Activity for Rabeet
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Rabeet posted a comment on discussion Help
Hi Amir, Thanks for responding. I could not succeed with coddatabasecode None. But your idea helped to figure out the problem. I am able to generate the input file by adding "database_codeICSD None" or by adding any string given within "database_code' at https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idatabase_code_.html I am wondering why the cif downloaded from material project missing this string. Thanks. Rabeet
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Hi Amir, Thanks for responding. I could not succeed with coddatabasecode None. But your idea helped to figure out the problem. I am able to generate the input file by adding "database_codeICSD None" or by adding any string given within "database_code' at https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idatabase_code_.html I am wondering why the cif downloaded from material project missing this string. Thanks. Rabeet
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Hi Amir, Thanks for responding. I could not succeed with coddatabasecode None. But your idea helped to figure out the problem. I am able to generate the input file by adding "database_codeICSD None" or by adding any string given within "database_code' at https://www.iucr.org/__data/iucr/cifdic_html/1/cif_core.dic/Idatabase_code_.html Thanks. Rabeet
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Dear Users, I have been using cif2cell to generate the input files for quantum espresso and vasp. I usually download the cif files from material project. But recently I am facing problem to generate the input files from the cifs downloaded from material project. I tried to different operating systems. On ubuntu I am getting error cif2cell -p vasp mp-22905_LiCl.cif Traceback (most recent call last): File "/home/rabeet/.local/bin/cif2cell", line 4, in <module> import('pkg_resources').run_script('cif2cell==2.0.0a1',...
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