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- 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 2025-11-27T00:37:09 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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发表于 Post on 2025-11-27 11:11:28
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