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 2023.09.30 22:40:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 262.472
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 180
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 0.32 0.99
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Cl 06Sep2000
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 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 Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 159.560 0.59E-04 0.24E-03 0.14E-06
0 7 8.135 115.863 0.57E-04 0.24E-03 0.14E-06
1 7 8.135 88.339 0.37E-03 0.73E-03 0.10E-06
1 7 8.135 48.592 0.36E-03 0.71E-03 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 8.21, 16.42] = [ 18.87, 75.48] Ry
Optimized for a Real-space Cutoff 1.81 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 8.209 18.925 0.31E-03 0.76E-03 0.97E-06
0 9 8.209 11.970 0.28E-03 0.72E-03 0.93E-06
1 8 8.209 4.344 0.30E-03 0.14E-02 0.88E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 8.14, 16.47] = [ 18.53, 75.95] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 8.135 168.010 0.81E-04 0.25E-03 0.15E-06
0 7 8.135 164.674 0.79E-04 0.25E-03 0.14E-06
1 7 8.135 69.222 0.47E-03 0.95E-03 0.99E-07
1 7 8.135 56.786 0.47E-03 0.93E-03 0.97E-07
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0041 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0728 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0483 (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 0.100 0.998 0.611- 78 2.35 31 2.37 6 2.38 7 2.39
2 0.258 0.004 0.309- 32 2.34 8 2.35 41 2.36 5 2.36
3 0.091 0.005 0.436- 76 2.35 33 2.35 9 2.36 4 2.37
4 0.259 0.001 0.479- 3 2.37 34 2.37 10 2.38 39 2.39
5 0.102 0.005 0.261- 2 2.36 11 2.36 35 2.37 74 2.38
6 0.273 0.002 0.652- 37 2.35 36 2.37 12 2.37 1 2.38
7 0.091 0.166 0.567- 13 2.38 82 2.39 1 2.39 10 2.39
8 0.258 0.171 0.352- 14 2.34 2 2.35 9 2.35 45 2.35
9 0.088 0.172 0.393- 8 2.35 15 2.36 3 2.36 80 2.38
10 0.257 0.169 0.522- 43 2.36 16 2.37 4 2.38 7 2.39
11 0.154 0.172 0.223- 112 1.51 5 2.36 17 2.37 47 2.42
12 0.321 0.170 0.691- 111 1.51 18 2.36 6 2.37 48 2.41
13 0.089 0.333 0.612- 7 2.38 19 2.39 90 2.39 18 2.40
14 0.256 0.338 0.310- 8 2.34 20 2.35 53 2.35 17 2.36
15 0.088 0.339 0.436- 9 2.36 88 2.36 16 2.37 21 2.37
16 0.256 0.336 0.479- 22 2.36 15 2.37 10 2.37 51 2.38
17 0.100 0.338 0.262- 23 2.36 14 2.36 11 2.37 86 2.38
18 0.264 0.336 0.653- 24 2.32 12 2.36 49 2.37 13 2.40
19 0.092 0.501 0.568- 25 2.37 22 2.38 13 2.39 94 2.39
20 0.257 0.505 0.353- 26 2.34 14 2.35 21 2.35 57 2.35
21 0.087 0.507 0.393- 20 2.35 27 2.36 15 2.37 92 2.37
22 0.255 0.503 0.522- 55 2.35 16 2.36 28 2.37 19 2.38
23 0.153 0.504 0.223- 114 1.51 17 2.36 29 2.36 59 2.41
24 0.293 0.502 0.692- 30 2.32 18 2.32
25 0.091 0.665 0.613- 19 2.37 102 2.39 31 2.40 30 2.41
26 0.260 0.671 0.310- 32 2.34 20 2.34 29 2.35 65 2.35
27 0.088 0.674 0.436- 21 2.36 28 2.36 100 2.36 33 2.36
28 0.257 0.670 0.478- 34 2.35 27 2.36 22 2.37 63 2.38
29 0.105 0.672 0.262- 26 2.35 35 2.36 23 2.36 98 2.37
30 0.267 0.670 0.653- 24 2.32 36 2.37 61 2.37 25 2.41
31 0.096 0.832 0.568- 1 2.37 34 2.37 106 2.38 25 2.40
32 0.260 0.838 0.352- 26 2.34 69 2.34 2 2.34 33 2.35
33 0.091 0.840 0.393- 32 2.35 3 2.35 27 2.36 104 2.37
34 0.259 0.834 0.523- 28 2.35 67 2.36 31 2.37 4 2.37
35 0.155 0.838 0.222- 116 1.50 29 2.36 5 2.37 71 2.41
36 0.324 0.836 0.692- 115 1.50 6 2.37 30 2.37 72 2.42
37 0.429 0.004 0.605- 67 2.35 6 2.35 42 2.35 43 2.35
38 0.590 0.001 0.301- 41 2.38 44 2.39 77 2.39 68 2.40
39 0.428 1.000 0.435- 40 2.35 45 2.36 69 2.38 4 2.39
40 0.595 0.003 0.478- 39 2.35 46 2.36 70 2.36 75 2.37
41 0.415 0.004 0.261- 2 2.36 71 2.36 47 2.37 38 2.38
42 0.582 0.005 0.654- 37 2.35 48 2.37 72 2.37 73 2.38
43 0.427 0.173 0.563- 37 2.35 46 2.36 10 2.36 49 2.38
44 0.589 0.163 0.348- 50 2.37 45 2.37 81 2.38 38 2.39
45 0.426 0.168 0.394- 8 2.35 39 2.36 51 2.37 44 2.37
46 0.593 0.171 0.520- 79 2.35 40 2.36 52 2.36 43 2.36
47 0.362 0.172 0.223- 118 1.51 53 2.36 41 2.37 11 2.42
48 0.529 0.173 0.691- 117 1.51 42 2.37 54 2.38 12 2.41
49 0.425 0.342 0.606- 55 2.34 54 2.37 18 2.37 43 2.38
50 0.583 0.332 0.306- 44 2.37 56 2.38 89 2.38 53 2.39
51 0.426 0.336 0.436- 52 2.35 57 2.36 45 2.37 16 2.38
52 0.595 0.339 0.478- 51 2.35 46 2.36 87 2.36 58 2.36
53 0.413 0.337 0.263- 14 2.35 47 2.36 59 2.37 50 2.39
54 0.587 0.338 0.652- 49 2.37 60 2.37 85 2.38 48 2.38
55 0.425 0.505 0.562- 49 2.34 61 2.34 22 2.35 58 2.36
56 0.587 0.501 0.348- 57 2.36 50 2.38 93 2.38 62 2.39
57 0.426 0.504 0.394- 20 2.35 63 2.36 51 2.36 56 2.36
58 0.595 0.506 0.521- 64 2.35 91 2.36 55 2.36 52 2.36
59 0.360 0.503 0.223- 120 1.51 65 2.36 53 2.37 23 2.41
60 0.645 0.502 0.691- 119 1.51 54 2.37 66 2.38 96 2.45
61 0.429 0.665 0.607- 55 2.34 30 2.37 66 2.37 67 2.38
62 0.592 0.657 0.298- 65 2.38 56 2.39 68 2.47 101 2.62
63 0.428 0.672 0.437- 57 2.36 69 2.36 64 2.37 28 2.38
64 0.597 0.675 0.479- 58 2.35 99 2.36 63 2.37 70 2.38
65 0.414 0.670 0.261- 26 2.35 59 2.36 71 2.37 62 2.38
66 0.591 0.671 0.653- 97 2.37 61 2.37 72 2.38 60 2.38
67 0.430 0.834 0.564- 37 2.35 70 2.36 34 2.36 61 2.38
68 0.596 0.830 0.344- 105 2.39 38 2.40 69 2.42 62 2.47
69 0.431 0.834 0.391- 32 2.34 63 2.36 39 2.38 68 2.42
70 0.599 0.841 0.523- 67 2.36 40 2.36 64 2.38 103 2.39
71 0.363 0.838 0.223- 122 1.51 41 2.36 65 2.37 35 2.41
72 0.532 0.836 0.692- 121 1.51 42 2.37 66 2.38 36 2.42
73 0.760 0.018 0.616- 42 2.38 79 2.39 103 2.46 78 2.62
74 0.928 0.009 0.301- 80 2.37 77 2.38 5 2.38 104 2.39
75 0.760 0.003 0.433- 40 2.37 81 2.38 105 2.39 76 2.39
76 0.925 0.003 0.479- 3 2.35 82 2.37 106 2.37 75 2.39
77 0.760 0.013 0.258- 83 2.34 107 2.36 74 2.38 38 2.39
78 0.946 0.970 0.659- 84 2.26 108 2.32 1 2.35 73 2.62
79 0.755 0.170 0.565- 85 2.33 46 2.35 82 2.36 73 2.39
80 0.927 0.173 0.346- 74 2.37 9 2.38 81 2.38 86 2.38
81 0.759 0.170 0.390- 80 2.38 75 2.38 87 2.38 44 2.38
82 0.924 0.168 0.523- 79 2.36 76 2.37 88 2.38 7 2.39
83 0.747 0.187 0.220- 124 1.51 89 2.33 77 2.34
84 0.868 0.144 0.675- 123 1.51 78 2.26 90 2.36
85 0.750 0.337 0.606- 79 2.33 90 2.36 91 2.37 54 2.38
86 0.928 0.342 0.303- 92 2.36 89 2.37 17 2.38 80 2.38
87 0.760 0.337 0.434- 52 2.36 93 2.38 81 2.38 88 2.39
88 0.923 0.337 0.480- 15 2.36 82 2.38 94 2.38 87 2.39
89 0.754 0.348 0.264- 83 2.33 95 2.35 86 2.37 50 2.38
90 0.913 0.331 0.651- 84 2.36 85 2.36 96 2.38 13 2.39
91 0.755 0.512 0.567- 58 2.36 94 2.37 85 2.37 97 2.39
92 0.926 0.508 0.347- 86 2.36 21 2.37 93 2.38 98 2.38
93 0.759 0.505 0.390- 92 2.38 99 2.38 87 2.38 56 2.38
94 0.924 0.505 0.524- 91 2.37 100 2.38 88 2.38 19 2.39
95 0.703 0.533 0.239- 126 1.50 101 2.25 89 2.35
96 0.856 0.494 0.692- 125 1.51 90 2.38 102 2.39 60 2.45
97 0.759 0.680 0.610- 103 2.34 102 2.36 66 2.37 91 2.39
98 0.934 0.676 0.303- 101 2.35 104 2.36 29 2.37 92 2.38
