vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.03.18 21:17:44
running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on NCORE= 1 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = LKD-V1, Si31C20O45H64 , nVT, 200fs, 4fs, 298K-->673K
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 50
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = 0
POTIM = 4.0
NBLOCK = 10
TEBEG = 298
TEEND = 673
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 0.77 0.73 0.32
NPAR = 8
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: LKD-V1, Si31C20O45H64 , nVT, 200fs, 4fs,
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 0.101 0.147 0.898- 48 1.88 32 2.01 34 2.03 52 2.12
2 0.367 0.012 0.438- 43 1.86 78 1.89 55 1.92 36 1.99
3 0.122 0.406 0.019- 77 1.84 54 1.90 52 2.06 62 2.08
4 0.305 0.487 0.162- 115 1.43 47 1.88 53 1.90 54 1.91
5 0.135 0.077 0.517- 57 1.87 56 1.90 55 1.92 59 1.95
6 0.454 0.100 0.827- 131 1.43 83 1.90 69 1.97 58 2.08
7 0.096 0.309 0.641- 41 1.89 59 1.94 33 2.01 39 2.13
8 0.344 0.323 0.767- 61 1.93 58 1.98 33 2.09 60 2.10
9 0.163 0.662 0.916- 73 1.83 62 2.00 35 2.20 13 2.33
10 0.485 0.573 0.303- 65 1.84 49 1.88 90 1.90 53 1.90
11 0.091 0.914 0.062- 64 2.02 88 2.07 35 2.09 32 2.12
12 0.333 0.886 0.210- 135 1.43 36 1.97 63 2.01 64 2.09
13 0.328 0.590 0.878- 72 1.83 60 2.01 67 2.01 9 2.33
14 0.179 0.883 0.654- 139 1.43 68 1.84 71 1.87 57 1.87
15 0.369 0.847 0.797- 71 1.85 70 1.91 67 2.00 69 2.04
16 0.691 0.124 0.934- 75 1.83 82 1.84 74 1.90 83 1.91
17 0.029 0.975 0.318- 123 1.43 44 1.87 87 1.89 56 1.89
18 0.857 0.291 0.935- 84 1.82 75 1.86 37 1.92 23 2.27
19 0.917 0.422 0.147- 116 1.43 76 1.86 77 1.88 37 1.94
20 0.609 0.102 0.486- 45 1.87 78 1.95 79 2.01 38 2.09
21 0.871 0.070 0.776- 80 1.85 82 1.88 93 1.91 34 1.99
22 0.576 0.361 0.628- 38 2.00 61 2.02 91 2.06 81 2.08
23 0.831 0.308 0.759- 80 1.78 81 2.09 39 2.09 18 2.27
24 0.851 0.518 0.877- 107 1.43 95 1.83 84 1.83 96 1.84
25 0.833 0.635 0.217- 124 1.43 66 1.84 76 1.87 85 1.87
26 0.584 0.959 0.092- 86 1.84 74 1.87 89 2.06 63 2.10
27 0.848 0.874 0.194- 85 1.86 87 1.87 88 2.01 89 2.13
28 0.620 0.604 0.505- 46 1.89 90 1.90 91 1.97 40 2.13
29 0.955 0.721 0.841- 92 1.81 95 1.82 73 1.84 50 1.87
30 0.562 0.860 0.626- 94 1.88 70 1.90 79 2.04 40 2.07
31 0.772 0.840 0.769- 92 1.83 93 1.85 51 1.88 94 1.93
32 0.067 0.077 0.036- 143 1.09 152 1.09 1 2.01 11 2.12
33 0.197 0.251 0.749- 144 1.08 153 1.09 7 2.01 8 2.09
34 0.027 0.074 0.776- 145 1.09 154 1.09 21 1.99 1 2.03
35 0.184 0.829 0.955- 155 1.08 146 1.09 11 2.09 9 2.20
36 0.361 0.875 0.363- 147 1.09 156 1.09 12 1.97 2 1.99
37 0.808 0.378 0.049- 157 1.09 148 1.09 18 1.92 19 1.94
38 0.632 0.262 0.519- 149 1.08 158 1.09 22 2.00 20 2.09
39 0.961 0.389 0.701- 159 1.09 150 1.09 23 2.09 7 2.13
40 0.576 0.766 0.494- 151 1.09 160 1.09 30 2.07 28 2.13
41 0.176 0.411 0.568- 97 1.09 98 1.09 99 1.09 7 1.89
42 0.213 0.711 0.529- 103 1.09 102 1.09 104 1.09 68 1.50
43 0.376 0.990 0.583- 111 1.09 109 1.09 110 1.09 2 1.86
44 0.112 0.085 0.263- 113 1.09 112 1.09 114 1.09 17 1.87
45 0.727 0.062 0.407- 117 1.09 119 1.09 118 1.09 20 1.87
46 0.757 0.595 0.561- 120 1.09 122 1.09 121 1.09 28 1.89
47 0.315 0.624 0.107- 125 1.09 126 1.09 127 1.09 4 1.88
48 0.246 0.124 0.876- 128 1.09 129 1.09 130 1.09 1 1.88
49 0.389 0.606 0.411- 132 1.09 133 1.09 134 1.09 10 1.88
50 0.981 0.855 0.896- 136 1.08 137 1.08 138 1.09 29 1.87
51 0.786 0.870 0.914- 140 1.09 141 1.09 142 1.09 31 1.88
52 0.078 0.312 0.894- 3 2.06 1 2.12
53 0.435 0.453 0.228- 4 1.90 10 1.90
54 0.268 0.392 0.052- 3 1.90 4 1.91
55 0.243 0.095 0.412- 2 1.92 5 1.92
56 0.039 0.975 0.466- 17 1.89 5 1.90
57 0.194 0.030 0.644- 5 1.87 14 1.87
58 0.409 0.246 0.885- 8 1.98 6 2.08
59 0.052 0.205 0.538- 7 1.94 5 1.95
60 0.327 0.487 0.757- 13 2.01 8 2.10
61 0.442 0.281 0.659- 8 1.93 22 2.02
62 0.087 0.566 0.015- 9 2.00 3 2.08
63 0.434 0.994 0.154- 12 2.01 26 2.10
64 0.171 0.913 0.200- 11 2.02 12 2.09
65 0.494 0.684 0.211- 100 1.05 10 1.84
66 0.790 0.545 0.323- 101 1.05 25 1.84
67 0.428 0.711 0.850- 15 2.00 13 2.01
68 0.257 0.819 0.550- 42 1.50 14 1.84
69 0.396 0.972 0.895- 6 1.97 15 2.04
70 0.415 0.872 0.656- 30 1.90 15 1.91
71 0.224 0.834 0.786- 15 1.85 14 1.87
72 0.374 0.519 0.995- 105 1.05 13 1.83
73 0.080 0.663 0.798- 9 1.83 29 1.84
74 0.645 0.091 0.073- 26 1.87 16 1.90
75 0.713 0.266 0.927- 16 1.83 18 1.86
76 0.936 0.567 0.137- 19 1.86 25 1.87
77 0.045 0.351 0.129- 3 1.84 19 1.88
78 0.488 0.088 0.392- 2 1.89 20 1.95
79 0.612 0.012 0.616- 20 2.01 30 2.04
80 0.818 0.182 0.699- 23 1.78 21 1.85
81 0.685 0.384 0.748- 22 2.08 23 2.09
82 0.821 0.062 0.915- 16 1.84 21 1.88
83 0.603 0.080 0.820- 6 1.90 16 1.91
84 0.937 0.408 0.912- 18 1.82 24 1.83
85 0.885 0.759 0.277- 27 1.86 25 1.87
86 0.565 0.897 0.962- 108 1.05 26 1.84
87 0.889 0.993 0.270- 27 1.87 17 1.89
88 0.939 0.854 0.066- 27 2.01 11 2.07
89 0.681 0.863 0.180- 26 2.06 27 2.13
90 0.619 0.551 0.366- 10 1.90 28 1.90
91 0.525 0.508 0.582- 28 1.97 22 2.06
92 0.861 0.732 0.735- 29 1.81 31 1.83
93 0.817 0.956 0.693- 31 1.85 21 1.91
94 0.629 0.796 0.742- 30 1.88 31 1.93
95 0.897 0.637 0.943- 29 1.82 24 1.83
96 0.856 0.538 0.734- 106 1.05 24 1.84
97 0.151 0.414 0.486- 41 1.09
98 0.165 0.488 0.604- 41 1.09
99 0.260 0.390 0.571- 41 1.09
100 0.491 0.755 0.253- 65 1.05
101 0.849 0.541 0.382- 66 1.05
102 0.159 0.715 0.462- 42 1.09
103 0.277 0.657 0.511- 42 1.09
104 0.171 0.683 0.599- 42 1.09
105 0.390 0.441 0.974- 72 1.05
106 0.933 0.562 0.713- 96 1.05
107 0.744 0.495 0.908- 24 1.43
108 0.505 0.841 0.967- 86 1.05
109 0.355 0.062 0.624- 43 1.09
110 0.322 0.927 0.606- 43 1.09
111 0.457 0.968 0.604- 43 1.09
112 0.067 0.127 0.204- 44 1.09
113 0.133 0.138 0.327- 44 1.09
114 0.183 0.052 0.228- 44 1.09
115 0.223 0.486 0.240- 4 1.43
116 0.880 0.400 0.252- 19 1.43
117 0.725 0.978 0.391- 45 1.09
118 0.728 0.105 0.332- 45 1.09
119 0.799 0.081 0.451- 45 1.09
120 0.781 0.513 0.565- 46 1.09
121 0.812 0.639 0.510- 46 1.09
122 0.758 0.630 0.640- 46 1.09
123 0.069 0.877 0.278- 17 1.43
124 0.744 0.659 0.152- 25 1.43
125 0.276 0.627 0.030- 47 1.09
126 0.277 0.680 0.160- 47 1.09
127 0.398 0.645 0.098- 47 1.09
128 0.279 0.191 0.834- 48 1.09
129 0.285 0.115 0.952- 48 1.09
130 0.256 0.052 0.830- 48 1.09
131 0.417 0.097 0.721- 6 1.43
132 0.369 0.690 0.407- 49 1.09
133 0.318 0.559 0.402- 49 1.09
134 0.425 0.589 0.487- 49 1.09
135 0.357 0.786 0.162- 12 1.43
136 0.921 0.874 0.954- 50 1.08
137 0.058 0.857 0.933- 50 1.08
138 0.978 0.913 0.833- 50 1.09
139 0.070 0.856 0.640- 14 1.43
140 0.834 0.939 0.925- 51 1.09
141 0.708 0.884 0.948- 51 1.09
142 0.822 0.802 0.953- 51 1.09
143 0.985 0.094 0.053- 32 1.09
144 0.157 0.252 0.825- 33 1.08
145 0.055 0.992 0.774- 34 1.09
146 0.265 0.838 0.981- 35 1.09
147 0.435 0.834 0.374- 36 1.09
148 0.748 0.334 0.093- 37 1.09
149 0.670 0.228 0.588- 38 1.08
150 0.933 0.440 0.637- 39 1.09
151 0.501 0.768 0.453- 40 1.09
152 0.114 0.118 0.095- 32 1.09
153 0.211 0.168 0.729- 33 1.09
154 0.052 0.112 0.704- 34 1.09
155 0.178 0.872 0.881- 35 1.08
156 0.298 0.828 0.398- 36 1.09
157 0.771 0.448 0.016- 37 1.09
158 0.549 0.264 0.495- 38 1.09
159 0.989 0.441 0.763- 39 1.09
160 0.634 0.803 0.442- 40 1.09
