| 查看: 1875 | 回复: 2 | ||
小虫子爱喝水新虫 (小有名气)
|
[求助]
Pysoc 计算中出现forrtl: severe (59):unknown，然后无法得到SOC数据
|
|
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 |
回复此楼» 猜你喜欢
求标准粉末衍射卡号 ICDD 01-076-1802
已经有0人回复
-
新西兰Robinson研究所招收全奖PhD
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有235人回复
-
石墨烯转移--二氧化硅衬底石墨烯
已经有0人回复
-
笼目材料中量子自旋液体基态的证据
已经有0人回复
-
数学教学论硕士可以读数学物理博士吗？
已经有0人回复
-
德国亥姆霍兹Hereon中心汉堡分部招镁合金腐蚀裂变SCC课题方向2026公派博士生
已经有4人回复
-
澳门大学 应用物理及材料工程研究院 潘晖教授课题组诚招博士后
已经有11人回复
-
求助NH4V4O10晶体的CIF文件
已经有0人回复
-
英国全奖博士招聘-深度学习与量子物理
已经有0人回复
-
间接带隙半导体有效质量求助
已经有0人回复
小虫子爱喝水
新虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 95.8
- 散金: 35
- 帖子: 141
- 在线: 14.2小时
- 虫号: 4212568
- 注册: 2015-11-11
- 专业: 有机分子功能材料化学
2楼2018-09-22 15:59:37
3楼2023-09-19 10:44:46