99 0.761 0.672 0.434- 64 2.36 93 2.38 105 2.38 100 2.39
100 0.924 0.672 0.481- 27 2.36 94 2.38 106 2.38 99 2.39
101 0.780 0.706 0.256- 95 2.25 107 2.30 98 2.35 62 2.62
102 0.920 0.664 0.656- 97 2.36 108 2.37 96 2.39 25 2.39
103 0.764 0.848 0.569- 97 2.34 106 2.36 70 2.39 73 2.46
104 0.931 0.843 0.346- 98 2.36 33 2.37 105 2.37 74 2.39
105 0.762 0.836 0.389- 104 2.37 99 2.38 75 2.39 68 2.39
106 0.928 0.840 0.524- 103 2.36 76 2.37 31 2.38 100 2.38
107 0.785 0.860 0.209- 128 1.52 101 2.30 77 2.36
108 0.952 0.814 0.705- 127 1.53 78 2.32 102 2.37
109 0.505 0.626 0.899- 130 2.01 129 2.03 131 2.03 110 2.25
110 0.314 0.619 0.887- 133 1.50 132 2.03 134 2.05 109 2.25
111 0.275 0.169 0.736- 12 1.51
112 0.108 0.173 0.178- 11 1.51
113 0.231 0.511 0.760-
114 0.105 0.504 0.178- 23 1.51
115 0.278 0.839 0.737- 36 1.50
116 0.108 0.837 0.178- 35 1.50
117 0.573 0.175 0.736- 48 1.51
118 0.408 0.174 0.178- 47 1.51
119 0.602 0.501 0.737- 60 1.51
120 0.406 0.500 0.178- 59 1.51
121 0.577 0.838 0.737- 72 1.51
122 0.409 0.838 0.178- 71 1.51
123 0.776 0.142 0.709- 84 1.51
124 0.642 0.187 0.192- 83 1.51
125 0.898 0.489 0.737- 96 1.51
126 0.611 0.531 0.206- 95 1.50
127 0.836 0.829 0.728- 108 1.53
128 0.670 0.847 0.187- 107 1.52
129 0.573 0.770 0.873- 109 2.03
130 0.534 0.629 0.962- 109 2.01
131 0.580 0.482 0.874- 109 2.03
132 0.247 0.463 0.902- 110 2.03
133 0.239 0.667 0.853- 110 1.50 134 2.36
134 0.235 0.746 0.922- 110 2.05 133 2.36
LATTYP: Found a simple tetragonal cell.
ALAT = 11.6024400000
C/A-ratio = 2.7070443803
Lattice vectors:
A1 = ( 11.6024400000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.6024400000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 31.4083200000)
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 : 4228.0817
direct lattice vectors reciprocal lattice vectors
11.602440000 0.000000000 0.000000000 0.086188767 0.000000000 0.000000000
0.000000000 11.602440000 0.000000000 0.000000000 0.086188767 0.000000000
0.000000000 0.000000000 31.408320000 0.000000000 0.000000000 0.031838698
length of vectors
11.602440000 11.602440000 31.408320000 0.086188767 0.086188767 0.031838698
position of ions in fractional coordinates (direct lattice)
0.099856560 0.998429970 0.611493140
0.258462840 0.004422370 0.309451320
0.091259760 0.005327680 0.436203180
0.258963310 0.001267480 0.479166550
0.102081790 0.004827370 0.261433590
0.272763930 0.002291790 0.652331590
0.090821090 0.166131020 0.567494110
0.257715250 0.170629410 0.352101760
0.088178530 0.172157900 0.392986560
0.256564620 0.169296750 0.522347670
0.153553940 0.171928780 0.223017880
0.321113740 0.170307280 0.691232010
0.089403260 0.333092940 0.611557870
0.256362080 0.338301090 0.310437570
0.087777660 0.338941310 0.436084150
0.255778650 0.335918210 0.478733100
0.100432120 0.338208010 0.262068460
0.263762680 0.335542600 0.652642700
0.092036730 0.501444200 0.567851100
0.257413120 0.505366080 0.352648810
0.087155920 0.507061890 0.393301620
0.255012620 0.503089410 0.521715850
0.152567900 0.503944750 0.222978900
0.292737170 0.502103410 0.692175470
0.090712320 0.665369460 0.613070160
0.260039680 0.670682400 0.309716690
0.088298100 0.673677620 0.436402840
0.257103070 0.670403170 0.478443510
0.104907920 0.672056630 0.261624120
0.267029370 0.670351340 0.653351340
0.095736000 0.832106320 0.567921100
0.259775250 0.837551310 0.351523310
0.090935000 0.839921730 0.392916010
0.259421130 0.833963130 0.522695920
0.154657140 0.838396940 0.222451310
0.323917650 0.836304580 0.691892400
0.428649140 0.003934920 0.604568980
0.590468610 0.001238920 0.300739850
0.427578520 0.999894870 0.435451130
0.594834340 0.003095110 0.477656790
0.414894530 0.003969400 0.261489000
0.581881280 0.004898100 0.653521730
0.426744780 0.173269350 0.563472950
0.588737820 0.163304550 0.347572900
0.426337340 0.168376020 0.393500370
0.592708320 0.170526090 0.520062480
0.361806320 0.171520190 0.223295100
0.528835290 0.172950020 0.691411600
0.424720650 0.342308460 0.606202400
0.582835090 0.332370930 0.305526590
0.425872650 0.336014890 0.436472950
0.595155360 0.338541370 0.477809510
0.412812790 0.337413120 0.262671930
0.587042870 0.337834180 0.651717210
0.425416930 0.504848540 0.562121870
0.587274200 0.501117030 0.348306620
0.425953860 0.504290110 0.394289240
0.594565610 0.506326460 0.520527170
0.360017400 0.502774050 0.222857160
0.644717170 0.501933350 0.691296980
0.428743670 0.665404670 0.607249300
0.592281950 0.656530760 0.298373200
0.427839510 0.672279700 0.436605400
0.597244770 0.674514160 0.478574740
0.413997070 0.669682180 0.260931400
0.591477820 0.670697820 0.652992840
0.429549700 0.833919320 0.564143740
0.595746720 0.830285570 0.343541530
0.431363410 0.834168740 0.390903270
0.599422090 0.840810340 0.523005320
0.362734980 0.837713300 0.222520980
0.532486450 0.835852440 0.692001670
0.759841430 0.018455360 0.615868310
0.927857850 0.008846140 0.301355470
0.760265150 0.002505900 0.433406360
0.924996050 0.002669330 0.478945330
0.760374570 0.012846420 0.257735220
0.946310640 0.970253080 0.659389260
0.755238660 0.170135240 0.564641730
0.927017210 0.172792470 0.346359160
0.759327100 0.169794010 0.389747990
0.924307060 0.168224280 0.522926640
0.747496680 0.186801740 0.220028570
0.868234670 0.143680840 0.674892790
0.750365100 0.337402300 0.605829760
0.928119120 0.341811720 0.303253810
0.760019470 0.337024680 0.433692040
0.922762200 0.337341700 0.480106530
0.753704100 0.348369780 0.264053490
0.912835590 0.330574320 0.650712720
0.754741890 0.511999700 0.566551000
0.926288650 0.508415000 0.346603430
0.758791610 0.504664260 0.390076760
0.923508340 0.504500560 0.524150820
0.703399920 0.532923120 0.239498290
0.855816440 0.493631880 0.691854720
0.759443220 0.680375080 0.610420430
0.933992470 0.676408370 0.302957410
0.761222760 0.671726490 0.433930220
0.923507450 0.672091170 0.480582720
0.779965690 0.706074200 0.255554210
0.920276520 0.663718260 0.656028870
0.763760680 0.848485080 0.569046010
0.930751630 0.842892140 0.346248790
0.761510140 0.836335450 0.388678600
0.927640800 0.839803500 0.524393430
0.785299030 0.859673330 0.209066350
0.951568180 0.814490720 0.705443250
0.505303820 0.625850330 0.899021250
0.314140040 0.619305860 0.887371200
0.274570940 0.169470000 0.735985100
0.107580130 0.173257850 0.178179820
0.230503920 0.511105830 0.759752100
0.105331540 0.503556240 0.178310330
0.278059800 0.838832100 0.736696210
0.108280030 0.836875300 0.177715720
0.573162450 0.174596130 0.736487420
0.407962430 0.173956350 0.178483150
0.602401030 0.500956490 0.736620790
0.405770650 0.499926300 0.177980710
0.577372180 0.838242480 0.736968220
0.409381600 0.837593120 0.177790830
0.776205800 0.141543510 0.708688360
0.641579410 0.187107010 0.191981880
0.897951290 0.488722810 0.737225060
0.610929780 0.531485230 0.205916760
