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标题:
采用BSSE计算吸附能时一直卡着不动
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作者Author:
ES202
时间:
2025-11-27 11:11
标题:
采用BSSE计算吸附能时一直卡着不动
- BSSE CALCULATION FRAGMENT CONF:
11
FRAGMENT SUBCONF:
10
-
- CHARGE =
0
MULTIPLICITY =
1
-
- -
- ATOM INDEX ATOM NAME -
- ---------- --------- -
-
1
Zn -
-
2
Zn -
-
3
Zn -
-
4
Zn -
-
5
Zn -
-
6
Zn -
-
7
Zn -
-
8
Zn -
-
9
Zn -
-
10
Zn -
-
11
Zn -
-
12
Zn -
-
13
Zn -
-
14
Zn -
-
15
Zn -
-
16
Zn -
-
17
Zn -
-
18
Zn -
-
19
Zn -
-
20
Zn -
-
21
Zn -
-
22
Zn -
-
23
Zn -
-
24
Zn -
-
25
Zn -
-
26
Zn -
-
27
Zn -
-
28
Zn -
-
29
Zn -
-
30
Zn -
-
31
Zn -
-
32
Zn -
-
33
Zn -
-
34
Zn -
-
35
Zn -
-
36
Zn -
-
37
Zn -
-
38
Zn -
-
39
Zn -
-
40
Zn -
-
41
Zn -
-
42
Zn -
-
43
Zn -
-
44
Zn -
-
45
Zn -
-
46
Zn -
-
47
Zn -
-
48
Zn -
-
49
Zn -
-
50
Zn -
-
51
Zn -
-
52
Zn -
-
53
Zn -
-
54
Zn -
-
55
Zn -
-
56
Zn -
-
57
Zn -
-
58
Zn -
-
59
Zn -
-
60
Zn -
-
61
Zn -
-
62
Zn -
-
63
Zn -
-
64
Zn -
-
65
Zn -
-
66
Zn -
-
67
Zn -
-
68
Zn -
-
69
Zn -
-
70
Zn -
-
71
Zn -
-
72
Zn -
-
73
Zn -
-
74
Zn -
-
75
Zn -
-
76
Zn -
-
77
Zn -
-
78
Zn -
-
79
Zn -
-
80
Zn -
-
81
Zn -
-
82
Zn -
-
83
Zn -
-
84
Zn -
-
85
Zn -
-
86
Zn -
-
87
Zn -
-
88
Zn -
-
89
Zn -
-
90
Zn -
-
91
Zn -
-
92
Zn -
-
93
Zn -
-
94
Zn -
-
95
Zn -
-
96
Zn -
-
97
Zn -
-
98
Zn -
-
99
Zn -
-
100
Zn -
-
101
Zn -
-
102
Zn -
-
103
Zn -
-
104
Zn -
-
105
Zn -
-
106
Zn -
-
107
Zn -
-
108
Zn -
-
109
Zn -
-
110
Zn -
-
111
Zn -
-
112
Zn -
-
113
Zn -
-
114
Zn -
-
115
Zn -
-
116
Zn -
-
117
Zn -
-
118
Zn -
-
119
Zn -
-
120
Zn -
-
121
Zn -
-
122
Zn -
-
123
Zn -
-
124
Zn -
-
125
Zn -
-
126
Zn -
-
127
Zn -
-
128
Zn -
-
129
Zn -
-
130
Zn -
-
131
Zn -
-
132
Zn -
-
133
Zn -
-
134
Zn -
-
135
Zn -
-
136
Zn -
-
137
Zn -
-
138
Zn -
-
139
Zn -
-
140
Zn -
-
141
Zn -
-
142
Zn -
-
143
Zn -
-
144
Zn -
-
145
C_ghost -
-
146
C_ghost -
-
147
C_ghost -
-
148
C_ghost -
-
149
C_ghost -
-
150
C_ghost -
-
151
H_ghost -
-
152
H_ghost -
-
153
H_ghost -
-
154
C_ghost -
-
155
O_ghost -
-
156
O_ghost -
-
157
O_ghost -
-
158
H_ghost -
-
159
S_ghost -
-
160
O_ghost -
-
161
O_ghost -
-
162
O_ghost -
-------------------------------------------------------------------------------
*** WARNING
in
cryssym.F:
165
:: Symmetry library SPGLIB not available ***
*******************************************************************************
*******************************************************************************
** **
**
##### ## ## **
**
## ## ## ## ## **
**
## ## ## ###### **
**
## ## ## ## ## ##### ## ## #### ## ##### ##### **
**
## ## ## ## ## ## ## ## ## ## ## ## ## ## **
**
## ## ## ## ## ## ## #### ### ## ###### ###### **
**
## ### ## ## ## ## ## ## ## ## ## ## **
**
####### ##### ## ##### ## ## #### ## ##### ## **
**
## ## **
** **
** ...
make
the atoms dance **
** **
** Copyright (C) by CP2K developers group (
2000
-
2024
) **
** J. Chem. Phys.
152
,
194103
(
2020
) **
** **
*******************************************************************************
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds:
5
- Atoms:
162
- Shell sets:
162
- Shells:
1090
- Primitive Cartesian functions:
953
- Cartesian basis functions:
4536
- Spherical basis functions:
3802
Maximum angular momentum of the orbital basis functions:
3
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf:
128
max_scf_history:
0
max_diis:
4
--------------------------------------------------------
eps_scf:
1.00E-06
eps_scf_history:
0.00E+00
eps_diis:
1.00E-01
eps_eigval:
1.00E-05
--------------------------------------------------------
level_shift [a.u.]:
0.000000
added MOs
81
0
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing
in
g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]:
300.0
Electronic temperature [a.u.]:
9.50E-04
Accuracy threshold:
1.00E-10
--------------------------------------------------------
No outer SCF
srun: Job step aborted: Waiting up to
32
seconds
for
job step to finish.
slurmstepd-qhcn816: error: *** JOB
3586425
ON qhcn816 CANCELLED AT
2025
-
11
-
27
T00:
37
:
09
DUE TO TIME LIMIT ***
forrtl: error (
78
): process killed (SIGTERM)
在计算锌表面和吸附质离子的时候能量正常输出了，到第三步的时候一直到设置时间结束都没有新的信息更新。
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