GENERAL INFO
Title:
/FASnI3/pseudo-cubic/PBEsol SOC
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/68389
Program:
vasp 5.4.4
Author:
Echeverria, Carlos
Formula:
CH5I3N2Sn
Calculation type:
Single point
Functional:
PBEsol
Shell type:
Closed shell (ISPIN 1)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.04
ISMEAR:
0
LDIPOL:
F
IDIPOL:
0
NELECT:
54.0000
ENCUT:
500.00
EDIFF:
0.1E-05
POTIM:
0.5000
ATOM INFO
Atomic coordinates [Å]
Cell parameters:
a = 6.113044628734711
b = 6.113752659046709
c = 6.300660037748429
α = 90.0
β = 90.0
γ = 89.02
Nuclei charge
Sn
14.000
I
7.000
C
4.000
N
5.000
H
1.000
Coordinate type :
Both
Cartesian
Fractional
0
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
JOB
|
Gibbs energy:
-58.52478713
eV
E0:
-58.52472005
eV
E-fermi:
3.1601
eV
Eigenvalues
Spin alpha
Kpoint
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
DOS
Atom selection
Description
Line
Spin
Up
Down
Both
Orbital selection
Select all
Deselect all
s
Select p
Deselect p
py
pz
px
Select d
Deselect d
dxy
dyz
dz2
dxz
dx2
Select f
Deselect f
f1
f2
f3
f4
f5
f6
f7
Add new line
Remove line
Plot graphic
Wrong parameters
Magnetization
Images :
00
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
Load
Image 00
Report data
This HTML file