0.836013210 0.828864600 0.727982910
0.669550420 0.846891570 0.186655040
0.573364000 0.770291110 0.872841510
0.533732310 0.629474690 0.961988600
0.580235040 0.482267130 0.874314430
0.246693540 0.463323870 0.902224180
0.238817860 0.666627970 0.852706250
0.235045820 0.746020700 0.921976010
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
----------------------------------------------------------------------------------------
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)
0.043094384 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043094384 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.031838698 0.000000000 0.000000000 1.000000000
Length of vectors
0.043094384 0.043094384 0.031838698
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
0.043094 0.000000 0.000000 1.000000
0.000000 0.043094 0.000000 1.000000
0.043094 0.043094 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 318
number of dos NEDOS = 301 number of ions NIONS = 134
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 290304
max r-space proj IRMAX = 1749 max aug-charges IRDMAX= 2495
dimension x,y,z NGX = 48 NGY = 48 NGZ = 126
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 252
support grid NGXF= 96 NGYF= 96 NGZF= 252
ions per type = 110 18 6
NGX,Y,Z is equivalent to a cutoff of 6.88, 6.88, 6.67 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.76, 13.76, 13.34 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 = 262.5 eV 19.29 Ry 4.39 a.u. 15.33 15.33 41.49*2*pi/ulx,y,z
ENINI = 262.5 initial cutoff
ENAUG = 400.0 eV augmentation charge cutoff
NELM = 180; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 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
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= -0.308E-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 1.00 35.45
Ionic Valenz
ZVAL = 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 500.0000 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 = 0.79E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 31.55 212.93
Fermi-wavevector in a.u.,A,eV,Ry = 0.803558 1.518504 8.785349 0.645705
Thomas-Fermi vector in A = 1.911448
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 : 262.47
volume of cell : 4228.08
direct lattice vectors reciprocal lattice vectors
11.602440000 0.000000000 0.000000000 0.086188767 0.000000000 0.000000000
0.000000000 11.602440000 0.000000000 0.000000000 0.086188767 0.000000000
0.000000000 0.000000000 31.408320000 0.000000000 0.000000000 0.031838698
length of vectors
11.602440000 11.602440000 31.408320000 0.086188767 0.086188767 0.031838698
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04309438 0.00000000 0.00000000 0.250
0.00000000 0.04309438 0.00000000 0.250
0.04309438 0.04309438 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)
0.09985656 0.99842997 0.61149314
0.25846284 0.00442237 0.30945132
0.09125976 0.00532768 0.43620318
0.25896331 0.00126748 0.47916655
0.10208179 0.00482737 0.26143359
0.27276393 0.00229179 0.65233159
0.09082109 0.16613102 0.56749411
0.25771525 0.17062941 0.35210176
0.08817853 0.17215790 0.39298656
0.25656462 0.16929675 0.52234767
0.15355394 0.17192878 0.22301788
0.32111374 0.17030728 0.69123201
0.08940326 0.33309294 0.61155787
0.25636208 0.33830109 0.31043757
0.08777766 0.33894131 0.43608415
0.25577865 0.33591821 0.47873310
0.10043212 0.33820801 0.26206846
0.26376268 0.33554260 0.65264270
0.09203673 0.50144420 0.56785110
0.25741312 0.50536608 0.35264881
0.08715592 0.50706189 0.39330162
0.25501262 0.50308941 0.52171585
0.15256790 0.50394475 0.22297890
0.29273717 0.50210341 0.69217547
0.09071232 0.66536946 0.61307016
0.26003968 0.67068240 0.30971669
0.08829810 0.67367762 0.43640284
0.25710307 0.67040317 0.47844351
0.10490792 0.67205663 0.26162412
0.26702937 0.67035134 0.65335134
0.09573600 0.83210632 0.56792110
0.25977525 0.83755131 0.35152331
0.09093500 0.83992173 0.39291601
0.25942113 0.83396313 0.52269592
0.15465714 0.83839694 0.22245131
0.32391765 0.83630458 0.69189240
0.42864914 0.00393492 0.60456898
0.59046861 0.00123892 0.30073985
0.42757852 0.99989487 0.43545113
0.59483434 0.00309511 0.47765679
0.41489453 0.00396940 0.26148900
0.58188128 0.00489810 0.65352173
0.42674478 0.17326935 0.56347295
0.58873782 0.16330455 0.34757290
0.42633734 0.16837602 0.39350037
0.59270832 0.17052609 0.52006248
0.36180632 0.17152019 0.22329510
0.52883529 0.17295002 0.69141160
0.42472065 0.34230846 0.60620240
0.58283509 0.33237093 0.30552659
0.42587265 0.33601489 0.43647295
0.59515536 0.33854137 0.47780951
0.41281279 0.33741312 0.26267193
0.58704287 0.33783418 0.65171721
0.42541693 0.50484854 0.56212187
0.58727420 0.50111703 0.34830662
0.42595386 0.50429011 0.39428924
0.59456561 0.50632646 0.52052717
0.36001740 0.50277405 0.22285716
0.64471717 0.50193335 0.69129698
0.42874367 0.66540467 0.60724930
0.59228195 0.65653076 0.29837320
0.42783951 0.67227970 0.43660540
0.59724477 0.67451416 0.47857474
0.41399707 0.66968218 0.26093140
0.59147782 0.67069782 0.65299284
0.42954970 0.83391932 0.56414374
0.59574672 0.83028557 0.34354153
0.43136341 0.83416874 0.39090327
0.59942209 0.84081034 0.52300532
0.36273498 0.83771330 0.22252098
0.53248645 0.83585244 0.69200167
0.75984143 0.01845536 0.61586831
0.92785785 0.00884614 0.30135547
0.76026515 0.00250590 0.43340636
0.92499605 0.00266933 0.47894533
0.76037457 0.01284642 0.25773522
0.94631064 0.97025308 0.65938926
0.75523866 0.17013524 0.56464173
0.92701721 0.17279247 0.34635916
0.75932710 0.16979401 0.38974799
0.92430706 0.16822428 0.52292664
0.74749668 0.18680174 0.22002857
0.86823467 0.14368084 0.67489279
0.75036510 0.33740230 0.60582976
0.92811912 0.34181172 0.30325381
0.76001947 0.33702468 0.43369204
0.92276220 0.33734170 0.48010653
0.75370410 0.34836978 0.26405349
0.91283559 0.33057432 0.65071272
0.75474189 0.51199970 0.56655100
0.92628865 0.50841500 0.34660343
0.75879161 0.50466426 0.39007676
0.92350834 0.50450056 0.52415082
0.70339992 0.53292312 0.23949829
0.85581644 0.49363188 0.69185472
0.75944322 0.68037508 0.61042043
0.93399247 0.67640837 0.30295741
0.76122276 0.67172649 0.43393022
0.92350745 0.67209117 0.48058272
0.77996569 0.70607420 0.25555421
0.92027652 0.66371826 0.65602887
0.76376068 0.84848508 0.56904601
0.93075163 0.84289214 0.34624879
0.76151014 0.83633545 0.38867860
0.92764080 0.83980350 0.52439343
0.78529903 0.85967333 0.20906635
0.95156818 0.81449072 0.70544325
0.50530382 0.62585033 0.89902125
0.31414004 0.61930586 0.88737120
0.27457094 0.16947000 0.73598510
0.10758013 0.17325785 0.17817982
0.23050392 0.51110583 0.75975210
0.10533154 0.50355624 0.17831033
0.27805980 0.83883210 0.73669621
0.10828003 0.83687530 0.17771572
0.57316245 0.17459613 0.73648742
0.40796243 0.17395635 0.17848315