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2043.5481
direct lattice vectors reciprocal lattice vectors
12.690000000 0.000000000 0.000000000 0.078802206 0.000000000 0.000000000
0.000000000 12.690000000 0.000000000 0.000000000 0.078802206 0.000000000
0.000000000 0.000000000 12.690000000 0.000000000 0.000000000 0.078802206
length of vectors
12.690000000 12.690000000 12.690000000 0.078802206 0.078802206 0.078802206
position of ions in fractional coordinates (direct lattice)
0.100987600 0.146670630 0.897876250
0.367181120 0.012208750 0.438128500
0.122121400 0.405685520 0.018901800
0.304508500 0.487088770 0.162082890
0.135033440 0.077230530 0.516910670
0.454149810 0.099667360 0.827346050
0.096471120 0.309244570 0.641133360
0.343596740 0.323186470 0.766877620
0.162783660 0.662128040 0.915623690
0.485135680 0.572570220 0.303182780
0.091174110 0.913599580 0.062014320
0.333402230 0.885574690 0.210254340
0.327852020 0.590339890 0.877683670
0.178917490 0.883162730 0.654328760
0.368767550 0.847022810 0.797188360
0.690872290 0.123926120 0.933787510
0.029397070 0.975103530 0.317656030
0.857148060 0.290856710 0.935252050
0.916823330 0.422169160 0.147322920
0.608763230 0.102131810 0.485750420
0.870539120 0.070218870 0.776365350
0.575926420 0.360768320 0.627943660
0.830593340 0.308374500 0.759347280
0.850626550 0.517533560 0.877028170
0.832628290 0.634568970 0.217321250
0.583604290 0.958658850 0.092431690
0.848270070 0.873751940 0.193969350
0.619734780 0.604300600 0.505263510
0.954840340 0.720878070 0.841409570
0.561530070 0.860035270 0.626047950
0.771913040 0.840359720 0.769228570
0.067444910 0.077263730 0.035805960
0.196629100 0.250542540 0.748946180
0.026960350 0.073642840 0.776192420
0.183744630 0.829406850 0.954568210
0.360521850 0.874733810 0.362947330
0.808131600 0.377681440 0.049490770
0.631679140 0.261639970 0.519285900
0.961269380 0.389469120 0.700520840
0.576118770 0.765661800 0.493849560
0.176034160 0.411103410 0.567735620
0.213150840 0.711225520 0.529118960
0.376428000 0.990077260 0.583118470
0.111650450 0.084740720 0.263289070
0.727114990 0.062130840 0.406875430
0.757189220 0.595383100 0.561042030
0.314965560 0.624300610 0.106721420
0.245627930 0.123805930 0.876055510
0.389261230 0.606085980 0.410887080
0.980669310 0.855485900 0.896289710
0.785571200 0.869543970 0.914101620
0.077857170 0.312358740 0.894077520
0.434850660 0.453244070 0.227728700
0.267642960 0.391693620 0.051965410
0.243335930 0.095428490 0.412473130
0.038932200 0.974649540 0.466394800
0.193702510 0.029701200 0.643795490
0.409069920 0.245883850 0.885046720
0.052327490 0.204892910 0.538087600
0.327308660 0.487377780 0.757444450
0.441608190 0.280620070 0.659104180
0.086788220 0.565956160 0.014716320
0.433890180 0.994326350 0.153840990
0.171360350 0.913352420 0.199631120
0.493863850 0.684154610 0.210968030
0.789947380 0.544790450 0.323344850
0.427545950 0.710502470 0.849908570
0.257276380 0.818955710 0.550496780
0.396289790 0.972067190 0.894669890
0.415322180 0.871509980 0.655833770
0.224220010 0.834159750 0.785992910
0.374097260 0.519212860 0.994686090
0.080492120 0.663067540 0.797637420
0.645168500 0.091019520 0.072793740
0.713021840 0.266475630 0.926599430
0.935648130 0.567304070 0.136730220
0.045347440 0.351202790 0.129492630
0.487541010 0.087764650 0.392304360
0.611517640 0.012147880 0.616315460
0.818404290 0.182293650 0.698819660
0.684976130 0.383640080 0.747852990
0.820933030 0.061803530 0.915404040
0.602758930 0.080145300 0.820161540
0.937168110 0.407886900 0.912390120
0.884949340 0.758569660 0.276873160
0.565284020 0.897390280 0.962413170
0.889480000 0.992757190 0.270441680
0.939023600 0.854424430 0.065868050
0.681135300 0.862810080 0.180291580
0.619256360 0.550631450 0.365542050
0.524912290 0.508014500 0.581807710
0.861029950 0.732098150 0.734757220
0.816908180 0.956153530 0.693435710
0.629401120 0.796274240 0.741661530
0.896750130 0.637078910 0.942739990
0.856309330 0.537632250 0.733809910
0.150755200 0.414090820 0.485766840
0.164583330 0.488108500 0.604212110
0.259560950 0.390064790 0.571208860
0.490918950 0.755005980 0.253179130
0.848550450 0.541245310 0.381795550
0.159103430 0.715109700 0.462398450
0.277278130 0.656999540 0.510902600
0.170870990 0.683198850 0.598596110
0.390361780 0.440571660 0.974005120
0.932823430 0.561661020 0.712708570
0.744430260 0.494906510 0.908020060
0.504839480 0.841069780 0.966942450
0.354901220 0.062399840 0.624097220
0.322355740 0.927285230 0.605895090
0.456806840 0.968403760 0.603668530
0.066502720 0.127185610 0.203839390
0.133183460 0.138400900 0.326581610
0.182728830 0.052198660 0.227621190
0.222990500 0.485507570 0.239937160
0.880060120 0.400272020 0.251606460
0.724518290 0.977943590 0.391092390
0.727748060 0.105318200 0.332312240
0.798633660 0.080924240 0.451039660
0.781456840 0.513079410 0.565043180
0.811572980 0.638810920 0.510262710
0.758463030 0.629583710 0.639898850
0.068530950 0.876780890 0.278426990
0.744091670 0.659109670 0.151897360
0.276451230 0.627462080 0.030124410
0.276913140 0.679634980 0.160356670
0.397955470 0.645292280 0.098051880
0.279390680 0.190507130 0.833976970
0.284899430 0.114911270 0.951865340
0.256422810 0.052189240 0.829650230
0.417494950 0.096782920 0.721142200
0.369397490 0.689536990 0.406591980
0.317982310 0.559039020 0.401695930
0.425133390 0.589121390 0.487263860
0.356520750 0.786429390 0.161992300
0.921311930 0.874365170 0.954085830
0.057853470 0.856802750 0.932960200
0.978027250 0.913023980 0.832727900
0.070307820 0.856087770 0.640383150
0.834311000 0.939311140 0.924582680
0.707947030 0.883634690 0.947949970
0.822292070 0.802491050 0.953439250
0.984781790 0.093698050 0.052532540
0.157451430 0.252334760 0.824715760
0.054660250 0.992394650 0.773897350
0.265054330 0.837800750 0.981460700
0.434983250 0.833702320 0.374495350
0.748369450 0.334098710 0.093317550
0.669507810 0.228196650 0.588180250
0.932656720 0.439675040 0.636984040
0.500590970 0.767935400 0.453294990
0.114055640 0.118491140 0.095191710
0.210892790 0.168000610 0.728634720
0.051942780 0.112049560 0.703521530
0.177558970 0.872300360 0.880981250
0.297705190 0.827613830 0.398239470
0.771480800 0.447970370 0.016311740
0.549460360 0.264023310 0.495217060
0.988878360 0.441046170 0.763353840
0.633840840 0.803452090 0.442469440
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
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.078802206 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.078802206 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.078802206 0.000000000 0.000000000 1.000000000
Length of vectors
0.078802206 0.078802206 0.078802206
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 352
number of dos NEDOS = 301 number of ions NIONS = 160
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 262144
max r-space proj IRMAX = 1463 max aug-charges IRDMAX= 4488
dimension x,y,z NGX = 64 NGY = 64 NGZ = 64
dimension x,y,z NGXF= 128 NGYF= 128 NGZF= 128
support grid NGXF= 128 NGYF= 128 NGZF= 128
ions per type = 31 20 45 64
NGX,Y,Z is equivalent to a cutoff of 8.38, 8.38, 8.38 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.77, 16.77, 16.77 a.u.
