forked from materialsproject/pymatgen
-
Notifications
You must be signed in to change notification settings - Fork 0
/
CTRL.BiSe
222 lines (222 loc) · 11.7 KB
/
CTRL.BiSe
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
HEADER Bi6Se6, hexagonal
VERS LMASA-47
IO VERBOS=40 HELP=F WKP=F IACTIV=F ERRTOL=2 OUTPUT=OUT ERR=ERR
SYMGRP NGEN=3 GENGRP=I R3Z MY
SPCGRP=P-3m1 USESYM=F
STRUC ALAT=7.9901266
PLAT=0.86602540 -.50000000 0.00000000
0.00000000 1.00000000 0.00000000
0.00000000 0.00000000 5.34158491 FIXLAT=F
DIM NBAS=21 NCLASS=11 NL=4 LDIM=57 IDIM=174 NSYMOP=12 NKP=449
OPTIONS NSPIN=1 REL=T CCOR=T NONLOC=F NRXC=1 NRMIX=2 CORDRD=F
NITATOM=30 CHARGE=F FATBAND=F AFM=F SEWALD=F FS=F
CARTESIAN=T WRIBAS=F Q=---- COHP=T IREP=F RMES=F BEGBND=0
ENDBND=0
CLASS ATOM=Bi Z=83 R=3.32226295 LMX=3 CONF=6 6 6 5 IDXDN=1 1 2 2
ATOM=Bi1 Z=83 R=3.36400434 LMX=3 CONF=6 6 6 5 IDXDN=1 1 2 2
ATOM=Bi2 Z=83 R=3.36814649 LMX=3 CONF=6 6 6 5 IDXDN=1 1 2 2
ATOM=Se Z=34 R=2.99614547 LMX=2 CONF=4 4 4 4 IDXDN=1 1 2
ATOM=Se1 Z=34 R=3.32202615 LMX=2 CONF=4 4 4 4 IDXDN=1 1 2
ATOM=Se2 Z=34 R=3.02992582 LMX=2 CONF=4 4 4 4 IDXDN=1 1 2
ATOM=E Z= 0 R=2.65754447 LMX=2 CONF=1 2 3 4 IDXDN=1 2 2
ATOM=E1 Z= 0 R=2.68424965 LMX=2 CONF=1 2 3 4 IDXDN=1 2 2
ATOM=E2 Z= 0 R=2.53541353 LMX=2 CONF=1 2 3 4 IDXDN=1 2 2
ATOM=E3 Z= 0 R=2.55324887 LMX=2 CONF=1 2 3 4 IDXDN=1 2 2
ATOM=E4 Z= 0 R=2.50303806 LMX=2 CONF=1 2 3 4 IDXDN=1 2 2
SITE ATOM=Bi POS=-0.00000000 0.00000000 0.63623416
ATOM=Bi POS= 0.00000000 -0.00000000 -0.63623416
ATOM=Bi1 POS= 0.28867513 -0.50000000 1.52119106
ATOM=Bi1 POS=-0.28867513 0.50000000 -1.52119106
ATOM=Bi2 POS=-0.28867513 0.50000000 2.45005999
ATOM=Bi2 POS= 0.28867513 -0.50000000 -2.45005999
ATOM=Se POS= 0.28867513 -0.50000000 0.27376010
ATOM=Se POS=-0.28867513 0.50000000 -0.27376010
ATOM=Se1 POS=-0.28867513 0.50000000 1.08871210
ATOM=Se1 POS= 0.28867513 -0.50000000 -1.08871210
ATOM=Se2 POS=-0.00000000 0.00000000 1.89876639
ATOM=Se2 POS= 0.00000000 -0.00000000 -1.89876639
ATOM=E POS= 0.00000000 0.00000000 0.00000000
ATOM=E1 POS= 0.28867513 -0.50000000 2.16480248
ATOM=E1 POS=-0.28867513 0.50000000 -2.16480248
ATOM=E2 POS=-0.28867513 0.50000000 1.76821182
ATOM=E2 POS= 0.28867513 -0.50000000 -1.76821182
ATOM=E3 POS= 0.28867513 -0.50000000 -0.39601106
