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标题: 求助 MS计算错误提示，计算突然终止 [打印本页]

作者
Author: ck15620956553 时间: 2020-4-7 12:54
标题: 求助 MS计算错误提示，计算突然终止
本帖最后由 ck15620956553 于 2020-4-7 14:45 编辑

计算过程中突然终止，交了好几次任务都是这样，不知道是什么原因

Fermi Energy  -0.242847 Ha    -6.608 eV -kTS_e= -0.0028697Ha
Checked out license feature: MS_dmol_site <v2011.090> [for Accelrys, Inc. for Demo Purposes Only] (10 copies)

Checked out license feature: MS_dsolid_site <v2011.090> [for Accelrys, Inc. for Demo Purposes Only] (10 copies)

APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)

DMol3.pl message: DMol3 job finished in 18 hr 16 min 47 sec.

INPUT文件
# Task parameters
Calculate                   lstqst
Opt_ts_cg_steps             20
Opt_ts_qst_cycles          5
Opt_ts_gradtol             1.0000e-002 A
Symmetry                   off
Max_memory                   2048
Scf_density_convergence    1.000000e-005
Scf_charge_mixing          2.000000e-001
Scf_diis                   6 pulay
Scf_iterations             150

# Electronic parameters
Spin_polarization          restricted
Charge                      0
Basis                      dnp
Pseudopotential             none
Functional                   pbe
Aux_density                octupole
Integration_grid             medium
Occupation                   thermal 0.0050
Cutoff_Global                5.0000 angstrom

# Kpoint definition file (intervals/offset):
Kpoints                      file    2 2 1 0.0000 0.0000 0.0000
A-O4-B-O1-DME-8MR-A-O4-B-O1-CH3-8MR.kpoints

# Calculated properties
Frequency_analysis          on

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