0.60240103 0.50095649 0.73662079
0.40577065 0.49992630 0.17798071
0.57737218 0.83824248 0.73696822
0.40938160 0.83759312 0.17779083
0.77620580 0.14154351 0.70868836
0.64157941 0.18710701 0.19198188
0.89795129 0.48872281 0.73722506
0.61092978 0.53148523 0.20591676
0.83601321 0.82886460 0.72798291
0.66955042 0.84689157 0.18665504
0.57336400 0.77029111 0.87284151
0.53373231 0.62947469 0.96198860
0.58023504 0.48226713 0.87431443
0.24669354 0.46332387 0.90222418
0.23881786 0.66662797 0.85270625
0.23504582 0.74602070 0.92197601
position of ions in cartesian coordinates (Angst):
1.15857975 11.58422382 19.20597222
2.99879959 0.05131028 9.71934608
1.05883589 0.06181409 13.70040906
3.00460627 0.01470586 15.04981634
1.18439784 0.05600927 8.21118985
3.16472713 0.02659036 20.48863932
1.05374625 1.92752519 17.82403660
2.99012573 1.97971749 11.05892475
1.02308610 1.99745171 12.34304763
2.97677561 1.96425538 16.40606277
1.78160038 1.99479335 7.00461694
3.72570290 1.97598000 21.71043616
1.03729596 3.86469085 19.20800528
2.97442565 3.92511810 9.75032254
1.01843503 3.93254621 13.69667053
2.96765644 3.89747088 15.03620240
1.16525765 3.92403814 8.23113005
3.06029067 3.89311288 20.49841077
1.06785064 5.81797624 17.83524906
2.98662028 5.86347962 11.07610667
1.01122133 5.88315516 12.35294314
2.95876862 5.83706469 16.38621837
1.77015991 5.84698873 7.00339264
3.39646545 5.82562469 21.74006866
1.05248425 7.71990924 19.25550377
3.01709478 7.78155231 9.72768091
1.02447341 7.81630417 13.70668005
2.98302294 7.77831256 15.02710686
1.21718785 7.79749673 8.21717408
3.09819224 7.77771120 20.52066796
1.11077120 9.65446365 17.83744764
3.01402675 9.71763882 11.04075661
1.05506788 9.74514148 12.34083178
3.00991810 9.67600718 16.41700072
1.79440019 9.72745019 6.98682193
3.75823510 9.70317371 21.73117790
4.97337593 0.04565467 18.98849599
6.85087662 0.01437449 9.44573345
4.96095412 11.60122024 13.67678844
6.90152974 0.03591083 15.00239731
4.81378889 0.04605473 8.21293019
6.75124264 0.05682991 20.52601962
4.95128071 2.01034724 17.69773872
6.83079523 1.89473124 10.91668087
4.94655341 1.95357267 12.35918554
6.87686272 1.97851873 16.33428879
4.19783612 1.99005271 7.01332396
6.13577972 2.00664223 21.71607678
4.92779586 3.97161337 19.03979896
6.76230916 3.85631377 9.59607691
4.94116187 3.89859260 13.70888208
6.90525436 3.92790593 15.00719399
4.78963563 3.91481548 8.25008403
6.81112968 3.91970080 20.46934268
4.93587441 5.85747489 17.65530357
6.81381367 5.81418027 10.93972578
4.94210410 5.85099574 12.38396262
6.89841182 5.87462237 16.34888392
4.17708028 5.83340575 6.99956900
7.48029228 5.82365158 21.71247676
4.97447271 7.72031776 19.07268033
6.87191579 7.61735875 9.37140095
4.96398224 7.80008488 13.71304212
6.92949661 7.82601007 15.03122858
4.80337616 7.76994731 8.19541691
6.86258592 7.78173121 20.50940808
4.98382462 9.67549888 17.71880711
6.91211557 9.63333851 10.79006231
5.00486808 9.67839276 12.27761499
6.95475883 9.75545152 16.42671845
4.20861084 9.71951830 6.98901015
6.17814209 9.69792778 21.73460989
8.81601460 0.21412721 19.34338896
10.76541503 0.10263681 9.46506904
8.82093079 0.02907455 13.61256564
10.73221117 0.03097074 15.04286819
8.82220033 0.14904982 8.09503027
10.97951242 11.25730315 20.71030888
8.76261124 1.97398391 17.73444814
10.75566156 2.00481427 10.87855933
8.81004712 1.97002481 12.24132959
10.72421721 1.95181212 16.42424725
8.67278538 2.16735598 6.91072774
10.07364066 1.66704833 21.19724871
8.70606605 3.91468994 19.02809497
10.76844640 3.96584997 9.52469271
8.81808030 3.91030863 13.62153837
10.70629306 3.91398683 15.07933953
8.74480660 4.04193947 8.29347651
10.59112016 3.83546871 20.43779334
8.75684749 5.94044580 17.79441510
10.74720848 5.89885453 10.88623144
8.80383413 5.85533680 12.25165570
10.71495010 5.85343748 16.46269668
8.16115537 6.18320852 7.52223893
9.92955890 5.72733427 21.72999444
8.81139439 7.89401104 19.17228020
10.83659159 7.84798753 9.51538328
8.83204140 7.79366630 13.62901921
10.71493978 7.79789747 15.09429586
9.04950512 8.19218354 8.02652841
10.67745311 7.70075129 20.60476468
8.86148746 9.84449723 17.87277918
10.79898994 9.77960548 10.87509280
8.83537571 9.70353188 12.20774185
10.76289672 9.74376972 16.47031666
9.11138488 9.97430823 6.56642282
11.04051271 9.45007971 22.15678734
5.86275725 7.26139090 28.23674711
3.64479097 7.18545908 27.87083861
3.18569286 1.96626551 23.11605554
1.24819200 2.01021381 5.59632880
2.67440790 5.93007473 23.86253708
1.22210287 5.84248106 5.60042790
3.22617215 9.73249911 23.13839031
1.25631255 9.70979546 5.58175220
6.65008294 2.02574112 23.13183256
4.73335962 2.01831811 5.60585589
6.98932181 5.81231762 23.13602149
4.70792962 5.80036490 5.59007509
6.69892608 9.72565808 23.14693368
4.74982545 9.71812392 5.58411128
9.00588122 1.64225008 22.25871079
7.44388661 2.17089786 6.02982832
10.41842597 5.67037708 23.15500060
7.08827612 6.16652549 6.46749949
9.69979311 9.61685179 22.86472019
7.76841858 9.82600863 5.86252123
6.65242141 8.93725639 27.41448546
6.19259710 7.30344232 30.21444579
6.73214224 5.59547544 27.46074740
2.86224700 5.37568740 28.33734576
2.77086989 7.73451102 26.78207077
2.72710502 8.65566041 28.95771755
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40847
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40830
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40830
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40804
maximum and minimum number of plane-waves per node : 40847 40804
maximum number of plane-waves: 40847
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 41
IXMIN= -15 IYMIN= -15 IZMIN= -41
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 168 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 1136392. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13156. kBytes
fftplans : 79620. kBytes
grid : 161169. kBytes
one-center: 411. kBytes
wavefun : 852036. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 83
(NGX = 96 NGY = 96 NGZ =252)
gives a total of 79763 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 500.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1673
Maximum index for augmentation-charges 2254 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.110
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2608
total energy-change (2. order) : 0.1602309E+04 (-0.1241529E+05)
number of electron 500.0000000 magnetization
augmentation part 500.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54022.21534630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -870.86149919
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.00849021
eigenvalues EBANDS = -327.53313626
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1602.30920556 eV
energy without entropy = 1602.31769577 energy(sigma->0) = 1602.31203563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3100
