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Unable to do NEGF calculaton on the tutorials Date: 2018/01/18 19:29 Name: Prashant Hello, I am a new user to NEGF in OpenMX. I was trying to get handle with the tutorials provided in the OpenMX Ver 3.8. I could do the Lead calculation for Graphene. However, when I try to do the next step i.e. NEGF calculation, I get following error message, cannot open ./lead-grapheme.hks step 1. $ openmx -np 32 Lead-Graphene.dat (no problem here) step 2. $ openmx -np 32 NEGF-Graphene.dat (error) Can you please help me to resolve the error? Thanks and regards, Prashant

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Re: Unable to do NEGF calculaton on the tutorials ( No.1 ) Date: 2018/01/19 14:46 Name: Yung-Ting Lee  <ytlee@issp.u-tokyo.ac.jp> Dear Prashant, (1) After following your steps to run these two jobs, I find that the error message in the second step is " can not open ./lead-graphene.hks " in the NEGF-Graphene.out file. So, I copy lead-graphene.hks from Lead-Graphene folder to NEGF-Graphene folder. Then, I can perform this "NEGF-Graphene" job successfully. Just check the error message(s) in *.out file if you can't run jobs correctly. (2) The command I used for running OpenMX calculations is " openmx NEGF-Graphene.dat > NEGF-Graphene.out & " or " mpirun -np 4 openmx NEGF-Graphene.dat > NEGF-Graphene.out & " for your reference. Best regards, Yung-Ting Lee. Re: Unable to do NEGF calculaton on the tutorials ( No.2 ) Date: 2018/01/24 14:47 Name: Prashant Dear Yung, Thank you for the trick. It worked! Regards, Prashant

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