[Pw_forum] How to run and plot DOS in qe-6.1

[Ubaid Mohd]

Choose &DOS instead of &inputpp in your dos input.

On 10-Oct-2017 1:38 PM, "Sudha Priyanka" <sudhapriyanga24 at gmail.com> wrote:

> Dear Manu
>    Thank you for your suggestion. I tried and its work. Now I am trying to
> plot dos and band in qe-6.1, while running dos and pdos I got the following
> error
>
>      Program DOS v.6.1 (svn rev. 13369) starts on 10Oct2017 at 12:38: 5
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote
>
>      Serial version
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>      Error in routine dos (1):
>      reading dos namelist
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>
> The program stopped automatically.
> How to fix this.
> Herein I have attached the inputs and commands that I have given.
>
> Regards
> Sudha
>
> On Mon, Oct 9, 2017 at 9:33 AM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
>
>> looks like you have not provided the PATH in bash file. do something like
>> this
>>
>> export PATH=$PATH:/complete_path_to_espresso-6.1*/bin/
>>
>>
>>
>> On Mon, Oct 9, 2017 at 4:32 AM, Sudha Priyanka <sudhapriyanga24 at gmail.com
>> > wrote:
>>
>>> 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
>>> (1):
>>>       bad line in namelist &control: "" (error could be in the previous
>>> line))
>>> 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..
>>>
>>> Regards
>>> Sudha Priyanka
>>>
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>>>
>>
>>
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>
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