SYSTEM = LKD-V1, Si31C20O45H64 , nVT, 200fs, 4fs,
POSCAR = LKD-V1, Si31C20O45H64 , nVT, 200fs, 4fs,
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. 20.69 20.69 20.69*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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 50 number of steps for IOM
NBLOCK = 10; KBLOCK = 1 inner block; outer block
IBRION = 0 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 = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 4.0000 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 673.0 temperature during run
SMASS = 2.15 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.26E+14 period in steps = 0.60E+02 mass= 0.264E-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 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 538.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.71E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.77 86.19
Fermi-wavevector in a.u.,A,eV,Ry = 1.049238 1.982772 14.978656 1.100900
Thomas-Fermi vector in A = 2.184192
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
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using nose mass (canonical ensemble)
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 83
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 : 2043.55
direct lattice vectors reciprocal lattice vectors
12.690000000 0.000000000 0.000000000 0.078802206 0.000000000 0.000000000
0.000000000 12.690000000 0.000000000 0.000000000 0.078802206 0.000000000
0.000000000 0.000000000 12.690000000 0.000000000 0.000000000 0.078802206
length of vectors
12.690000000 12.690000000 12.690000000 0.078802206 0.078802206 0.078802206
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.10098760 0.14667063 0.89787625
0.36718112 0.01220875 0.43812850
0.12212140 0.40568552 0.01890180
0.30450850 0.48708877 0.16208289
0.13503344 0.07723053 0.51691067
0.45414981 0.09966736 0.82734605
0.09647112 0.30924457 0.64113336
0.34359674 0.32318647 0.76687762
0.16278366 0.66212804 0.91562369
0.48513568 0.57257022 0.30318278
0.09117411 0.91359958 0.06201432
0.33340223 0.88557469 0.21025434
0.32785202 0.59033989 0.87768367
0.17891749 0.88316273 0.65432876
0.36876755 0.84702281 0.79718836
0.69087229 0.12392612 0.93378751
0.02939707 0.97510353 0.31765603
0.85714806 0.29085671 0.93525205
0.91682333 0.42216916 0.14732292
0.60876323 0.10213181 0.48575042
0.87053912 0.07021887 0.77636535
0.57592642 0.36076832 0.62794366
0.83059334 0.30837450 0.75934728
0.85062655 0.51753356 0.87702817
0.83262829 0.63456897 0.21732125
0.58360429 0.95865885 0.09243169
0.84827007 0.87375194 0.19396935
0.61973478 0.60430060 0.50526351
0.95484034 0.72087807 0.84140957
0.56153007 0.86003527 0.62604795
0.77191304 0.84035972 0.76922857
0.06744491 0.07726373 0.03580596
0.19662910 0.25054254 0.74894618
0.02696035 0.07364284 0.77619242
0.18374463 0.82940685 0.95456821
0.36052185 0.87473381 0.36294733
0.80813160 0.37768144 0.04949077
0.63167914 0.26163997 0.51928590
0.96126938 0.38946912 0.70052084
0.57611877 0.76566180 0.49384956
0.17603416 0.41110341 0.56773562
0.21315084 0.71122552 0.52911896
0.37642800 0.99007726 0.58311847
0.11165045 0.08474072 0.26328907
0.72711499 0.06213084 0.40687543
0.75718922 0.59538310 0.56104203
0.31496556 0.62430061 0.10672142
0.24562793 0.12380593 0.87605551
0.38926123 0.60608598 0.41088708
0.98066931 0.85548590 0.89628971
0.78557120 0.86954397 0.91410162
0.07785717 0.31235874 0.89407752
0.43485066 0.45324407 0.22772870
0.26764296 0.39169362 0.05196541
0.24333593 0.09542849 0.41247313
0.03893220 0.97464954 0.46639480
0.19370251 0.02970120 0.64379549
0.40906992 0.24588385 0.88504672
0.05232749 0.20489291 0.53808760
0.32730866 0.48737778 0.75744445
0.44160819 0.28062007 0.65910418
0.08678822 0.56595616 0.01471632
0.43389018 0.99432635 0.15384099
0.17136035 0.91335242 0.19963112
0.49386385 0.68415461 0.21096803
0.78994738 0.54479045 0.32334485
0.42754595 0.71050247 0.84990857
0.25727638 0.81895571 0.55049678
0.39628979 0.97206719 0.89466989
0.41532218 0.87150998 0.65583377
0.22422001 0.83415975 0.78599291
0.37409726 0.51921286 0.99468609
0.08049212 0.66306754 0.79763742
0.64516850 0.09101952 0.07279374
0.71302184 0.26647563 0.92659943
0.93564813 0.56730407 0.13673022
0.04534744 0.35120279 0.12949263
0.48754101 0.08776465 0.39230436
0.61151764 0.01214788 0.61631546
0.81840429 0.18229365 0.69881966
0.68497613 0.38364008 0.74785299
0.82093303 0.06180353 0.91540404
0.60275893 0.08014530 0.82016154
0.93716811 0.40788690 0.91239012
0.88494934 0.75856966 0.27687316
0.56528402 0.89739028 0.96241317
0.88948000 0.99275719 0.27044168
0.93902360 0.85442443 0.06586805
0.68113530 0.86281008 0.18029158
0.61925636 0.55063145 0.36554205
0.52491229 0.50801450 0.58180771
0.86102995 0.73209815 0.73475722
0.81690818 0.95615353 0.69343571
0.62940112 0.79627424 0.74166153
0.89675013 0.63707891 0.94273999
0.85630933 0.53763225 0.73380991
0.15075520 0.41409082 0.48576684
0.16458333 0.48810850 0.60421211
0.25956095 0.39006479 0.57120886
0.49091895 0.75500598 0.25317913
0.84855045 0.54124531 0.38179555
0.15910343 0.71510970 0.46239845
0.27727813 0.65699954 0.51090260
0.17087099 0.68319885 0.59859611
0.39036178 0.44057166 0.97400512
0.93282343 0.56166102 0.71270857
0.74443026 0.49490651 0.90802006
0.50483948 0.84106978 0.96694245
0.35490122 0.06239984 0.62409722
0.32235574 0.92728523 0.60589509
0.45680684 0.96840376 0.60366853
0.06650272 0.12718561 0.20383939
0.13318346 0.13840090 0.32658161
0.18272883 0.05219866 0.22762119
0.22299050 0.48550757 0.23993716
0.88006012 0.40027202 0.25160646
0.72451829 0.97794359 0.39109239
0.72774806 0.10531820 0.33231224
0.79863366 0.08092424 0.45103966
0.78145684 0.51307941 0.56504318
0.81157298 0.63881092 0.51026271
0.75846303 0.62958371 0.63989885
0.06853095 0.87678089 0.27842699
0.74409167 0.65910967 0.15189736
0.27645123 0.62746208 0.03012441
0.27691314 0.67963498 0.16035667
0.39795547 0.64529228 0.09805188
0.27939068 0.19050713 0.83397697
0.28489943 0.11491127 0.95186534
0.25642281 0.05218924 0.82965023
0.41749495 0.09678292 0.72114220
0.36939749 0.68953699 0.40659198
0.31798231 0.55903902 0.40169593
0.42513339 0.58912139 0.48726386
0.35652075 0.78642939 0.16199230
0.92131193 0.87436517 0.95408583
0.05785347 0.85680275 0.93296020
0.97802725 0.91302398 0.83272790
0.07030782 0.85608777 0.64038315
0.83431100 0.93931114 0.92458268
0.70794703 0.88363469 0.94794997
0.82229207 0.80249105 0.95343925
0.98478179 0.09369805 0.05253254
0.15745143 0.25233476 0.82471576
0.05466025 0.99239465 0.77389735
0.26505433 0.83780075 0.98146070
0.43498325 0.83370232 0.37449535
0.74836945 0.33409871 0.09331755
0.66950781 0.22819665 0.58818025
0.93265672 0.43967504 0.63698404
0.50059097 0.76793540 0.45329499
0.11405564 0.11849114 0.09519171
0.21089279 0.16800061 0.72863472
0.05194278 0.11204956 0.70352153
0.17755897 0.87230036 0.88098125
0.29770519 0.82761383 0.39823947
0.77148080 0.44797037 0.01631174
0.54946036 0.26402331 0.49521706
0.98887836 0.44104617 0.76335384
0.63384084 0.80345209 0.44246944
position of ions in cartesian coordinates (Angst):
1.28153264 1.86125029 11.39404961
4.65952841 0.15492904 5.55985066
1.54972057 5.14814925 0.23986384
3.86421286 6.18115649 2.05683187
1.71357435 0.98005543 6.55959640
5.76316109 1.26477880 10.49902137
1.22421851 3.92431359 8.13598234
4.36024263 4.10123630 9.73167700
2.06572465 8.40240483 11.61926463
6.15637178 7.26591609 3.84738948
1.15699946 11.59357867 0.78696172
4.23087430 11.23794282 2.66812757
4.16044213 7.49141320 11.13780577
2.27046295 11.20733504 8.30343196
4.67966021 10.74871946 10.11632029
8.76716936 1.57262246 11.84976350
0.37304882 12.37406380 4.03105502
10.87720888 3.69097165 11.86834851
11.63448806 5.35732664 1.86952785
7.72520539 1.29605267 6.16417283
11.04714143 0.89107746 9.85207629
7.30850627 4.57814998 7.96860505
10.54022948 3.91327240 9.63611698
10.79445092 6.56750088 11.12948748
10.56605300 8.05268023 2.75780666
7.40593844 12.16538081 1.17295815
10.76454719 11.08791212 2.46147105
7.86443436 7.66857461 6.41179394
12.11692391 9.14794271 10.67748744
7.12581659 10.91384758 7.94454849
9.79557648 10.66416485 9.76151055
0.85587591 0.98047673 0.45437763
2.49522328 3.17938483 9.50412702
0.34212684 0.93452764 9.84988181
2.33171935 10.52517293 12.11347058
4.57502228 11.10037205 4.60580162
10.25519000 4.79277747 0.62803787
8.01600829 3.32021122 6.58973807
12.19850843 4.94236313 8.88960946
7.31094719 9.71624824 6.26695092
2.23387349 5.21690227 7.20456502
2.70488416 9.02545185 6.71451960
4.77687132 12.56408043 7.39977338
1.41684421 1.07535974 3.34113830
9.22708922 0.78844036 5.16324921
9.60873120 7.55541154 7.11962336
3.99691296 7.92237474 1.35429482
3.11701843 1.57109725 11.11714442
4.93972501 7.69123109 5.21415705
12.44469354 10.85611607 11.37391642
9.96889853 11.03451298 11.59994956
0.98800749 3.96383241 11.34584373
5.51825488 5.75166725 2.88987720
3.39638916 4.97059204 0.65944105
3.08793295 1.21098754 5.23428402
0.49404962 12.36830266 5.91855001
2.45808485 0.37690823 8.16976477
5.19109728 3.12026606 11.23124288
0.66403585 2.60009103 6.82833164
4.15354690 6.18482403 9.61197007
5.60400793 3.56106869 8.36403204
1.10134251 7.18198367 0.18675010
5.50606638 12.61800138 1.95224216
2.17456284 11.59044221 2.53331891
6.26713226 8.68192200 2.67718430
10.02443225 6.91339081 4.10324615
5.42555811 9.01627634 10.78533975
3.26483726 10.39254796 6.98580414
5.02891744 12.33553264 11.35336090
5.27043846 11.05946165 8.32253054
2.84535193 10.58548723 9.97425003
4.74729423 6.58881119 12.62256648
