[Pw_forum] ELF plotting problem

[Prasenjit Ghosh]

If I remember correctly ELF works only with norm conserving
pseudopotentials.

Prasenjit

On 3 May 2017 at 20:13, Rita Maji <rita.maji at niser.ac.in> wrote:

> Dear Dr. Pablo,
> The problem is coming only for ELF (plot_num =8) calculation , I have also
> done plot_num=9 and others which are working properly .
> Also I have used same no. of cores for the calculations.
> The elf plot is coming like this, please see the attachment , which I am
> not able to understand .
>
> Thanks,
> Rita
>
> On Wed, May 3, 2017 at 7:15 PM, Pablo García Risueño <
> garcia.risueno at gmail.com> wrote:
>
>> Dear Rita
>>
>> By a coincidence, I had a very similar problem today (I use plot_num=7
>> instead of 8). Finally, everything went all right with the input file
>> below.
>>
>>
>> &INPUTPP
>>    filplot='wavefunction700.wfn',
>>    kband=700,
>>    outdir='./',
>>    plot_num=7,
>>    kpoint=1,
>>    lsign=.true.,
>>    spin_component=0,
>> /
>> &plot
>>    iflag=3,
>>    output_format=5
>>    fileout = 'Si35H36-band700.xsf'
>> /
>>
>> Please note that it is necessary that you run pw.x and pp.x with the same
>> number of cores, e.g. using:
>>
>>  mpirun -np 32 /QE_files/pw.x < scf.in
>>  mpirun -np 32 /QE_files/pp.x < wfcs.in
>>
>> I hope that this can help you. Best regards.
>>
>> 2017-05-02 19:45 GMT+02:00 Rita Maji <rita.maji at niser.ac.in>:
>>
>>> Hi All,
>>> There is some problem in ELF calculation . following is the input file,
>>> can anybody help me .
>>>
>>> &INPUTPP
>>>   outdir = './tmp'
>>>   prefix = 'nh3'
>>>   filplot = 'local'
>>>   plot_num = 8
>>> /
>>> &PLOT
>>>   iflag = 3
>>>   output_format = 5
>>>   fileout = 'diff.xsf'
>>> /
>>>
>>>
>>>
>>>
>>> Thanks,
>>> Rita
>>> NISER, BHUBANESWAR
>>> INDIA
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> --
>>
>> Dr. Pablo García Risueño
>>
>> Institut für Physikalische Chemie, Universität Hamburg, Grindelallee 117,
>> 20146 Hamburg
>>
>> Tel. +49 040 42 83 84 82 7
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
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>



-- 
PRASENJIT GHOSH,
IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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