total energy-change (2. order) :-0.2064798E+04 (-0.1980572E+04)
number of electron 500.0000000 magnetization
augmentation part 500.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54022.21534630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -870.86149919
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.00442790
eigenvalues EBANDS = -2392.33561152
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.48920739 eV
energy without entropy = -462.48477949 energy(sigma->0) = -462.48773142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.2003670E+03 (-0.1969147E+03)
number of electron 500.0000000 magnetization
augmentation part 500.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54022.21534630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -870.86149919
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.05957657
eigenvalues EBANDS = -2592.64743334
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -662.85617788 eV
energy without entropy = -662.79660131 energy(sigma->0) = -662.83631902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) :-0.7990689E+01 (-0.7945980E+01)
number of electron 500.0000000 magnetization
augmentation part 500.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54022.21534630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -870.86149919
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.05640980
eigenvalues EBANDS = -2600.64128907
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -670.84686684 eV
energy without entropy = -670.79045704 energy(sigma->0) = -670.82806357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.3187676E+00 (-0.3184901E+00)
number of electron 500.0000053 magnetization
augmentation part -31.3112399 magnetization
Broyden mixing:
rms(total) = 0.46894E+01 rms(broyden)= 0.46890E+01
rms(prec ) = 0.47455E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54022.21534630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -870.86149919
PAW double counting = 11683.68379539 -9749.26500181
entropy T*S EENTRO = -0.05619239
eigenvalues EBANDS = -2600.96027404
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -671.16563440 eV
energy without entropy = -671.10944201 energy(sigma->0) = -671.14690360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.1197858E+02 (-0.1046572E+01)
number of electron 500.0000052 magnetization
augmentation part -30.9583590 magnetization
Broyden mixing:
rms(total) = 0.27798E+01 rms(broyden)= 0.27798E+01
rms(prec ) = 0.28146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3387
2.3387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54193.73259303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -854.36784837
PAW double counting = 24913.07584795 -22985.18228951
entropy T*S EENTRO = -0.04282943
eigenvalues EBANDS = -2427.44622430
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -659.18705274 eV
energy without entropy = -659.14422331 energy(sigma->0) = -659.17277627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3096
total energy-change (2. order) : 0.2576945E+01 (-0.4212240E+01)
number of electron 500.0000050 magnetization
augmentation part -30.6712548 magnetization
Broyden mixing:
rms(total) = 0.68272E+00 rms(broyden)= 0.68250E+00
rms(prec ) = 0.84265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5393
0.6597 2.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54459.00133927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -828.74994019
PAW double counting = 54941.18623710 -53021.30688707
entropy T*S EENTRO = -0.01503422
eigenvalues EBANDS = -2177.23202787
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.61010758 eV
energy without entropy = -656.59507336 energy(sigma->0) = -656.60509617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3160
total energy-change (2. order) : 0.2144842E+01 (-0.8033008E+00)
number of electron 500.0000058 magnetization
augmentation part -30.6355454 magnetization
Broyden mixing:
rms(total) = 0.43246E+00 rms(broyden)= 0.43236E+00
rms(prec ) = 0.46136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
2.4681 0.6296 0.6296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54470.25206105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.46968299
PAW double counting = 56789.75555147 -54869.89069663
entropy T*S EENTRO = -0.04639209
eigenvalues EBANDS = -2165.07086786
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46526522 eV
energy without entropy = -654.41887312 energy(sigma->0) = -654.44980118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.1127340E+00 (-0.4080012E+00)
number of electron 500.0000056 magnetization
augmentation part -30.6314746 magnetization
Broyden mixing:
rms(total) = 0.34940E+00 rms(broyden)= 0.34933E+00
rms(prec ) = 0.40097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.4551 0.8017 0.6319 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54478.11013962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.06530853
PAW double counting = 57659.48892062 -55739.39499587
entropy T*S EENTRO = -0.00961210
eigenvalues EBANDS = -2157.99574763
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.57799918 eV
energy without entropy = -654.56838708 energy(sigma->0) = -654.57479515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.2307094E+00 (-0.7347891E+00)
number of electron 500.0000058 magnetization
augmentation part -30.6363977 magnetization
Broyden mixing:
rms(total) = 0.35820E+00 rms(broyden)= 0.35815E+00
rms(prec ) = 0.45252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
2.3458 1.3467 1.3467 0.4484 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54487.37944768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.21054341
PAW double counting = 57552.58459858 -55632.20629680
entropy T*S EENTRO = 0.04481333
eigenvalues EBANDS = -2149.15071654
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.80870859 eV
energy without entropy = -654.85352192 energy(sigma->0) = -654.82364637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.3736315E+00 (-0.1051688E+00)
number of electron 500.0000056 magnetization
augmentation part -30.6482554 magnetization
Broyden mixing:
rms(total) = 0.99727E-01 rms(broyden)= 0.99666E-01
rms(prec ) = 0.10567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
2.1766 2.1766 1.1892 0.9221 0.4451 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54493.92863629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.73925315
PAW double counting = 56879.78027896 -54958.87296814
entropy T*S EENTRO = -0.06253885
eigenvalues EBANDS = -2142.12084358
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.43507710 eV
energy without entropy = -654.37253825 energy(sigma->0) = -654.41423082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.2549312E-01 (-0.2980044E-01)