1.02144500 8.41432708 10.12201886
8.18718826 1.15503771 0.92375256
9.04824715 3.38157574 11.75854677
11.87337477 7.19908865 1.73510649
0.57545901 4.45676341 1.64326147
6.18689542 1.11373341 4.97834233
7.76015885 0.15415660 7.82104319
10.38555044 2.31330642 8.86802149
8.69234709 4.86839262 9.49025444
10.41764015 0.78428680 11.61647727
7.64901082 1.01704386 10.40784994
11.89266332 5.17608476 11.57823062
11.23000712 9.62624899 3.51352040
7.17345421 11.38788265 12.21302313
11.28750120 12.59808874 3.43190492
11.91620948 10.84264602 0.83586555
8.64360696 10.94905992 2.28790015
7.85836321 6.98751310 4.63872861
6.66113696 6.44670401 7.38313984
10.92647007 9.29032552 9.32406912
10.36656480 12.13358830 8.79969916
7.98710021 10.10472011 9.41168482
11.37975915 8.08453137 11.96337047
10.86656540 6.82255325 9.31204776
1.91308349 5.25481251 6.16438120
2.08856246 6.19409687 7.66745168
3.29382846 4.94992219 7.24864043
6.22976148 9.58102589 3.21284316
10.76810521 6.86840298 4.84498553
2.01902253 9.07474209 5.86783633
3.51865947 8.33732416 6.48335399
2.16835286 8.66979341 7.59618464
4.95369099 5.59085437 12.36012497
11.83752933 7.12747834 9.04427175
9.44682000 6.28036361 11.52277456
6.40641300 10.67317551 12.27049969
4.50369648 0.79185397 7.91979372
4.09069434 11.76724957 7.68880869
5.79687880 12.28904371 7.66055365
0.84391952 1.61398539 2.58672186
1.69009811 1.75630742 4.14432063
2.31882885 0.66240100 2.88851290
2.82974945 6.16109106 3.04480256
11.16796292 5.07945193 3.19288598
9.19413710 12.41010416 4.96296243
9.23512288 1.33648796 4.21704233
10.13466115 1.02692861 5.72369329
9.91668730 6.51097771 7.17039795
10.29886112 8.10651057 6.47523379
9.62489585 7.98941728 8.12031641
0.86965776 11.12634949 3.53323850
9.44252329 8.36410171 1.92757750
3.50816611 7.96249380 0.38227876
3.51402775 8.62456790 2.03492614
5.05005491 8.18875903 1.24427836
3.54546773 2.41753548 10.58316775
3.61537377 1.45822402 12.07917116
3.25400546 0.66228146 10.52826142
5.29801092 1.22817525 9.15129452
4.68765415 8.75022440 5.15965223
4.03519551 7.09420516 5.09752135
5.39494272 7.47595044 6.18337838
4.52424832 9.97978896 2.05568229
11.69144839 11.09569401 12.10734918
0.73416053 10.87282690 11.83926494
12.41116580 11.58627431 10.56731705
0.89220624 10.86375380 8.12646217
10.58740659 11.91985837 11.73295421
8.98384781 11.21332422 12.02948512
10.43488637 10.18361142 12.09914408
12.49688092 1.18902825 0.66663793
1.99805865 3.20212810 10.46564299
0.69363857 12.59348811 9.82075737
3.36353945 10.63169152 12.45473628
5.51993744 10.57968244 4.75234599
9.49680832 4.23971263 1.18419971
8.49605411 2.89581549 7.46400737
11.83541378 5.57947626 8.08332747
6.35249941 9.74510023 5.75231342
1.44736607 1.50365257 1.20798280
2.67622951 2.13192774 9.24637460
0.65915388 1.42190892 8.92768822
2.25322333 11.06949157 11.17965206
3.77787886 10.50241950 5.05365887
9.79009135 5.68474400 0.20699598
6.97265197 3.35045580 6.28430449
12.54886639 5.59687590 9.68696023
8.04344026 10.19580702 5.61493719
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 37193
maximum and minimum number of plane-waves per node : 37193 37193
maximum number of plane-waves: 37193
maximum index in each direction:
IXMAX= 20 IYMAX= 20 IZMAX= 20
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 84 to avoid them
WARNING: aliasing errors must be expected set NGZ to 84 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 112029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 14923. kBytes
fftplans : 10006. kBytes
grid : 29655. kBytes
one-center: 491. kBytes
wavefun : 26954. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 41 NGZ = 41
(NGX =128 NGY =128 NGZ =128)
gives a total of 68921 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 538.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1384
Maximum index for augmentation-charges 536 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.140
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2791104E+04 (-0.2151446E+05)
number of electron 538.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -14717.36572148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1362.30870122
PAW double counting = 20633.58293164 -20181.08766938
entropy T*S EENTRO = -0.00072611
eigenvalues EBANDS = -1008.72028328
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2791.10392009 eV
energy without entropy = 2791.10464620 energy(sigma->0) = 2791.10416213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.3403739E+04 (-0.3277255E+04)
number of electron 538.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -14717.36572148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1362.30870122
PAW double counting = 20633.58293164 -20181.08766938
entropy T*S EENTRO = 0.01387494
eigenvalues EBANDS = -4412.47339361
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -612.63458919 eV
energy without entropy = -612.64846413 energy(sigma->0) = -612.63921417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3717334E+03 (-0.3669270E+03)
number of electron 538.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -14717.36572148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1362.30870122
PAW double counting = 20633.58293164 -20181.08766938
entropy T*S EENTRO = 0.02387447
eigenvalues EBANDS = -4784.21683310
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984.36802915 eV
energy without entropy = -984.39190362 energy(sigma->0) = -984.37598731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1155715E+02 (-0.1150730E+02)
number of electron 538.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -14717.36572148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1362.30870122
PAW double counting = 20633.58293164 -20181.08766938
entropy T*S EENTRO = 0.02110701
eigenvalues EBANDS = -4795.77122038
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -995.92518389 eV
energy without entropy = -995.94629090 energy(sigma->0) = -995.93221956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2955905E+00 (-0.2950100E+00)
number of electron 537.9999970 magnetization
Broyden mixing:
rms(total) = 0.61653E+01 rms(broyden)= 0.61596E+01
rms(prec ) = 0.76318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -14717.36572148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1362.30870122
PAW double counting = 20633.58293164 -20181.08766938
entropy T*S EENTRO = 0.02102775
eigenvalues EBANDS = -4796.06673157
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -996.22077434 eV
energy without entropy = -996.24180209 energy(sigma->0) = -996.22778359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1057136E+03 (-0.4296997E+02)
number of electron 537.9999983 magnetization
Broyden mixing:
rms(total) = 0.32417E+01 rms(broyden)= 0.32383E+01
rms(prec ) = 0.35403E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15699.48403405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1427.30548518
PAW double counting = 28865.17152184 -28423.37456134
entropy T*S EENTRO = -0.01187430
eigenvalues EBANDS = -3762.50043172
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -890.50720690 eV
energy without entropy = -890.49533259 energy(sigma->0) = -890.50324880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.5704455E+01 (-0.3709173E+01)
number of electron 537.9999987 magnetization
Broyden mixing:
rms(total) = 0.15361E+01 rms(broyden)= 0.15357E+01
rms(prec ) = 0.17156E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15671.04767859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1427.25254295
PAW double counting = 34747.44163086 -34301.04856550
entropy T*S EENTRO = 0.03311574
eigenvalues EBANDS = -3789.82048477
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -884.80275184 eV
energy without entropy = -884.83586757 energy(sigma->0) = -884.81379042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1414418E+01 (-0.8554254E+00)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.76583E+00 rms(broyden)= 0.76568E+00
rms(prec ) = 0.85070E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15774.72702943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1435.35347551
PAW double counting = 37858.78863716 -37411.66140251
entropy T*S EENTRO = 0.03944139
eigenvalues EBANDS = -3693.56814360
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.38833400 eV
energy without entropy = -883.42777538 energy(sigma->0) = -883.40148113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.3119304E+00 (-0.1347848E+00)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.21261E+00 rms(broyden)= 0.21247E+00
rms(prec ) = 0.25333E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15847.91331880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1440.96075195
PAW double counting = 40065.29108041 -39617.35026064
entropy T*S EENTRO = 0.03053601
eigenvalues EBANDS = -3626.48187999
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.07640357 eV
energy without entropy = -883.10693958 energy(sigma->0) = -883.08658224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1173667E-01 (-0.2847220E-01)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.99606E-01 rms(broyden)= 0.99518E-01
rms(prec ) = 0.12441E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15869.94983143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1442.42650851
PAW double counting = 40417.76818575 -39969.57218269
entropy T*S EENTRO = 0.04600713
eigenvalues EBANDS = -3606.19351498
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.08814023 eV
