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小虫子爱喝水新虫 (小有名气)
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[求助]
Pysoc 计算中出现forrtl: severe (59):unknown，然后无法得到SOC数据
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我只会皮毛的计算pysoc，所以运行pysoc之后出现了下面一堆堆unknown，然后输出结果只有ene_out.dat, 没有正确的soc_out.dat, 希望大家能帮帮我，非常感谢！ QM_code gauss_tddft open file gaussian.log [[1, 2.4119], [2, 3.5532], [3, 3.7052], [4, 3.8384], [6, 4.1613]] 5 4.0519 ['ANG', 'Zeff', 'DIP'] ao_basis [['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['SP', 4], ['SP', 4], ['SP', 4], ['D', 6], ['S', 1], ['S', 1], ['S', 1]] n_basis 306 hello1 hello2 open file gaussian.rwf MOA_coeffs 524R /bin/sh: /usr/users/g09/bsd/g09.profile: No such file or directory /bin/sh: /usr/users/g09/rwfdump: No such file or directory AO_overlap 514R /bin/sh: /usr/users/g09/bsd/g09.profile: No such file or directory /bin/sh: /usr/users/g09/rwfdump: No such file or directory XY_coeffs 635R /bin/sh: /usr/users/g09/bsd/g09.profile: No such file or directory /bin/sh: /usr/users/g09/rwfdump: No such file or directory MOB_coeffs 526R /bin/sh: /usr/users/g09/bsd/g09.profile: No such file or directory /bin/sh: /usr/users/g09/rwfdump: No such file or directory MO_energy 522R /bin/sh: /usr/users/g09/bsd/g09.profile: No such file or directory /bin/sh: /usr/users/g09/rwfdump: No such file or directory e_s [4.0519, 4.2421, 4.4352, 4.5511] e_t [2.4119, 3.5532, 3.7052, 3.8384] total order for the roots: [5, 7, 8, 9, 1, 2, 3, 4] 1 42280 23920 66200 [4.0519, 4.2421, 4.4352, 4.5511] [5, 7, 8, 9] [2.4119, 3.5532, 3.7052, 3.8384] [1, 2, 3, 4] [306, 36, 255] /THFS/home/AR/software/pysoc-master/molsoc/molsoc_modified/molsoc0.1/bin/molsoc0.1.exe: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by /THFS/home/AR/software/pysoc-master/molsoc/molsoc_modified/molsoc0.1/bin/molsoc0.1.exe) len(soint) 16225 input 2.41190000000000 3.55320000000000 3.70520000000000 3.83840000000000 root_s 1 2 3 4 5 7 8 9 root_t 1 2 3 4 1 2 3 4 forrtl: severe (59): list-directed I/O syntax error, unit 172, file /THFS/home/AR/software/pysoc-master/pysoc/examples/ch2o_gaussian/soc_ao.dat Image PC Routine Line Source soc_td 000000000043339A Unknown Unknown Unknown soc_td 0000000000430F97 Unknown Unknown Unknown soc_td 0000000000407B35 Unknown Unknown Unknown soc_td 0000000000402EAC Unknown Unknown Unknown soc_td 0000000000402BF6 Unknown Unknown Unknown libc.so.6 0000003CBC61ED1D Unknown Unknown Unknown soc_td 0000000000402AE9 Unknown Unknown Unknownforrtl: severe (59): list-directed I/O syntax error, unit 172, file /THFS/home/AR/software/pysoc-master/pysoc/examples/ch2o_gaussian/soc_ao.dat |
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小虫子爱喝水
新虫 (小有名气)
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2楼2018-09-22 15:59:37
3楼2023-09-19 10:44:46