number of electron 500.0000055 magnetization
augmentation part -30.6678713 magnetization
Broyden mixing:
rms(total) = 0.76443E-01 rms(broyden)= 0.76416E-01
rms(prec ) = 0.83906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
2.2163 1.7257 1.5886 0.6879 0.6879 0.4262 0.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54506.55094767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.55175189
PAW double counting = 56972.11327816 -55050.90354108
entropy T*S EENTRO = -0.06507575
eigenvalues EBANDS = -2130.01141593
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46057022 eV
energy without entropy = -654.39549447 energy(sigma->0) = -654.43887831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) :-0.3881979E-03 (-0.2743806E-02)
number of electron 500.0000055 magnetization
augmentation part -30.6623825 magnetization
Broyden mixing:
rms(total) = 0.73933E-01 rms(broyden)= 0.73928E-01
rms(prec ) = 0.87603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
2.0626 2.0626 1.0262 1.0262 0.9639 0.9639 0.4413 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54508.28040923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.41031138
PAW double counting = 56931.05368009 -55009.88124656
entropy T*S EENTRO = -0.06409555
eigenvalues EBANDS = -2128.38745972
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46095842 eV
energy without entropy = -654.39686287 energy(sigma->0) = -654.43959324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.7348430E-02 (-0.1462959E-02)
number of electron 500.0000055 magnetization
augmentation part -30.6626403 magnetization
Broyden mixing:
rms(total) = 0.42382E-01 rms(broyden)= 0.42375E-01
rms(prec ) = 0.46055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
2.6351 2.6351 1.5880 1.5880 1.0508 0.8675 0.8675 0.4416 0.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54511.92304757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -827.27816268
PAW double counting = 56825.73587757 -54904.56308000
entropy T*S EENTRO = -0.06974201
eigenvalues EBANDS = -2124.86433924
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.45360999 eV
energy without entropy = -654.38386798 energy(sigma->0) = -654.43036266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.7352778E-02 (-0.2587422E-02)
number of electron 500.0000055 magnetization
augmentation part -30.6617147 magnetization
Broyden mixing:
rms(total) = 0.45704E-01 rms(broyden)= 0.45698E-01
rms(prec ) = 0.60247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
2.5612 2.5612 1.5257 1.5257 0.4421 0.4421 0.9628 0.9628 0.8234 0.8234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54527.33038767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.83886944
PAW double counting = 56567.79121600 -54646.55819761
entropy T*S EENTRO = -0.06925896
eigenvalues EBANDS = -2109.96434903
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46096277 eV
energy without entropy = -654.39170381 energy(sigma->0) = -654.43787645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.2536217E-02 (-0.1018061E-02)
number of electron 500.0000056 magnetization
augmentation part -30.6624248 magnetization
Broyden mixing:
rms(total) = 0.20664E-01 rms(broyden)= 0.20653E-01
rms(prec ) = 0.22516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
2.5536 2.5536 1.2378 1.2378 1.2596 1.2596 0.8256 0.8256 0.4419 0.4419
0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54528.96737215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.81382013
PAW double counting = 56591.09473025 -54669.87375740
entropy T*S EENTRO = -0.07200609
eigenvalues EBANDS = -2108.33508497
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.45842655 eV
energy without entropy = -654.38642046 energy(sigma->0) = -654.43442452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) :-0.6440547E-03 (-0.1636020E-03)
number of electron 500.0000056 magnetization
augmentation part -30.6626492 magnetization
Broyden mixing:
rms(total) = 0.15199E-01 rms(broyden)= 0.15199E-01
rms(prec ) = 0.16513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.5786 2.5786 1.3275 1.3275 1.1556 1.1556 0.8064 0.8064 0.4420 0.4420
0.3959 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54529.96521855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.81770033
PAW double counting = 56595.67097436 -54674.45309179
entropy T*S EENTRO = -0.07167525
eigenvalues EBANDS = -2107.33124298
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.45907061 eV
energy without entropy = -654.38739536 energy(sigma->0) = -654.43517886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.7825469E-03 (-0.3251382E-04)
number of electron 500.0000056 magnetization
augmentation part -30.6624770 magnetization
Broyden mixing:
rms(total) = 0.12639E-01 rms(broyden)= 0.12639E-01
rms(prec ) = 0.14428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
3.1059 2.5456 1.5370 1.5370 1.6891 1.0604 1.0604 1.1948 0.8648 0.8648
0.4421 0.4421 0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54531.33101824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.81195840
PAW double counting = 56571.21497532 -54649.99281809
entropy T*S EENTRO = -0.07167636
eigenvalues EBANDS = -2105.97624133
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.45985315 eV
energy without entropy = -654.38817679 energy(sigma->0) = -654.43596103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) :-0.3383840E-02 (-0.1713471E-03)
number of electron 500.0000056 magnetization
augmentation part -30.6616225 magnetization
Broyden mixing:
rms(total) = 0.57642E-02 rms(broyden)= 0.57627E-02
rms(prec ) = 0.74141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
3.4589 2.3195 2.3195 1.5340 1.5340 1.4553 0.9552 0.9552 0.4421 0.4421
0.8399 0.8399 0.7400 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54536.61620556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.78187710
PAW double counting = 56534.83780808 -54613.61159572
entropy T*S EENTRO = -0.07107889
eigenvalues EBANDS = -2100.72917175
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46323699 eV
energy without entropy = -654.39215810 energy(sigma->0) = -654.43954403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1404433E-02 (-0.1150440E-03)
number of electron 500.0000056 magnetization
augmentation part -30.6603372 magnetization
Broyden mixing:
rms(total) = 0.83316E-02 rms(broyden)= 0.83303E-02
rms(prec ) = 0.86415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
3.6660 2.3331 2.0530 1.4821 1.4821 1.5594 0.9509 0.9509 0.9157 0.9157
0.4421 0.4421 0.7133 0.7133 0.5678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54538.35812741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.77499089