energy without entropy = -883.13414736 energy(sigma->0) = -883.10347594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.5679325E-02 (-0.5808479E-02)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.61908E-01 rms(broyden)= 0.61864E-01
rms(prec ) = 0.78532E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15877.44224077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1442.73760592
PAW double counting = 40346.60678212 -39898.34131778
entropy T*S EENTRO = 0.02860879
eigenvalues EBANDS = -3599.06994532
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09381956 eV
energy without entropy = -883.12242835 energy(sigma->0) = -883.10335582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.5252070E-02 (-0.2515295E-02)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.34553E-01 rms(broyden)= 0.34513E-01
rms(prec ) = 0.47914E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15883.31386528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1442.95401207
PAW double counting = 40239.03498540 -39790.73028252
entropy T*S EENTRO = 0.04216741
eigenvalues EBANDS = -3593.47277620
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09907163 eV
energy without entropy = -883.14123904 energy(sigma->0) = -883.11312743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7447561E-03 (-0.8904630E-03)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.15742E-01 rms(broyden)= 0.15706E-01
rms(prec ) = 0.24570E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15888.64929428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1443.17209357
PAW double counting = 40174.60357521 -39726.27603135
entropy T*S EENTRO = 0.03271445
eigenvalues EBANDS = -3588.36956148
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09981638 eV
energy without entropy = -883.13253083 energy(sigma->0) = -883.11072120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2664312E-03 (-0.2722792E-03)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.89198E-02 rms(broyden)= 0.89114E-02
rms(prec ) = 0.14681E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15891.13822159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1443.26930948
PAW double counting = 40150.37804484 -39702.03796820
entropy T*S EENTRO = 0.03607009
eigenvalues EBANDS = -3585.99347206
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09954995 eV
energy without entropy = -883.13562004 energy(sigma->0) = -883.11157331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3666644E-03 (-0.9167328E-04)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.53651E-02 rms(broyden)= 0.53620E-02
rms(prec ) = 0.90380E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15892.55101479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1443.31461216
PAW double counting = 40140.13539940 -39691.78455073
entropy T*S EENTRO = 0.03529810
eigenvalues EBANDS = -3584.63561492
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09918329 eV
energy without entropy = -883.13448139 energy(sigma->0) = -883.11094932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2898479E-03 (-0.2625281E-04)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.29038E-02 rms(broyden)= 0.29018E-02
rms(prec ) = 0.51537E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15893.35616968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1443.33218128
PAW double counting = 40135.27165374 -39686.91430884
entropy T*S EENTRO = 0.03535302
eigenvalues EBANDS = -3583.85429044
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09889344 eV
energy without entropy = -883.13424645 energy(sigma->0) = -883.11067778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1367488E-03 (-0.1890033E-04)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.18302E-02 rms(broyden)= 0.18276E-02
rms(prec ) = 0.27462E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15893.93047810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1443.34100693
PAW double counting = 40133.50079171 -39685.14073276
entropy T*S EENTRO = 0.03531360
eigenvalues EBANDS = -3583.29134555
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09875669 eV
energy without entropy = -883.13407029 energy(sigma->0) = -883.11052789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1929657E-04 (-0.8063277E-05)
number of electron 537.9999986 magnetization
Broyden mixing:
rms(total) = 0.12381E-02 rms(broyden)= 0.12367E-02
rms(prec ) = 0.16802E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15894.15024457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1443.34396199
PAW double counting = 40135.27157975 -39686.91179251
entropy T*S EENTRO = 0.03522008
eigenvalues EBANDS = -3583.07414962
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09873739 eV
energy without entropy = -883.13395747 energy(sigma->0) = -883.11047742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.4183214E-05 (-0.1630248E-05)
number of electron 537.9999986 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.23036874
Ewald energy TEWEN = -10177.90260392
-Hartree energ DENC = -15894.24054550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1443.34500341
PAW double counting = 40137.16443894 -39688.80449165
entropy T*S EENTRO = 0.03526581
eigenvalues EBANDS = -3582.98509171
atomic energy EATOM = 26388.05892267
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -883.09873321 eV
energy without entropy = -883.13399902 energy(sigma->0) = -883.11048848
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.2241 2 -89.0595 3 -90.6800 4 -88.9829 5 -90.6045
6 -90.2088 7 -88.5447 8 -90.3390 9 -89.9944 10 -89.4450
11 -90.2200 12 -89.5033 13 -90.2651 14 -90.4171 15 -91.0110
16 -90.7880 17 -88.6068 18 -89.2378 19 -88.6802 20 -89.6731
21 -90.3650 22 -90.4666 23 -89.7171 24 -89.4573 25 -89.3427
26 -90.8309 27 -90.6296 28 -89.2394 29 -89.5625 30 -90.3291
31 -89.5305 32 -53.3733 33 -53.1189 34 -53.6947 35 -53.6277
36 -53.3964 37 -52.7487 38 -53.1616 39 -53.1613 40 -53.6714
41 -52.5004 42 -54.2160 43 -52.7302 44 -51.8305 45 -52.6232
46 -52.4531 47 -52.5407 48 -52.3933 49 -52.9230 50 -52.4035
51 -52.0841 52 -74.7186 53 -74.3430 54 -74.7555 55 -74.6281
56 -74.7058 57 -75.5094 58 -74.3448 59 -74.5680 60 -74.6493
61 -74.7327 62 -74.5967 63 -74.4207 64 -74.6955 65 -74.9155
66 -74.5571 67 -74.9190 68 -75.3701 69 -74.7875 70 -75.9730
71 -76.2815 72 -75.2426 73 -75.2151 74 -75.4517 75 -74.7650
76 -74.1394 77 -74.8839 78 -74.2823 79 -74.2831 80 -75.0982
81 -74.1727 82 -75.9270 83 -75.1040 84 -74.7154 85 -74.9244
86 -75.1737 87 -74.7102 88 -75.0199 89 -74.8007 90 -74.1464
91 -74.2972 92 -74.7203 93 -74.6278 94 -74.7992 95 -74.6600
96 -74.8476 97 -36.2789 98 -36.3550 99 -36.2854 100 -38.6185
101 -38.0908 102 -36.7881 103 -36.8412 104 -36.9140 105 -38.2514
106 -38.6143 107 -36.2558 108 -38.4249 109 -36.7743 110 -37.6341
111 -37.6231 112 -36.0831 113 -35.7874 114 -35.9026 115 -35.6463
116 -35.2572 117 -36.3284 118 -36.1131 119 -36.1322 120 -36.2817
121 -36.3810 122 -35.9374 123 -35.6220 124 -35.9257 125 -37.4390
126 -36.2573 127 -36.0979 128 -37.1449 129 -36.1421 130 -36.7997
131 -36.5460 132 -37.0572 133 -36.8372 134 -36.7161 135 -36.3143
136 -37.0836 137 -37.8631 138 -37.1480 139 -36.7593 140 -36.7381
141 -36.0393 142 -36.3816 143 -36.8783 144 -37.7350 145 -37.7213
146 -37.0828 147 -37.6627 148 -36.2003 149 -38.1213 150 -36.6223
151 -37.3863 152 -36.9238 153 -37.0026 154 -37.2214 155 -37.5891
156 -37.0949 157 -37.2079 158 -38.1444 159 -36.6713 160 -37.0919
E-fermi : 0.6590 XC(G=0): -7.6948 alpha+bet : -7.1330
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.0531 2.00000
2 -19.5666 2.00000
3 -19.3398 2.00000
4 -19.3363 2.00000
5 -19.3124 2.00000
6 -19.0673 2.00000
7 -18.8628 2.00000
8 -18.7478 2.00000
9 -18.6481 2.00000
10 -18.5759 2.00000
11 -18.4852 2.00000
12 -18.3802 2.00000
13 -18.3499 2.00000
14 -18.2701 2.00000
15 -18.1268 2.00000
16 -18.0827 2.00000
17 -18.0092 2.00000
18 -17.9505 2.00000
19 -17.8273 2.00000
20 -17.7916 2.00000
21 -17.7515 2.00000
22 -17.6975 2.00000
23 -17.5762 2.00000
24 -17.5544 2.00000
25 -17.5090 2.00000
26 -17.4205 2.00000
27 -17.3993 2.00000
28 -17.3702 2.00000
29 -17.3327 2.00000
30 -17.2959 2.00000
31 -17.2324 2.00000
32 -17.2014 2.00000
33 -17.1822 2.00000
34 -17.1544 2.00000
35 -17.1213 2.00000
36 -17.0179 2.00000
37 -17.0058 2.00000
38 -16.8207 2.00000
39 -16.7853 2.00000
40 -16.7729 2.00000
41 -16.7498 2.00000
42 -16.6267 2.00000
43 -16.6043 2.00000
44 -16.5636 2.00000
45 -16.2740 2.00000
46 -13.5693 2.00000
47 -13.2946 2.00000
48 -12.5999 2.00000
49 -12.5408 2.00000
50 -12.5091 2.00000
51 -12.3319 2.00000
52 -12.1986 2.00000
53 -12.0899 2.00000
54 -11.9808 2.00000
55 -11.9005 2.00000
56 -11.7576 2.00000
57 -11.7542 2.00000
58 -11.6804 2.00000
59 -11.4856 2.00000
60 -11.4342 2.00000
61 -11.3508 2.00000
62 -11.1268 2.00000
63 -11.1030 2.00000
64 -11.0553 2.00000
65 -10.7355 2.00000
66 -8.8944 2.00000
67 -8.7933 2.00000
68 -8.7259 2.00000
69 -8.4206 2.00000
70 -8.3112 2.00000
71 -8.2178 2.00000
72 -8.0021 2.00000
73 -7.9024 2.00000
74 -7.7411 2.00000
75 -7.6931 2.00000
76 -7.6525 2.00000
77 -7.5530 2.00000
78 -7.4734 2.00000
79 -7.4596 2.00000
80 -7.4255 2.00000
81 -7.3742 2.00000
82 -7.2501 2.00000
83 -7.2086 2.00000
84 -7.0960 2.00000
85 -6.9842 2.00000
86 -6.9658 2.00000
87 -6.8883 2.00000
88 -6.8514 2.00000
89 -6.8126 2.00000
90 -6.7282 2.00000
91 -6.6736 2.00000
92 -6.5572 2.00000
93 -6.5342 2.00000
94 -6.4743 2.00000
95 -6.4154 2.00000
96 -6.3484 2.00000
97 -6.3249 2.00000
98 -6.2816 2.00000
99 -6.2015 2.00000
100 -6.1273 2.00000
101 -6.1016 2.00000
102 -6.0275 2.00000
103 -5.9791 2.00000
104 -5.8637 2.00000
105 -5.7825 2.00000
