orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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An error in repeating the example of "ice-Ih-adv" #16

Closed Jiang-Lu-CAS closed 5 years ago

Jiang-Lu-CAS commented 5 years ago

Dear professor, I've repeated the example of "ice-Ih-adv" , but I found there are a lot of structures in the "ice-Ih-cfgs-final" file. However, in your tutorial, it writes

"The process gives only 9 structures which obey both conditions, and which may be found in the ice-Ih-cfgs-final/ directory. "

 I assume that the "**Checking H-H distance**" process do not works well here. If so, I would love to hear your kind suggestion with these problems. 
 It should be mentioned that I added two lines in your **df_cfg.bash**, which I renamed **t2.bash**.
module load node/11.1.0
export PRG_GULP=/public1/soft/node/11.1.0/bin/gulp

All the materials are in the attachments. Thanks for your kind attention and look forward your reply. Best regards, Jiang Lu

ice-Ih-adv.zip

orex commented 5 years ago

Please, send me the g.out file generated by the script.

Jiang-Lu-CAS commented 5 years ago
      Please, send me the g.out file generated by the script.

Is it the g.out in the "ice-Ih-cfgs-l1" file? It writes as follows:

[16:15:04] Local gulp not found in ~/public/supercell/supercell-master/data/examples/ice-Ih-adv/ice-Ih-cfgs-l1/ice-Ih-l1_i0328_w2/gulp [16:15:04] Try running: npm install gulp

Is it means that the gulp is ineffective in the calculation? If so, which part should I change?

ice-Ih-l1_i0001_w2.zip

orex commented 5 years ago

Dear Jiang-Lu-CAS, It looks that you use a wrong gulp program. Please, check again my tutorial. There you can find a description and proper link to GULP program. The program you are using now related not to material science, but Javascript testing framework.

Jiang-Lu-CAS commented 5 years ago
      Dear Jiang-Lu-CAS,

It looks that you use a wrong gulp program. Please, check again my tutorial. There you can find a description and proper link to GULP program. The program you are using now related not to material science, but Javascript testing framework.

Sorry, I will try again. Thank you so much.