PAW double counting = 56543.62769336 -54622.40421185
entropy T*S EENTRO = -0.07111553
eigenvalues EBANDS = -2098.99277306
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46464143 eV
energy without entropy = -654.39352590 energy(sigma->0) = -654.44093625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.3234660E-03 (-0.9356888E-05)
number of electron 500.0000056 magnetization
augmentation part -30.6603512 magnetization
Broyden mixing:
rms(total) = 0.64259E-02 rms(broyden)= 0.64257E-02
rms(prec ) = 0.67374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
3.6482 2.3968 2.3968 1.6403 1.6403 1.6365 1.6365 0.9830 0.9830 0.4421
0.4421 0.9215 0.9215 0.8173 0.8173 0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54538.90881102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.76716967
PAW double counting = 56545.52068473 -54624.29461621
entropy T*S EENTRO = -0.07119070
eigenvalues EBANDS = -2098.45274598
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46496489 eV
energy without entropy = -654.39377420 energy(sigma->0) = -654.44123466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1031052E-02 (-0.3200890E-04)
number of electron 500.0000056 magnetization
augmentation part -30.6603962 magnetization
Broyden mixing:
rms(total) = 0.23537E-02 rms(broyden)= 0.23534E-02
rms(prec ) = 0.25268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
5.2584 2.6546 2.0871 2.0871 1.6173 1.6173 1.2596 1.2596 0.9413 0.9413
0.4421 0.4421 0.8655 0.8655 0.7445 0.7445 0.6345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54540.31047737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.74786877
PAW double counting = 56561.93512132 -54640.70818904
entropy T*S EENTRO = -0.07139526
eigenvalues EBANDS = -2097.07207077
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46599595 eV
energy without entropy = -654.39460069 energy(sigma->0) = -654.44219753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4105828E-03 (-0.1652442E-04)
number of electron 500.0000056 magnetization
augmentation part -30.6606609 magnetization
Broyden mixing:
rms(total) = 0.18273E-02 rms(broyden)= 0.18269E-02
rms(prec ) = 0.19254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
5.5686 2.8393 2.1955 2.1432 1.5887 1.5887 1.0108 1.0108 1.2064 0.9797
0.9797 0.4421 0.4421 0.8539 0.8539 0.7522 0.7522 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54541.12784871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.74847226
PAW double counting = 56557.62682365 -54636.39795663
entropy T*S EENTRO = -0.07138400
eigenvalues EBANDS = -2096.25645251
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46640653 eV
energy without entropy = -654.39502253 energy(sigma->0) = -654.44261186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1261735E-03 (-0.2406564E-05)
number of electron 500.0000056 magnetization
augmentation part -30.6607427 magnetization
Broyden mixing:
rms(total) = 0.16085E-02 rms(broyden)= 0.16084E-02
rms(prec ) = 0.16754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
5.7088 3.0079 2.4385 1.5586 1.5586 1.4772 1.4772 1.5638 1.5638 0.9342
0.9342 0.4421 0.4421 0.8552 0.8552 0.8321 0.8321 0.6276 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54541.31275780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.74964992
PAW double counting = 56557.49866868 -54636.27002955
entropy T*S EENTRO = -0.07137530
eigenvalues EBANDS = -2096.07027275
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46653270 eV
energy without entropy = -654.39515740 energy(sigma->0) = -654.44274093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1046622E-03 (-0.1064433E-05)
number of electron 500.0000056 magnetization
augmentation part -30.6607475 magnetization
Broyden mixing:
rms(total) = 0.68198E-03 rms(broyden)= 0.68196E-03
rms(prec ) = 0.76951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
6.2144 3.0490 1.6355 1.6355 2.2319 2.2319 2.0919 1.3627 1.2312 1.2312
0.9765 0.9765 0.4421 0.4421 0.8525 0.8525 0.8124 0.8124 0.8015 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54541.43660919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.75058572
PAW double counting = 56551.98141474 -54630.75389121
entropy T*S EENTRO = -0.07135771
eigenvalues EBANDS = -2095.94449221
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46663736 eV
energy without entropy = -654.39527965 energy(sigma->0) = -654.44285146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1227956E-03 (-0.2067901E-05)
number of electron 500.0000056 magnetization
augmentation part -30.6607763 magnetization
Broyden mixing:
rms(total) = 0.10875E-02 rms(broyden)= 0.10875E-02
rms(prec ) = 0.11406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
6.3963 3.1668 2.4627 2.4627 1.6317 1.6317 1.5787 1.5787 1.3454 1.3454
0.9593 0.9593 0.4421 0.4421 1.1179 0.8543 0.8543 0.8172 0.8172 0.8015
0.6274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54541.58588773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.75417860
PAW double counting = 56544.47309796 -54623.24534024
entropy T*S EENTRO = -0.07130034
eigenvalues EBANDS = -2095.79203516
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46676016 eV
energy without entropy = -654.39545982 energy(sigma->0) = -654.44299338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2921842E-04 (-0.6489238E-06)
number of electron 500.0000056 magnetization
augmentation part -30.6607763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 136.06827384
Ewald energy TEWEN = 40733.98636260
-Hartree energ DENC = -54541.67245275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -826.75168714
PAW double counting = 56549.77736603 -54628.54921372
entropy T*S EENTRO = -0.07132361
eigenvalues EBANDS = -2095.70836213
atomic energy EATOM = 14018.45424750
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -654.46678938 eV
energy without entropy = -654.39546576 energy(sigma->0) = -654.44301484
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201 0.9406
(the norm of the test charge is 1.0000)
1 -88.1559 2 -87.8569 3 -88.0107 4 -88.1182 5 -87.9512
6 -87.9582 7 -88.1956 8 -87.9243 9 -88.0290 10 -88.0955
11 -87.9930 12 -88.0147 13 -88.2665 14 -87.8799 15 -88.0418
16 -88.0701 17 -88.0013 18 -88.1010 19 -88.1388 20 -87.9472
21 -88.0486 22 -88.0503 23 -88.0049 24 -88.4822 25 -88.1526
26 -87.8425 27 -88.0326 28 -88.0450 29 -87.9518 30 -88.0507
31 -88.0922 32 -87.9106 33 -88.0097 34 -88.0356 35 -87.9757
36 -87.9993 37 -87.8357 38 -88.2195 39 -88.0772 40 -88.0238
41 -87.9692 42 -87.9776 43 -88.0189 44 -88.1347 45 -88.0352
46 -88.0110 47 -88.0084 48 -88.0259 49 -88.0204 50 -88.2148
51 -88.0522 52 -88.0249 53 -88.0007 54 -88.0025 55 -87.9375
56 -88.1329 57 -88.0208 58 -88.0007 59 -88.0221 60 -88.0606
61 -87.9941 62 -88.4817 63 -88.0620 64 -88.0602 65 -88.0022