106 -5.7451 2.00000
107 -5.7199 2.00000
108 -5.6644 2.00000
109 -5.6102 2.00000
110 -5.5728 2.00000
111 -5.4997 2.00000
112 -5.4633 2.00000
113 -5.3939 2.00000
114 -5.3285 2.00000
115 -5.3136 2.00000
116 -5.2296 2.00000
117 -5.1369 2.00000
118 -5.1088 2.00000
119 -5.0722 2.00000
120 -5.0387 2.00000
121 -4.9946 2.00000
122 -4.9399 2.00000
123 -4.9122 2.00000
124 -4.9017 2.00000
125 -4.8719 2.00000
126 -4.8483 2.00000
127 -4.7940 2.00000
128 -4.7033 2.00000
129 -4.6740 2.00000
130 -4.6147 2.00000
131 -4.5926 2.00000
132 -4.5595 2.00000
133 -4.5394 2.00000
134 -4.5200 2.00000
135 -4.4802 2.00000
136 -4.4502 2.00000
137 -4.3726 2.00000
138 -4.3638 2.00000
139 -4.3382 2.00000
140 -4.2860 2.00000
141 -4.2765 2.00000
142 -4.2460 2.00000
143 -4.2237 2.00000
144 -4.2084 2.00000
145 -4.1906 2.00000
146 -4.1453 2.00000
147 -4.1146 2.00000
148 -4.0830 2.00000
149 -4.0490 2.00000
150 -4.0410 2.00000
151 -3.9617 2.00000
152 -3.9589 2.00000
153 -3.9245 2.00000
154 -3.8933 2.00000
155 -3.8530 2.00000
156 -3.7814 2.00000
157 -3.7625 2.00000
158 -3.7507 2.00000
159 -3.7137 2.00000
160 -3.6670 2.00000
161 -3.6105 2.00000
162 -3.5934 2.00000
163 -3.5186 2.00000
164 -3.5134 2.00000
165 -3.4721 2.00000
166 -3.4567 2.00000
167 -3.4374 2.00000
168 -3.3802 2.00000
169 -3.3514 2.00000
170 -3.3318 2.00000
171 -3.3099 2.00000
172 -3.2984 2.00000
173 -3.2745 2.00000
174 -3.1912 2.00000
175 -3.1720 2.00000
176 -3.1427 2.00000
177 -3.1310 2.00000
178 -3.0892 2.00000
179 -3.0451 2.00000
180 -3.0196 2.00000
181 -2.9752 2.00000
182 -2.9472 2.00000
183 -2.9260 2.00000
184 -2.9087 2.00000
185 -2.8647 2.00000
186 -2.8555 2.00000
187 -2.8028 2.00000
188 -2.7561 2.00000
189 -2.7418 2.00000
190 -2.7075 2.00000
191 -2.6939 2.00000
192 -2.6573 2.00000
193 -2.6110 2.00000
194 -2.5845 2.00000
195 -2.5571 2.00000
196 -2.5318 2.00000
197 -2.5006 2.00000
198 -2.4906 2.00000
199 -2.4448 2.00000
200 -2.4422 2.00000
201 -2.4072 2.00000
202 -2.3474 2.00000
203 -2.3442 2.00000
204 -2.3004 2.00000
205 -2.2766 2.00000
206 -2.2341 2.00000
207 -2.2009 2.00000
208 -2.1718 2.00000
209 -2.1469 2.00000
210 -2.1131 2.00000
211 -2.1027 2.00000
212 -2.0803 2.00000
213 -2.0488 2.00000
214 -2.0179 2.00000
215 -2.0043 2.00000
216 -1.9781 2.00000
217 -1.9519 2.00000
218 -1.8809 2.00000
219 -1.8586 2.00000
220 -1.8396 2.00000
221 -1.8113 2.00000
222 -1.7869 2.00000
223 -1.7660 2.00000
224 -1.7442 2.00000
225 -1.7222 2.00000
226 -1.7047 2.00000
227 -1.6628 2.00000
228 -1.6464 2.00000
229 -1.6256 2.00000
230 -1.5489 2.00000
231 -1.5427 2.00000
232 -1.5162 2.00000
233 -1.4690 2.00000
234 -1.4564 2.00000
235 -1.4319 2.00000
236 -1.4110 2.00000
237 -1.3853 2.00000
238 -1.3637 2.00000
239 -1.3430 2.00000
240 -1.3275 2.00000
241 -1.2818 2.00000
242 -1.2604 2.00000
243 -1.2131 2.00000
244 -1.1862 2.00000
245 -1.1641 2.00000
246 -1.1264 2.00000
247 -1.0975 2.00000
248 -1.0313 2.00000
249 -1.0044 2.00000
250 -0.9848 2.00000
251 -0.9525 2.00000
252 -0.9240 2.00000
253 -0.8903 2.00000
254 -0.8123 2.00000
255 -0.7741 2.00000
256 -0.7218 2.00000
257 -0.6516 2.00000
258 -0.6182 2.00000
259 -0.6106 2.00000
260 -0.5781 2.00000
261 -0.4888 2.00000
262 -0.4686 2.00000
263 -0.4231 2.00000
264 -0.3480 2.00000
265 -0.2874 2.00000
266 -0.2549 2.00000
267 -0.0939 2.00000
268 0.1182 2.00089
269 0.4731 2.03227
270 0.8454 -0.03315
271 1.4538 -0.00000
272 1.6794 -0.00000
273 2.0191 -0.00000
274 2.0559 -0.00000
275 2.3863 -0.00000
276 2.4173 -0.00000
277 2.6057 -0.00000
278 2.7042 -0.00000
279 2.7779 -0.00000
280 2.9839 -0.00000
281 3.2294 -0.00000
282 3.2887 -0.00000
283 3.4544 -0.00000
284 3.5185 -0.00000
285 3.5644 -0.00000
286 3.5975 -0.00000
287 3.6965 -0.00000
288 3.7650 -0.00000
289 3.9344 -0.00000
290 3.9632 -0.00000
291 4.1184 -0.00000
292 4.2108 -0.00000
293 4.2212 -0.00000
294 4.3111 -0.00000
295 4.3715 -0.00000
296 4.4144 -0.00000
297 4.4891 -0.00000
298 4.5381 -0.00000
299 4.5930 -0.00000
300 4.6186 -0.00000
301 4.6810 -0.00000
302 4.7329 -0.00000
303 4.8411 -0.00000
304 4.8926 -0.00000
305 4.9248 -0.00000
306 4.9675 -0.00000
307 4.9883 -0.00000
308 5.0179 -0.00000
309 5.0427 -0.00000
310 5.1330 -0.00000
311 5.1437 -0.00000
312 5.2149 -0.00000
313 5.2730 -0.00000
314 5.2934 -0.00000
315 5.3228 -0.00000
316 5.3533 -0.00000
317 5.3837 -0.00000
318 5.4362 -0.00000
319 5.4820 -0.00000
320 5.5250 -0.00000
321 5.6067 -0.00000
322 5.6125 -0.00000
323 5.6378 -0.00000
324 5.6968 -0.00000
325 5.7175 -0.00000
326 5.7386 -0.00000
327 5.8197 -0.00000
328 5.8472 -0.00000
329 5.9076 -0.00000
330 5.9548 -0.00000
331 6.0038 0.00000
332 6.0443 0.00000
333 6.0743 0.00000
334 6.1106 0.00000
335 6.1471 0.00000
336 6.1646 0.00000
337 6.1771 0.00000
338 6.2363 0.00000
339 6.2746 0.00000
340 6.3406 0.00000
341 6.3642 0.00000
342 6.3871 0.00000
343 6.4175 0.00000
344 6.4541 0.00000
345 6.4847 0.00000
346 6.5091 0.00000
347 6.5201 0.00000
348 6.5566 0.00000
349 6.5935 0.00000
350 6.6340 0.00000
351 6.6773 0.00000
352 6.7462 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
19.073 26.615 0.024 -0.005 -0.015 0.044 -0.009 -0.029
26.615 37.143 0.033 -0.007 -0.021 0.062 -0.013 -0.040
0.024 0.033 4.264 -0.000 -0.001 7.951 -0.001 -0.001
-0.005 -0.007 -0.000 4.261 -0.000 -0.001 7.946 -0.001
-0.015 -0.021 -0.001 -0.000 4.261 -0.001 -0.001 7.946
0.044 0.062 7.951 -0.001 -0.001 14.837 -0.001 -0.002
-0.009 -0.013 -0.001 7.946 -0.001 -0.001 14.828 -0.001
-0.029 -0.040 -0.001 -0.001 7.946 -0.002 -0.001 14.827
total augmentation occupancy for first ion, spin component: 1
5.535 -2.217 -0.414 -0.266 0.702 0.148 0.095 -0.280
-2.217 1.079 0.066 0.189 -0.299 -0.022 -0.062 0.127
-0.414 0.066 2.247 -0.175 0.188 -0.599 0.060 -0.044
-0.266 0.189 -0.175 3.035 -0.137 0.061 -0.739 0.038
0.702 -0.299 0.188 -0.137 3.387 -0.045 0.039 -0.823
0.148 -0.022 -0.599 0.061 -0.045 0.172 -0.021 0.011
0.095 -0.062 0.060 -0.739 0.039 -0.021 0.195 -0.014
-0.280 0.127 -0.044 0.038 -0.823 0.011 -0.014 0.218
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -168.1209853 -209.8173676 -127.7412546 -19.2300798 -6.2966496 -21.2231633
in kB -131.8097823 -164.5004726 -100.1513697 -15.0767177 -4.9366830 -16.6393299
external PRESSURE = -132.1538749 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 3.20 kB
total pressure = -128.95 kB
Total+kin. -128.329 -161.469 -97.060 -15.132 -4.604 -16.348
energy-cutoff : 400.00
volume of cell : 2043.55
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.28153 1.86125 11.39405 -0.662010 -0.993527 1.015176
4.65953 0.15493 5.55985 0.374576 2.156972 -1.209580
1.54972 5.14815 0.23986 -0.217320 -0.553920 1.186870
3.86421 6.18116 2.05683 2.613372 -1.054943 -1.762337
1.71357 0.98006 6.55960 -0.874126 0.410062 -1.090860
5.76316 1.26478 10.49902 1.803426 -0.129985 2.491393
1.22422 3.92431 8.13598 -0.793636 -0.587111 -0.551955
4.36024 4.10124 9.73168 2.139839 -0.077369 -0.829028
2.06572 8.40240 11.61926 -3.124738 -0.184673 0.229555
6.15637 7.26592 3.84739 1.842051 -1.063928 -1.196833
1.15700 11.59358 0.78696 0.548074 0.204042 1.392817
4.23087 11.23794 2.66813 -0.173558 3.388873 0.353349
4.16044 7.49141 11.13781 3.592208 -1.743825 -1.444786
2.27046 11.20734 8.30343 2.747525 0.602699 -0.721086
4.67966 10.74872 10.11632 1.136903 -0.921842 0.314773
8.76717 1.57262 11.84976 -0.785688 1.085405 -0.392094
0.37305 12.37406 4.03106 -1.938520 1.479304 1.971179
10.87721 3.69097 11.86835 -1.318504 2.523466 1.439217
11.63449 5.35733 1.86953 1.631961 1.451127 -1.643966
7.72521 1.29605 6.16417 -1.870854 -1.264765 0.177666
11.04714 0.89108 9.85208 -1.635128 -0.243901 -2.141581
7.30851 4.57815 7.96861 -0.474129 1.216570 1.043605
10.54023 3.91327 9.63612 -1.037313 -0.828292 -3.767114
10.79445 6.56750 11.12949 3.468490 2.121287 -0.946031
10.56605 8.05268 2.75781 3.259622 -1.473749 2.230338
7.40594 12.16538 1.17296 -0.376801 0.233274 -0.284458
10.76455 11.08791 2.46147 1.177891 -0.218300 1.577379
7.86443 7.66857 6.41179 -0.905870 -1.728531 -1.244320
12.11692 9.14794 10.67749 -0.877349 -1.343163 -0.310592
7.12582 10.91385 7.94455 1.812584 -0.342663 1.504638
9.79558 10.66416 9.76151 -0.220906 -0.044141 -1.520229
0.85588 0.98048 0.45438 0.284606 -0.881481 -1.852999
2.49522 3.17938 9.50413 0.211212 2.187582 -4.716948
0.34213 0.93453 9.84988 -1.842012 1.577860 1.551613
2.33172 10.52517 12.11347 -0.684580 -1.361946 4.516310
4.57502 11.10037 4.60580 -0.869594 2.338437 -1.711623
10.25519 4.79278 0.62804 1.947865 -1.074546 3.064109
8.01601 3.32021 6.58974 -0.051172 0.558017 -0.023363
12.19851 4.94236 8.88961 0.776019 -3.092304 -1.295294
7.31095 9.71625 6.26695 0.099189 -0.750627 2.074168
2.23387 5.21690 7.20457 -0.590276 -0.339265 -0.072204
2.70488 9.02545 6.71452 -0.063132 0.969640 0.626556
4.77687 12.56408 7.39977 -1.133884 4.259812 -4.126933
1.41684 1.07536 3.34114 -1.371247 1.185380 0.718892
9.22709 0.78844 5.16325 -0.581266 0.502047 0.380400
9.60873 7.55541 7.11962 -1.185276 0.157437 -0.847256
3.99691 7.92237 1.35429 -0.729859 0.652923 2.221168
3.11702 1.57110 11.11714 -0.501810 -1.190789 2.068267
4.93973 7.69123 5.21416 0.482959 -0.154818 -0.978151
12.44469 10.85612 11.37392 0.944469 -0.994758 -2.900922
9.96890 11.03451 11.59995 -1.880604 -1.363327 -0.777386
0.98801 3.96383 11.34584 1.571823 -1.396654 4.378888
5.51825 5.75167 2.88988 -1.508141 3.573655 0.105937
3.39639 4.97059 0.65944 -4.268591 0.514403 1.945077
3.08793 1.21099 5.23428 0.620460 -2.271673 4.050757
0.49405 12.36830 5.91855 2.291217 2.705943 -1.241608
2.45808 0.37691 8.16976 -2.743059 -2.262043 -2.610957
5.19110 3.12027 11.23124 0.697775 -0.326863 -3.137917
