GENERAL INFO
Title:
111-Pt-bulk
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/31070
Program:
vasp 5.4.4
Author:
Fako, Edvin
Formula:
Pt4
Calculation type:
Geometry optimization
Functional:
N/A
Shell type:
Closed shell (ISPIN 1)
Temperature:
0.0 K
Pressure:
N/A N/A
SETTINGS
SIGMA:
0.20
ISMEAR:
1
LDIPOL:
F
IDIPOL:
0
NELECT:
40.0000
ENCUT:
600.00
EDIFF:
0.1E-04
EDIFFG:
-.1E-01
POTIM:
0.2000
ATOM INFO
Atomic coordinates [Å]
Initial geometry
Cell parameters:
a = 3.97677
b = 3.97677
c = 3.97677
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt
10.000
Coordinate type :
Both
Cartesian
Fractional
4
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
Final geometry
Cell parameters:
a = 3.914090111000035
b = 3.9140890590000814
c = 3.914090805000052
α = 90.0
β = 90.0
γ = 90.0
Nuclei charge
Pt
10.000
Coordinate type :
Both
Cartesian
Fractional
4
Cartesian coordinates
Fractional coordinates
Pseudopotential
x
y
z
u
v
w
MOLECULAR INFO
Kpoint list
Scheme - Monkhorst-Pack
7
7
7
0
0
0
JOB
|
Gibbs energy:
-27.57491586
eV
E0:
-27.57177529
eV
dE:
0.00006128364
eV
E-fermi:
11.3845
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
Structure
Symmetry:
{
1
2
3
4
1
2
3
4
1
2
3
4
}
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