ATOM=E3 POS=-0.28867513 0.50000000 0.39601106
ATOM=E4 POS= 0.28867513 -0.50000000 0.86244340
ATOM=E4 POS=-0.28867513 0.50000000 -0.86244340
SCALE SCLWSR=T OMMAX1=.16 .18 .20 OMMAX2=.40 .45 .50
STR KAPPA2=0 RMAXS=3.8 NDIMIN=0 NOCALC=F IALPHA=0
DOWATS=F DELTR=.1 LMAXW=8
ATOM=Bi SIGMA=.7 .7 .7 .7
ATOM=Bi1 SIGMA=.7 .7 .7 .7
ATOM=Bi2 SIGMA=.7 .7 .7 .7
ATOM=Se SIGMA=.7 .7 .7
ATOM=Se1 SIGMA=.7 .7 .7
ATOM=Se2 SIGMA=.7 .7 .7
ATOM=E SIGMA=.7 .7 .7
ATOM=E1 SIGMA=.7 .7 .7
ATOM=E2 SIGMA=.7 .7 .7
ATOM=E3 SIGMA=.7 .7 .7
ATOM=E4 SIGMA=.7 .7 .7
START NIT=30 BROY=T WC=-1 NMIX=1 BETA=.2
FREE=F CNVG=.00001 CNVGET=.00001 BEGMOM=T CNTROL=T
EFERMI=-.17222868 VMTZ=-.57147672
ATOM=Bi P=6.93487951 6.72254786 6.16463116 5.11701994
Q=1.82718827 -.04931612 0.07328412
1.74068623 0.03016686 0.05226715
0.26580965 -.00000002 0.02267585
0.09390066 0.00000000 0.00836296
enu =-0.92348170 -0.43201071 -0.47631956 -0.50619018
c =-1.15494112 -0.23761072 1.33922976 2.01482912
sqrdel=-0.25500481 0.30957036 -0.47141859 -0.46982014
p = 0.64143706 0.17112644 0.05334215 0.02538950
gamma = 0.41924330 0.13119663 0.11383891 0.07849211
ATOM=Bi1 P=6.93918588 6.73059742 6.16956355 5.11825885
Q=1.85185601 -.06577388 0.08064565
1.89560108 0.03515467 0.06720441
0.31502621 -.00000001 0.02666083
0.10308208 -.00000000 0.00858345
enu =-0.95080004 -0.46260793 -0.48975398 -0.52060654
c =-1.18247412 -0.28263071 1.23143211 1.93185047
sqrdel=-0.25220414 0.31029410 -0.47448947 -0.48616786
p = 0.70971593 0.18621648 0.05155150 0.02639062
gamma = 0.42206264 0.13517037 0.11921115 0.08570522
ATOM=Bi2 P=6.92843612 6.79281570 6.16781803 5.12012530
Q=1.82415206 -.07666652 0.05171928
2.49098615 0.06900468 0.07667670
0.18039945 -.00000000 0.01536816
0.05816980 -.00000000 0.00500822
enu =-0.92312480 -0.35700669 -0.48794289 -0.48423233
c =-1.13650242 -0.25217144 1.26796943 1.94925754
sqrdel=-0.25485047 0.31245429 -0.48313017 -0.48945207
p = 0.67564883 0.19817793 0.05734651 0.02604170
gamma = 0.42499169 0.13205886 0.12213839 0.08651300
ATOM=Se P=4.92409713 4.84526213 4.17616555
Q=1.79065454 -.06730960 0.03365140
3.67669388 0.06428487 0.06481549
0.09247234 0.00000000 0.00787628
enu =-1.06673163 -0.36563437 -0.54327142
c =-1.26530490 -0.35238764 1.25938875
sqrdel=-0.24017836 0.24602528 -0.34562428