0.66404 2.60009 6.82833 3.319497 -1.711565 1.595242
4.15355 6.18482 9.61197 0.377450 -1.127509 3.250719
5.60401 3.56107 8.36403 0.268800 3.335842 1.910561
1.10134 7.18198 0.18675 3.263238 -1.552098 -2.471478
5.50607 12.61800 1.95224 1.206781 -3.138700 -0.056586
2.17456 11.59044 2.53332 3.330502 -2.200359 -3.859625
6.26713 8.68192 2.67718 0.361324 -0.141374 3.255543
10.02443 6.91339 4.10325 4.143135 2.280959 -0.797347
5.42556 9.01628 10.78534 -3.675123 0.678458 -0.193570
3.26484 10.39255 6.98580 -3.189061 -0.638639 1.831240
5.02892 12.33553 11.35336 0.259680 -0.503072 -3.856631
5.27044 11.05946 8.32253 4.597156 -7.438809 8.406756
2.84535 10.58549 9.97425 3.399525 1.560761 -6.480602
4.74729 6.58881 12.62257 2.489139 -1.992590 -6.227455
1.02145 8.41433 10.12202 -1.387128 0.786789 2.867821
8.18719 1.15504 0.92375 -0.285253 -2.523193 -3.089408
9.04825 3.38158 11.75855 0.014310 -4.919815 0.073610
11.87337 7.19909 1.73511 -3.025896 -1.522043 2.966966
0.57546 4.45676 1.64326 -0.701514 3.167559 -2.470957
6.18690 1.11373 4.97834 0.003746 -1.409050 3.355668
7.76016 0.15416 7.82104 -1.431964 -1.775735 -2.618020
10.38555 2.31331 8.86802 1.137243 -0.433739 2.819032
8.69235 4.86839 9.49025 0.457223 -1.788170 -2.640087
10.41764 0.78429 11.61648 -1.625250 3.904188 -2.574273
7.64901 1.01704 10.40785 -1.244694 1.818522 3.760473
11.89266 5.17608 11.57823 -3.590453 3.500094 -0.869448
11.23001 9.62625 3.51352 -2.397976 -0.112476 -3.314376
7.17345 11.38788 12.21302 -1.117714 -0.428716 4.076291
11.28750 12.59809 3.43190 1.270590 -3.380062 -1.278813
11.91621 10.84265 0.83587 0.119797 1.624889 6.260776
8.64361 10.94906 2.28790 1.247263 2.509901 -1.585394
7.85836 6.98751 4.63873 -4.919944 1.830085 1.499773
6.66114 6.44670 7.38314 3.032720 -1.313464 -0.319040
10.92647 9.29033 9.32407 0.228792 2.731142 2.525017
10.36656 12.13359 8.79970 0.446398 0.194509 3.798802
7.98710 10.10472 9.41168 1.856035 2.867262 -2.688285
11.37976 8.08453 11.96337 0.087933 -0.780018 -4.336815
10.86657 6.82255 9.31205 1.632134 0.935193 3.639622
1.91308 5.25481 6.16438 -0.053651 0.099110 -0.381438
2.08856 6.19410 7.66745 0.075471 0.227617 0.125762
3.29383 4.94992 7.24864 0.142698 0.019955 -0.094360
6.22976 9.58103 3.21284 0.441904 -2.460231 -1.194179
10.76811 6.86840 4.84499 -1.719859 0.099619 -2.078340
2.01902 9.07474 5.86784 -0.242508 0.086714 -0.249253
3.51866 8.33732 6.48335 -0.170737 0.289022 0.456778
2.16835 8.66979 7.59618 -0.201003 -0.217947 0.189641
4.95369 5.59085 12.36012 -0.356200 2.248040 0.235927
11.83753 7.12748 9.04427 -2.636090 -0.585515 0.813965
9.44682 6.28036 11.52277 -0.840303 0.346748 -0.510597
6.40641 10.67318 12.27050 1.856478 1.634717 -0.082011
4.50370 0.79185 7.91979 0.226562 0.100079 -0.187511
4.09069 11.76725 7.68881 -0.482989 1.592953 -1.390886
5.79688 12.28904 7.66055 0.181591 2.882632 -1.537791
0.84392 1.61399 2.58672 -0.306638 0.261909 0.559140
1.69010 1.75631 4.14432 -0.295679 0.556131 -0.345719
2.31883 0.66240 2.88851 -0.245771 0.607322 0.407355
2.82975 6.16109 3.04480 -0.750883 -0.496368 0.848148
11.16796 5.07945 3.19289 0.206301 -0.522505 0.941774
9.19414 12.41010 4.96296 -0.070128 -0.279741 -0.020651
9.23512 1.33649 4.21704 -0.037322 0.062346 -0.078956
10.13466 1.02693 5.72369 0.092463 0.021175 0.139688
9.91669 6.51098 7.17040 -0.045525 -0.191407 0.032915
10.29886 8.10651 6.47523 0.057456 0.255841 -0.104421
9.62490 7.98942 8.12032 -0.054896 -0.041919 -0.045619
0.86966 11.12635 3.53324 -0.834546 -1.330457 0.616218
9.44252 8.36410 1.92758 -0.726028 0.131363 -0.425982
3.50817 7.96249 0.38228 -0.673155 0.459882 0.613963
3.51403 8.62457 2.03493 -0.389422 0.242658 0.139341
5.05005 8.18876 1.24428 -0.313110 0.142103 0.027461
3.54547 2.41754 10.58317 0.110343 -1.511797 1.496557
3.61537 1.45822 12.07917 0.057257 -0.300991 0.393905
3.25401 0.66228 10.52826 -0.262255 -0.125210 0.030979
5.29801 1.22818 9.15129 0.015871 0.136084 -0.376728
4.68765 8.75022 5.15965 -0.012386 -0.080562 -0.176234
4.03520 7.09421 5.09752 -0.180648 -0.194609 -0.027857
5.39494 7.47595 6.18338 -0.161945 -0.270410 0.246778
4.52425 9.97979 2.05568 0.047246 -0.236519 -0.714161
11.69145 11.09569 12.10735 0.835546 -0.028957 -0.461148
0.73416 10.87283 11.83926 -0.602496 -0.208657 -1.083539
12.41117 11.58627 10.56732 0.078480 -0.328205 -0.191054
0.89221 10.86375 8.12646 -0.815199 -0.279972 0.215033
10.58741 11.91986 11.73295 -0.894681 -0.786046 0.054566
8.98385 11.21332 12.02949 -0.104314 -0.222669 -0.238957
10.43489 10.18361 12.09914 -0.958809 -0.347248 0.112139
12.49688 1.18903 0.66664 -0.385954 -0.242183 0.226792
1.99806 3.20213 10.46564 0.516196 1.718951 -0.831475
0.69364 12.59349 9.82076 0.192769 0.180237 0.174960
3.36354 10.63169 12.45474 0.494409 -0.191988 0.373924
5.51994 10.57968 4.75235 0.271862 0.292028 -0.224727
9.49681 4.23971 1.18420 -0.240829 -0.029360 0.378610
8.49605 2.89582 7.46401 0.288505 -0.805985 0.977472
11.83541 5.57948 8.08333 0.128749 -0.550593 -0.641029
6.35250 9.74510 5.75231 -0.087632 -0.034689 0.264762
1.44737 1.50365 1.20798 0.308321 -0.133839 -0.456421
2.67623 2.13193 9.24637 0.123711 0.464248 -0.970187
0.65915 1.42191 8.92769 -0.388768 0.112394 -0.073611
2.25322 11.06949 11.17965 -0.682898 0.334948 1.060491
3.77788 10.50242 5.05366 -0.126691 0.241434 -0.032509
9.79009 5.68474 0.20700 -0.136842 -0.347628 0.032918
6.97265 3.35046 6.28430 -1.036838 -0.369196 -0.170627
12.54887 5.59688 9.68696 0.570171 -0.746400 -0.091304
8.04344 10.19581 5.61494 0.428853 -0.061508 -0.129959
-----------------------------------------------------------------------------------
total drift: -0.032807 -0.021595 0.014115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -883.0987332104 eV
energy without entropy= -883.1339990203 energy(sigma->0) = -883.11048848
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 543224584 0 0
RANDOM_SEED = 543224584 0 0
maximum distance moved by ions : 0.37E-01
Iteration 2( 1) number of electron 538.0000004 magnetization
Iteration 2( 2) number of electron 538.0000006 magnetization
Iteration 2( 3) number of electron 538.0000000 magnetization
Iteration 2( 4) number of electron 537.9999999 magnetization
Iteration 2( 5) number of electron 538.0000000 magnetization
Iteration 2( 6) number of electron 537.9999999 magnetization
Iteration 2( 7) number of electron 537.9999999 magnetization
Iteration 2( 8) number of electron 537.9999999 magnetization
Iteration 2( 9) number of electron 537.9999999 magnetization
Iteration 2( 10) number of electron 537.9999999 magnetization
Iteration 2( 11) number of electron 537.9999999 magnetization
Iteration 2( 12) number of electron 537.9999999 magnetization
Iteration 2( 13) number of electron 537.9999999 magnetization
Iteration 2( 14) number of electron 537.9999999 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -113.5672442 -122.7706968 -109.5515296 24.9344963 6.7548983 -29.4141708
in kB -89.0386985 -96.2543658 -85.8903083 19.5490797 5.2959580 -23.0612225
external PRESSURE = -90.3944576 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 9.42 kB
total pressure = -80.98 kB
Total+kin. -80.713 -86.322 -75.903 18.959 4.565 -23.674
energy-cutoff : 400.00
volume of cell : 2043.55
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.27810 1.85485 11.42010 -0.208442 -0.160129 0.448978
4.66408 0.16176 5.54515 0.201335 2.894468 -2.104631
1.54823 5.14146 0.23352 -0.364086 -0.311690 1.457442
3.87214 6.16373 2.03238 -0.222404 -1.126176 0.921489
1.72904 0.97784 6.55741 -0.902381 0.541745 -1.315390
5.78446 1.27112 10.50521 1.498095 -0.280546 1.255690
1.23005 3.90116 8.13172 -0.689561 -0.168749 -1.260717
4.36557 4.09446 9.73026 2.153375 -0.277045 -1.062916
2.04610 8.39923 11.61355 -2.609510 -0.365274 0.552222
6.16544 7.24604 3.84924 1.575245 -0.440199 -1.104552
1.16209 11.57896 0.78674 0.945412 0.158445 1.702230
4.22917 11.26631 2.67330 -0.030472 1.018715 -1.415327
4.16687 7.48777 11.13633 2.978393 -1.133967 -1.654221
2.26661 11.22526 8.30889 0.985353 -0.263241 -0.564949
4.70504 10.74774 10.10628 1.085927 -0.536813 -0.364145
8.75677 1.57275 11.87347 -0.650435 1.051555 -0.907208
0.36314 12.37786 4.05304 -0.790500 -0.555092 0.977661
10.86783 3.69627 11.87213 -1.560158 2.423734 1.016182
11.64192 5.38530 1.85934 1.088893 0.503180 1.456066
7.70253 1.28783 6.16826 -1.439675 -0.971448 0.016412
11.04920 0.89925 9.84884 -1.649702 -0.400413 -1.503743
7.29925 4.58698 7.97421 0.017960 1.067373 0.921215
10.52548 3.91252 9.58998 -0.892501 -0.740226 -2.524125
10.81614 6.57477 11.13203 2.430366 1.878245 -1.228042
10.56956 8.05208 2.77001 0.581271 -0.542561 -0.033720
7.38976 12.17060 1.17332 -0.537589 0.395246 -0.083959
10.74124 11.10326 2.48279 1.572832 -0.482363 1.055756
7.87191 7.65706 6.40022 -1.314296 -1.791777 -0.995587
12.10834 9.13194 10.66705 -0.859202 -1.097458 0.080003
7.13813 10.90530 7.96303 0.724063 0.549835 0.985789
9.77623 10.66169 9.76228 -0.113458 0.273322 -1.355319
0.87368 0.96911 0.42099 3.035310 -0.933182 -1.503917
2.51279 3.20623 9.46633 0.963878 5.483817 -3.828792
0.32270 0.98360 9.87804 -2.293346 0.563785 3.143233
2.34759 10.50649 12.16880 -1.949914 -0.313183 1.304355
4.54440 11.12469 4.54204 0.978836 2.963549 -1.122360
10.26211 4.78384 0.66612 1.141329 -1.916085 3.034383
7.99131 3.34713 6.60006 -0.392815 -1.183187 1.749775
12.19821 4.86402 8.89441 1.222424 -1.023812 -1.862687
7.31904 9.68677 6.25842 -1.516818 0.012057 0.722642
2.24591 5.20199 7.16778 -4.344444 2.943400 1.707623
2.70587 9.04446 6.75411 -3.357097 0.015108 -1.043540
4.73210 12.60753 7.33164 5.088441 3.844720 -4.863342
