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Unable to do NEGF calculaton on the tutorials
Date: 2018/01/18 19:29
Name: Prashant

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,
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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  <>

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 & "


" 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!

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