p = 0.63700476 0.29697376 0.02945346
gamma = 0.37065006 0.07663654 0.05796966
ATOM=Se1 P=4.93854014 4.85179854 4.17123165
Q=1.89546665 -.05935747 0.03140670
4.24611663 0.06294479 0.09332129
0.19567334 0.00000000 0.01611960
enu =-1.10522694 -0.41528293 -0.54855288
c =-1.24329336 -0.41443774 0.97385448
sqrdel=-0.19856856 0.24384616 -0.40828545
p = 1.41522031 0.59136584 0.04285815
gamma = 0.40413874 0.09694338 0.09783477
ATOM=Se2 P=4.92859053 4.84517024 4.18009405
Q=1.81593599 -.07973210 0.04007859
3.75107948 0.06506326 0.07642981
0.11410661 -.00000000 0.00985689
enu =-1.08912595 -0.39806016 -0.54022833
c =-1.28741435 -0.38507598 1.19104985
sqrdel=-0.23666142 0.24615337 -0.35033318
p = 0.69736501 0.31857329 0.03146908
gamma = 0.37323671 0.07874575 0.06101542
ATOM=E P=1.37047979 2.20911056 3.13968972
Q=0.22488644 0.00583726 0.01964432
0.23572885 -.00000000 0.02406589
0.11106067 -.00000000 0.00981690
enu =-.52049118 -.57477406 -.50705079
c =0.07830013 1.21961666 2.90243906
sqrdel=0.38337732 0.36307090 0.34350210
p =0.06321194 0.01763999 0.00709704
gamma =0.37913695 0.08395413 0.03600814
ATOM=E1 P=1.38755831 2.21665439 3.14269656
Q=0.25662333 0.00593477 0.01702890
0.27353709 -.00000000 0.02602520
0.12618782 -.00000000 0.01077694
enu =-.52286580 -.56354666 -.49429021
c =0.03269318 1.14435304 2.78807885
sqrdel=0.38111492 0.36378281 0.34769093
p =0.06744349 0.01883724 0.00753443
gamma =0.38222087 0.08621264 0.03773187
ATOM=E2 P=1.39800781 2.22048146 3.14319232
Q=0.25496441 0.00845801 0.01645759
0.25193129 -.00000000 0.02477783
0.11030477 -.00000000 0.00938650
enu =-.55445183 -.59088247 -.52655142
c =0.04181063 1.28698565 3.13295480
sqrdel=0.38970053 0.35195512 0.31851462
p =0.05596789 0.01540596 0.00606388
gamma =0.36021326 0.07244198 0.02833097
ATOM=E3 P=1.40483470 2.22188573 3.14365398
Q=0.25867831 0.00529257 0.01904019
0.25799475 -.00000000 0.02623848
0.11117124 -.00000000 0.00956000
enu =-.53204812 -.57263031 -.51004041
c =0.04271685 1.26959730 3.08904376
sqrdel=0.38803908 0.35302041 0.32175849
p =0.05822460 0.01591167 0.00625331
gamma =0.36244636 0.07393741 0.02932796
ATOM=E4 P=1.40488187 2.22382854 3.14464688
Q=0.24217761 0.00731692 0.01458775
0.24060233 0.00000000 0.02306162
0.10493197 -.00000000 0.00849896
enu =-.55786031 -.58515954 -.51258693