1.38859 1.10572 3.34181 0.808449 -1.365630 1.195904
9.21923 0.78552 5.15564 -3.753658 -1.813366 -3.209119
9.59983 7.54581 7.11284 -0.061788 2.943744 0.072162
3.97892 7.90071 1.40273 -2.710449 1.569809 3.100103
3.09736 1.54712 11.13908 -2.450905 -6.715824 6.770180
4.98176 7.70180 5.22839 -1.932320 0.484103 -3.465095
12.44963 10.83956 11.35038 -0.375971 -2.840397 -3.709945
9.96353 10.99891 11.58317 -7.357092 -7.383256 -0.091310
0.98580 3.94768 11.39732 1.787065 -1.311158 4.033818
5.53606 5.80373 2.88958 -1.494574 3.095447 0.001022
3.36601 5.00405 0.70808 -3.634900 0.315999 1.231743
3.07900 1.16816 5.25614 0.242028 -1.900924 3.649878
0.51023 12.40589 5.91367 2.075045 2.448719 -1.269128
2.42701 0.33452 8.17729 -2.374776 -1.731082 -2.569957
5.21387 3.10754 11.23309 0.437204 -0.537646 -3.233171
0.72719 2.57091 6.81305 3.193838 -1.813158 1.654756
4.15281 6.17017 9.61304 0.442241 -1.012989 3.428772
5.59962 3.55989 8.38096 0.319190 3.458191 1.881156
1.13155 7.17413 0.17996 2.971775 -1.636327 -2.458301
5.53456 12.58285 1.95873 1.461818 -2.678226 -0.189627
2.20078 11.56299 2.48243 2.544230 -1.340635 -3.062906
6.27421 8.67529 2.70641 -2.754976 -41.066914 -17.446950
10.07090 6.94729 4.08072 -30.673947 9.052023 -33.022826
5.39662 9.03941 10.74990 -3.489957 0.624897 -0.106238
3.24369 10.39112 6.99598 -2.695242 -0.474060 2.142988
5.04723 12.32346 11.32910 0.282163 -0.694853 -3.706452
5.28634 11.02010 8.37908 3.608421 -3.607663 5.505170
2.90382 10.61932 9.89188 2.552850 1.520257 -4.487476
4.76113 6.56444 12.57162 -1.915024 62.487718 10.636625
1.02566 8.40744 10.16209 -1.522787 0.843126 2.399629
8.16879 1.17095 0.88487 -0.319105 -2.740820 -2.684235
9.03029 3.32332 11.72365 0.391125 -4.086433 0.530771
11.85488 7.18988 1.75780 -2.812862 -1.297860 2.663569
0.55984 4.47544 1.62779 -0.567679 3.109353 -2.539870
6.16675 1.10083 5.02818 0.331685 -1.183830 2.943071
7.75824 0.12031 7.81748 -1.503577 -1.610028 -2.555819
10.41536 2.30710 8.90142 0.657477 -0.363081 2.051377
8.67594 4.85206 9.46451 0.667083 -1.734426 -2.534175
10.41868 0.83809 11.59482 -1.620620 2.734900 -2.393098
7.63271 1.02865 10.45156 -1.214576 1.706040 3.514968
11.86999 5.21770 11.54254 -3.482353 2.976040 -0.505490
11.23131 9.61163 3.50314 -2.551332 -0.085120 -3.155487
7.16035 11.39914 12.25574 25.139601 25.248487 4.909625
11.29474 12.55941 3.40134 0.992471 -2.820054 -0.944323
11.92506 10.86748 0.88312 0.146655 1.573444 5.705428
8.64635 10.95035 2.25831 1.292963 2.568759 -1.423448
7.79812 7.00650 4.67303 -3.888915 1.489235 1.046546
6.72210 6.43723 7.36312 2.638925 -1.481720 -0.104712
10.90911 9.32411 9.35998 0.170410 2.128709 1.908935
10.39151 12.15675 8.82720 0.313073 0.085015 3.688947
7.99410 10.17531 9.38593 1.975903 2.341117 -2.257334
11.39005 8.06407 11.91543 0.153234 -0.557725 -3.829388
10.88804 6.83152 9.35280 -81.183588 -39.393590 44.020279
1.90912 5.28187 6.14159 0.218210 0.203714 -0.478599
2.15701 6.27804 7.75699 -0.099361 -2.376471 -1.437208
3.20923 4.96278 7.34421 3.580759 -1.001113 -0.101956
6.32423 9.29404 3.02025 3.470115 38.399324 19.509643
10.57225 6.84996 4.54581 32.675906 -6.739849 30.598940
1.85043 9.16023 5.89807 2.124044 -0.451083 1.172922
3.45748 8.24833 6.52018 -0.529373 1.179498 0.308853
2.02091 8.63362 7.56036 0.902525 0.541808 -0.003666
4.79308 5.93873 12.40914 3.472266 -62.125461 -16.003867
11.37506 7.06756 9.11496 80.733045 39.047210 -39.866298
9.41838 6.35443 11.51472 -0.142246 0.282562 -0.538005
6.64336 10.89340 12.23872 -24.696172 -24.014808 -0.957346
4.61318 0.74139 7.91261 -0.819675 3.004223 1.024003
3.92867 12.06339 7.45122 -2.277995 -3.141608 0.773380
5.87496 12.61773 7.39708 -1.080564 -0.867067 -0.024031
0.80614 1.66084 2.69609 -1.188911 1.228071 -1.494103
1.64765 1.73687 4.13500 -0.253680 1.527369 1.308913
2.44243 0.84580 3.01892 -1.695740 0.201256 -0.130489
2.62813 6.10069 3.15244 1.715070 -0.237638 -1.210016
11.22004 5.04515 3.40780 0.831638 0.059440 -1.932594
9.20105 12.29980 4.88299 -0.229115 2.635998 0.466463
9.28073 1.43991 4.21331 -0.300092 -1.035193 1.013335
10.06502 0.94859 5.66537 3.382766 0.663458 2.334339
9.97299 6.55457 7.21115 0.141373 -1.071116 0.022236
10.29849 8.13581 6.40526 -0.864371 -0.609538 0.975640
9.64810 8.05306 8.18057 -0.255762 -0.956568 -2.216678
0.69917 10.94546 3.60687 -0.685578 0.745866 0.919275
9.27310 8.41392 1.77996 1.773384 -0.563778 1.495238
3.44909 8.14139 0.50363 -0.821780 -0.163973 -0.451940
3.49005 8.65064 2.11781 0.623155 -0.960737 -0.366473
4.97492 8.12898 1.20154 1.621587 0.705960 0.144845
3.59756 2.24787 10.77963 3.434141 5.368767 -2.993292
3.82366 1.44885 12.16482 -2.464546 -0.429120 -1.899186
3.19413 0.63927 10.52802 -0.125055 0.067204 0.267119
5.30650 1.20666 9.09999 0.372670 0.274246 0.838101
4.74340 8.80068 5.14805 0.116930 -1.225528 0.120129
4.03606 7.09465 5.05629 0.785692 0.629801 0.173749
5.38598 7.43110 6.13784 0.740218 -0.611462 2.313779
4.59419 9.92373 1.97535 -0.395049 1.597802 0.326067
11.82101 11.06283 12.11984 -1.375856 0.472082 1.118122
0.70217 10.78527 11.71201 2.189010 -0.008979 0.142658
12.33746 11.48799 10.55135 0.060845 1.223259 -1.656585
0.74989 10.96138 8.19309 1.137413 -0.141745 0.272072
10.41007 11.79999 11.76027 4.133076 5.934477 1.377168
8.94246 11.24877 12.07580 1.191657 -0.804601 -1.443111
10.27944 10.12826 12.21554 -0.296955 0.485238 -0.781351
12.59161 1.11036 0.68233 -3.363664 0.252807 0.804430
2.05097 3.50343 10.35753 -0.505298 0.059718 1.299552
0.68590 12.66060 9.81133 0.176668 -0.499614 0.590770
3.38485 10.53973 12.47687 0.607185 0.163680 0.341791
5.50178 10.58000 4.69512 -0.408453 0.517449 -0.308599
9.47210 4.23272 1.26154 0.600563 0.563846 -0.368380
8.66807 2.70353 7.60650 -2.321216 1.177490 -2.038752
11.81333 5.41098 7.91784 1.017612 -0.748224 1.778378
6.24301 9.82335 5.80575 1.901724 -0.614464 1.100744
1.44785 1.56061 1.16659 0.175989 -0.647102 -0.590163
2.69233 2.29910 9.07007 0.794351 -3.394545 -0.662356
0.66929 1.34731 8.97827 0.284938 1.441623 -2.063128
2.13903 11.11385 11.19695 0.750443 -1.144783 2.345060
3.76531 10.69389 5.10456 -1.228282 -0.899515 0.494952
9.82461 5.65038 0.18712 -0.438086 -0.093242 -0.006832
6.79710 3.39730 6.30124 1.819655 -0.936273 0.841770
0.09236 5.48578 9.71774 -1.470536 -1.065848 -1.895451
7.98122 10.11076 5.45441 -0.036156 -0.150890 0.797009
-----------------------------------------------------------------------------------
total drift: 0.020943 0.017331 0.028490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -861.4990045790 eV
energy without entropy= -861.5326753541 energy(sigma->0) = -861.51022817
d Force =-0.4448447E+02[-0.114E+03, 0.251E+02] d Energy =-0.2159973E+02-0.229E+02
d Force =-0.3109811E+03[-0.451E+03,-0.171E+03] d Ewald =-0.2900410E+03-0.209E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 543224584 0 0
maximum distance moved by ions : 0.11E+01
Prediction of Wavefunctions ALPHA=-1.634 BETA= 0.000
Iteration 3( 1) number of electron 536.3801162 magnetization
Iteration 3( 2) number of electron 562.7720894 magnetization
Iteration 3( 3) number of electron 593.9682956 magnetization
Iteration 3( 4) number of electron 586.8939846 magnetization
Iteration 3( 5) number of electron 573.8608727 magnetization
Iteration 3( 6) number of electron 574.6549546 magnetization
Iteration 3( 7) number of electron 574.5041518 magnetization
Iteration 3( 8) number of electron 582.9304069 magnetization
Iteration 3( 9) number of electron 574.1597734 magnetization
Iteration 3( 10) number of electron 582.1225893 magnetization
Iteration 3( 11) number of electron 591.3862739 magnetization
Iteration 3( 12) number of electron 581.4587504 magnetization
Iteration 3( 13) number of electron 587.4785550 magnetization
Iteration 3( 14) number of electron 591.5198060 magnetization
Iteration 3( 15) number of electron 586.9062444 magnetization
Iteration 3( 16) number of electron 588.2665060 magnetization
Iteration 3( 17) number of electron 591.8317020 magnetization
Iteration 3( 18) number of electron 587.0112637 magnetization
Iteration 3( 19) number of electron 592.8151170 magnetization
Iteration 3( 20) number of electron 591.3185952 magnetization
Iteration 3( 21) number of electron 593.8526326 magnetization
Iteration 3( 22) number of electron 592.3308129 magnetization
Iteration 3( 23) number of electron 595.3201441 magnetization
Iteration 3( 24) number of electron 589.7897367 magnetization
Iteration 3( 25) number of electron 593.0225281 magnetization
Iteration 3( 26) number of electron 596.3935890 magnetization
Iteration 3( 27) number of electron 594.9052756 magnetization
Iteration 3( 28) number of electron 594.5302214 magnetization
Iteration 3( 29) number of electron 600.1852679 magnetization
Iteration 3( 30) number of electron 598.7800484 magnetization
Iteration 3( 31) number of electron 600.4809836 magnetization
Iteration 3( 32) number of electron 595.1574169 magnetization
Iteration 3( 33) number of electron 590.5145920 magnetization
Iteration 3( 34) number of electron 593.4178980 magnetization
Iteration 3( 35) number of electron 576.3701709 magnetization
Iteration 3( 36) number of electron 585.8700803 magnetization
Iteration 3( 37) number of electron 575.4014529 magnetization
Iteration 3( 38) number of electron 582.9904128 magnetization
Iteration 3( 39) number of electron 568.3559345 magnetization
Iteration 3( 40) number of electron 587.0125121 magnetization
Iteration 3( 41) number of electron 567.2064309 magnetization
Iteration 3( 42) number of electron 559.2092816 magnetization
Iteration 3( 43) number of electron 548.1163623 magnetization