[Pw_forum] How to run and plot DOS in qe-6.1
mhegde at uwaterloo.ca
Mon Oct 9 18:33:01 CEST 2017
looks like you have not provided the PATH in bash file. do something like
On Mon, Oct 9, 2017 at 4:32 AM, Sudha Priyanka <sudhapriyanga24 at gmail.com>
> Dear experts
> I am beginner in using this Quantum Espresso software and I need to
> clarify my doubt regarding the same. I have installed QE-6.1 in ubuntu
> 16.04 LTS.I have installed QE in Laptop and I have checked the proper
> installation by running the example files and successfully got the results.
> But when I am trying to run for my own input, I got the error "bash: pw.x:
> no input files in the directory". Please tell me how to solve this.
> Right now I am doing calculations by coping pw.x from PW path and paste it
> in the concerned directory and then I am running all the calculation.
> When I am trying to calculate DOS for Ni, I got the following error while
> running ni.dos.in. (I have enclosed my input files herein)
> I am using the following command to run scf, nscf and dos
> For scf: ./pw.x <ni.scf.in >ni.scf.out
> For nscf: ./pw.x <ni.nscf.in >ni.nscf.out
> For dos: ./dos.x <ni.dos.in >ni.dos.out (Error: Error in routine dos (1):
> reading dos namelist)
> Am I running correct or not?
> For dos:./pw.x <ni.dos.in >ni.dos.out (Error in routine read_namelists
> bad line in namelist &control: "" (error could be in the previous
> For dos: ./pp.x <ni.dos.in >ni.dos.out (Error in routine postproc (1):
> reading inputpp namelist)
> Which one is correct: ./dos.x <ni.dos.in >ni.dos.out (or)
> ./pw.x <ni.dos.in >ni.dos.out (or)
> ./pp.x <ni.dos.in >ni.dos.out?
> Please help me to fix these errors and help me to plot dos..
> Sudha Priyanka
> Pw_forum mailing list
> Pw_forum at pwscf.org
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