c =0.03797662 1.31352339 3.20505260
sqrdel=0.39110559 0.34874920 0.31170542
p =0.05429362 0.01489339 0.00584134
gamma =0.35517591 0.06956037 0.02651414
CHARGE LMTODAT=T ELF=F ADDCOR=F SPINDENS=F CHARWIN=F EMIN=-2 EMAX=2
UNOCCUP=F
PLOT ORIGIN=0 0 0
R1=1.00000000 0.00000000 0.00000000 NDELR1= 6
R2=-.50000000 0.86602540 0.00000000 NDELR2= 6
R3=0.00000000 0.00000000 5.34158491 NDELR3=36
FORMAT=1
BZ NKABC=24 24 8 TETRA=T METAL=T TOL=.000001
N=0 W=.005 RANGE=5 NPTS=1001
EWALD NKDMX=250 AS=2 TOL=.000001
RHOFIT FIT=F KAPPA2=0 RMAXS=3.5 OUTPUT=5
ATOM=Bi LMXRHO=3 SIGMA=.7 .7 .7 .7
ATOM=Bi1 LMXRHO=3 SIGMA=.7 .7 .7 .7
ATOM=Bi2 LMXRHO=3 SIGMA=.7 .7 .7 .7
ATOM=Se LMXRHO=2 SIGMA=.7 .7 .7
ATOM=Se1 LMXRHO=2 SIGMA=.7 .7 .7
ATOM=Se2 LMXRHO=2 SIGMA=.7 .7 .7
ATOM=E LMXRHO=2 SIGMA=.7 .7 .7
ATOM=E1 LMXRHO=2 SIGMA=.7 .7 .7
ATOM=E2 LMXRHO=2 SIGMA=.7 .7 .7
ATOM=E3 LMXRHO=2 SIGMA=.7 .7 .7
ATOM=E4 LMXRHO=2 SIGMA=.7 .7 .7
SCELL PLAT=1.00000000 0.00000000 0.00000000
-.50000000 0.86602540 0.00000000
0.00000000 0.00000000 5.34158491 EQUIV=T
HARTREE BEGATOM=T LT1=2 LT2=2 LT3=2
DOS NOPTS=801 EMIN=-1.3 EMAX=.8
SYML NQ=30 Q1=0.000000 0.000000 0.000000 LAB1=G
Q2=-.333333 0.577350 0.000000 LAB2=K
NQ=15 Q1=-.333333 0.577350 0.000000 LAB1=K
Q2=0.000000 0.577350 0.000000 LAB2=M
NQ=25 Q1=0.000000 0.577350 0.000000 LAB1=M
Q2=0.000000 0.000000 0.000000 LAB2=G
NQ= 5 Q1=0.000000 0.000000 0.000000 LAB1=G
Q2=0.000000 0.000000 0.093605 LAB2=A
NQ=25 Q1=0.000000 0.000000 0.093605 LAB1=A
Q2=0.000000 0.577350 0.093605 LAB2=L
NQ=15 Q1=0.000000 0.577350 0.093605 LAB1=L
Q2=-.333333 0.577350 0.093605 LAB2=H
NQ=30 Q1=-.333333 0.577350 0.093605 LAB1=H
Q2=0.000000 0.000000 0.093605 LAB2=A
FINDES RMINES=.9 RMAXES=4 NRXYZ= 48 48 144
COHP ONLY_H=F f(N(E))=F WGAUSS=5
CLASS1=1 CLASS2=1 DIMIN=.5 DIMAX=7.5
CLASS1=2 CLASS2=2 DIMIN=.5 DIMAX=7.5
CLASS1=3 CLASS2=3 DIMIN=.5 DIMAX=7.5
CLASS1=4 CLASS2=4 DIMIN=.5 DIMAX=7.5
CLASS1=5 CLASS2=5 DIMIN=.5 DIMAX=7.5
CLASS1=1 CLASS2=4 DIMIN=.5 DIMAX=7.5
CLASS1=1 CLASS2=5 DIMIN=.5 DIMAX=7.5
CLASS1=1 CLASS2=6 DIMIN=.5 DIMAX=7.5
CLASS1=2 CLASS2=4 DIMIN=.5 DIMAX=7.5
CLASS1=2 CLASS2=5 DIMIN=.5 DIMAX=7.5
CLASS1=2 CLASS2=6 DIMIN=.5 DIMAX=7.5
CLASS1=3 CLASS2=4 DIMIN=.5 DIMAX=7.5
CLASS1=3 CLASS2=5 DIMIN=.5 DIMAX=7.5
CLASS1=3 CLASS2=6 DIMIN=.5 DIMAX=7.5