66 -87.9707 67 -87.9987 68 -88.3856 69 -88.1126 70 -88.1029
71 -87.9943 72 -88.0107 73 -88.4165 74 -88.1301 75 -88.1468
76 -88.0589 77 -88.0166 78 -88.1708 79 -87.9880 80 -88.1237
81 -88.1484 82 -88.1080 83 -88.1156 84 -88.4654 85 -87.9651
86 -88.2200 87 -88.1349 88 -88.1179 89 -88.2499 90 -88.1720
91 -88.0426 92 -88.1615 93 -88.1646 94 -88.1265 95 -88.5084
96 -88.1040 97 -87.9135 98 -88.1741 99 -88.1287 100 -88.1166
101 -88.2240 102 -87.8883 103 -88.2197 104 -88.0937 105 -88.1637
106 -88.0991 107 -87.5622 108 -87.4426 109 -90.0539 110 -89.7351
111 -35.3679 112 -35.3541 113 -34.4001 114 -35.3867 115 -35.3270
116 -35.3199 117 -35.3879 118 -35.3684 119 -35.3677 120 -35.4005
121 -35.3363 122 -35.3370 123 -35.7644 124 -35.4504 125 -35.3240
126 -35.8444 127 -34.9019 128 -35.0142 129 -95.7043 130 -95.6623
131 -95.6289 132 -95.2025 133 -96.7670 134 -94.6362
E-fermi : 1.1497 XC(G=0): -6.0667 alpha+bet : -6.6246
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.9052 2.00000
2 -16.2649 2.00000
3 -15.3455 2.00000
4 -15.2991 2.00000
5 -15.1012 2.00000
6 -14.4772 2.00000
7 -10.7096 2.00000
8 -10.4747 2.00000
9 -10.0505 2.00000
10 -9.8613 2.00000
11 -9.8050 2.00000
12 -9.7738 2.00000
13 -9.7672 2.00000
14 -9.6722 2.00000
15 -9.5700 2.00000
16 -9.5419 2.00000
17 -9.4897 2.00000
18 -9.3893 2.00000
19 -9.2477 2.00000
20 -9.1779 2.00000
21 -9.1572 2.00000
22 -9.0612 2.00000
23 -8.8946 2.00000
24 -8.8716 2.00000
25 -8.8459 2.00000
26 -8.8339 2.00000
27 -8.7543 2.00000
28 -8.7495 2.00000
29 -8.6991 2.00000
30 -8.6572 2.00000
31 -8.5981 2.00000
32 -8.5602 2.00000
33 -8.5564 2.00000
34 -8.5133 2.00000
35 -8.4720 2.00000
36 -8.3780 2.00000
37 -8.3513 2.00000
38 -8.3054 2.00000
39 -8.1665 2.00000
40 -8.1505 2.00000
41 -8.0480 2.00000
42 -7.9978 2.00000
43 -7.9507 2.00000
44 -7.9132 2.00000
45 -7.8512 2.00000
46 -7.8046 2.00000
47 -7.6809 2.00000
48 -7.6667 2.00000
49 -7.6417 2.00000
50 -7.6064 2.00000
51 -7.4811 2.00000
52 -7.3784 2.00000
53 -7.3631 2.00000
54 -7.3460 2.00000
55 -7.2829 2.00000
56 -7.1971 2.00000
57 -7.1553 2.00000
58 -7.1301 2.00000
59 -7.0886 2.00000
60 -7.0614 2.00000
61 -6.7800 2.00000
62 -6.7623 2.00000
63 -6.7207 2.00000
64 -6.7013 2.00000
65 -6.4779 2.00000
66 -6.4083 2.00000
67 -6.3461 2.00000
68 -6.3147 2.00000
69 -6.3015 2.00000
70 -6.2843 2.00000
71 -6.1243 2.00000
72 -6.0210 2.00000
73 -5.9681 2.00000
74 -5.8919 2.00000
75 -5.8571 2.00000
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84 -5.4134 2.00000
85 -5.4115 2.00000
86 -5.3510 2.00000
87 -5.3228 2.00000
88 -5.2616 2.00000
89 -5.2457 2.00000
90 -5.1639 2.00000
91 -5.1001 2.00000
92 -5.0701 2.00000
93 -5.0156 2.00000
94 -4.9720 2.00000
95 -4.9694 2.00000
96 -4.9101 2.00000
97 -4.8927 2.00000
98 -4.8231 2.00000
99 -4.7742 2.00000
100 -4.7252 2.00000
101 -4.6350 2.00000
102 -4.4933 2.00000
103 -4.4818 2.00000
104 -4.4424 2.00000
105 -4.4146 2.00000
106 -4.2230 2.00000
107 -4.1543 2.00000
108 -4.1365 2.00000
109 -4.1190 2.00000
110 -4.1113 2.00000
111 -4.0974 2.00000
112 -4.0633 2.00000
113 -4.0161 2.00000
114 -3.9374 2.00000
115 -3.7867 2.00000
116 -3.5764 2.00000
117 -3.5191 2.00000
118 -3.4839 2.00000
119 -3.4806 2.00000
120 -3.3881 2.00000
121 -3.3724 2.00000
122 -3.3303 2.00000
123 -3.2519 2.00000
124 -3.2367 2.00000
125 -3.2050 2.00000
126 -3.2038 2.00000
127 -3.1776 2.00000
128 -3.1494 2.00000
129 -3.1384 2.00000
130 -3.1353 2.00000
131 -3.1218 2.00000
132 -3.0906 2.00000
133 -3.0719 2.00000
134 -3.0312 2.00000
135 -3.0121 2.00000
136 -2.9890 2.00000
137 -2.8843 2.00000
138 -2.8597 2.00000
139 -2.8485 2.00000
140 -2.7733 2.00000
141 -2.7463 2.00000
142 -2.7369 2.00000
143 -2.7181 2.00000
144 -2.6845 2.00000
145 -2.6619 2.00000
146 -2.6530 2.00000
147 -2.6219 2.00000
148 -2.5957 2.00000
149 -2.5090 2.00000
150 -2.4586 2.00000
151 -2.4186 2.00000
152 -2.3714 2.00000
153 -2.3282 2.00000
154 -2.2695 2.00000
155 -2.2283 2.00000
156 -2.2179 2.00000
157 -2.2021 2.00000
158 -2.1616 2.00000
159 -2.1462 2.00000
160 -2.1082 2.00000
161 -2.0688 2.00000
162 -2.0422 2.00000
163 -1.8782 2.00000
164 -1.8288 2.00000
165 -1.8003 2.00000
166 -1.7791 2.00000
167 -1.7703 2.00000
168 -1.7418 2.00000
169 -1.7349 2.00000
170 -1.7270 2.00000
171 -1.6988 2.00000
172 -1.6901 2.00000
173 -1.6759 2.00000
174 -1.6038 2.00000
175 -1.5927 2.00000
176 -1.5561 2.00000
177 -1.5044 2.00000
178 -1.5031 2.00000
179 -1.4297 2.00000
180 -1.4118 2.00000
181 -1.3845 2.00000
182 -1.3529 2.00000
183 -1.3376 2.00000
184 -1.3218 2.00000
185 -1.3083 2.00000
186 -1.2981 2.00000
187 -1.2685 2.00000
188 -1.2492 2.00000
189 -1.2262 2.00000
190 -1.2051 2.00000
191 -1.1806 2.00000
192 -1.1566 2.00000
193 -1.1502 2.00000
194 -1.1354 2.00000
195 -1.1296 2.00000
196 -1.1084 2.00000
197 -1.0950 2.00000
198 -1.0851 2.00000
199 -1.0567 2.00000
200 -1.0366 2.00000
201 -1.0131 2.00000
202 -0.9692 2.00000
203 -0.9531 2.00000
204 -0.9453 2.00000
205 -0.9357 2.00000
206 -0.9176 2.00000
207 -0.9028 2.00000
208 -0.8742 2.00000
209 -0.8600 2.00000
210 -0.8308 2.00000
211 -0.8139 2.00000
212 -0.7848 2.00000
213 -0.7760 2.00000
214 -0.7434 2.00000
215 -0.6922 2.00000
216 -0.6385 2.00000
217 -0.6147 2.00000
218 -0.5872 2.00000
219 -0.5308 2.00000
220 -0.5074 2.00000
221 -0.4746 2.00000
222 -0.4278 2.00000
223 -0.3998 2.00000
224 -0.3684 2.00000
225 -0.3246 2.00000
226 -0.3070 2.00000
227 -0.2846 2.00000
228 -0.2677 2.00000
229 -0.2283 2.00000
230 -0.2182 2.00000
231 -0.1806 2.00000
232 -0.1289 2.00000
233 -0.1215 2.00000
234 -0.0517 2.00000
235 -0.0274 2.00000
236 0.0898 2.00000
237 0.1353 2.00000
238 0.1832 2.00000
239 0.2282 2.00000
240 0.3183 2.00000
241 0.3541 2.00000
242 0.3842 2.00000
243 0.4502 2.00001
244 0.4630 2.00001
245 0.4814 2.00002
246 0.5633 2.00027
247 0.6272 2.00138
248 0.6944 2.00593
249 0.7563 2.01777
250 1.0399 1.79176
251 1.0910 1.47419
252 1.6458 -0.00253
253 1.7003 -0.00070
254 1.7668 -0.00011
255 1.8472 -0.00001
256 1.9912 -0.00000
257 2.1051 -0.00000
258 2.2101 -0.00000
259 2.2629 -0.00000
260 2.2999 -0.00000
261 2.3516 -0.00000
262 2.3933 -0.00000
263 2.5491 -0.00000
264 2.6082 -0.00000
265 2.6250 -0.00000
266 2.6530 -0.00000
267 2.6824 -0.00000
268 2.7065 -0.00000
269 2.7341 -0.00000
270 2.7644 -0.00000
271 2.7825 -0.00000
272 2.8243 -0.00000
273 2.8320 -0.00000
274 2.8665 -0.00000
275 2.9044 -0.00000
276 2.9094 -0.00000
277 2.9414 -0.00000
278 2.9626 -0.00000
279 2.9747 -0.00000
280 2.9932 -0.00000
281 3.0100 -0.00000
282 3.0209 -0.00000
283 3.0398 -0.00000
284 3.0579 -0.00000
285 3.0750 -0.00000
286 3.0994 -0.00000
287 3.1413 -0.00000
288 3.1578 -0.00000
289 3.2066 -0.00000
290 3.2229 -0.00000
291 3.2616 -0.00000
292 3.2955 -0.00000
293 3.3215 -0.00000
294 3.3333 -0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------