[QE-users] Error with pw2gw.x

[Shivesh Sivakumar]

Dear Paolo,

Thank you very much for the answer. I was able to solve that issue. As a
sidenote, what does the routine take as the input? Does a QE wavefunction
generated by pp.x suffice as an input wavefunction?

Best,
Shivesh

On Mon, Jul 13, 2020 at 12:03 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> The code that produces data for BerkeleyGW is pw2bgw.x, not pw2gw.x
>
> On Sun, Jul 12, 2020 at 11:29 PM Shivesh Sivakumar <
> shiveshsivakumar at gmail.com> wrote:
>
>> Hello users,
>>
>> I posted this earlier regarding pw2gw.x and wasn't able to find a
>> solution. I would be glad if someone could suggest what I can potentially
>> do.
>>
>> I am trying to calculate the momentum matrix elements for my material
>> with HSE and HSE+U etc, which is not supported in QE. I already calculated
>> the matrix elements with PBE, but I want to see if the optical selection
>> rules change when the hybrid functional is turned on.
>>
>> I set out to do this with the help of BerkeleyGW- They outline a
>> relatively simple way that takes into account only the wavefunctions in the
>> inner product (i.e. the dipole matrix element). This 'finite difference'
>> method is mentioned in the BerkeleyGW manual ( on arxiv, equation 46).
>>
>> I tried porting my wavefunctions from QE to GW using pw2gw.x but I am
>> encountering some errors. Please bear with me while I outline the procedure
>> I used, and the doubts I have.
>>
>> 1) Use pp.x to save the wavefunction in a readable format. Here is my
>> pp.x input. To start with, I just want to calculate the matrix element
>> between the band edges at gamma point. The input below generates the
>> wavefunction at VBM GAMMA.
>>
>> &INPUTPP
>> prefix='CrPs4SCF'
>> outdir='./'
>> filplot='wfn'
>> plot_num=0
>> kpoint=1
>> kband=92
>> /
>>
>>
>> &PLOT
>> output_format=5
>> iflag=3
>> filepp='./plots'
>> fileout='./exportgcf'
>> /
>>
>> This seems to generate the wavefunction just fine. Did not encounter an
>> issue here.
>>
>> 2) To convert this wavefunction to a format that BGW can read, I used
>> pw2gw.x. Here's the input:
>>
>> &input_pw2bgw
>>    prefix = 'CrPs4SCF'
>>    outdir = './'
>>    real_or_complex = 2
>>    wfng_flag = .true.
>>    wfng_file = 'realwfnGW'
>>    wfng_kgrid = .false.
>>    wfng_nk1 = 4
>>    wfng_nk2 = 6
>>    wfng_nk3 = 1
>> /
>>
>> This seems to lead to an error :   Error in routine pw2gw (1):
>>  reading inputpp namelist.
>>
>> Would someone be able to tell me where I might have gone wrong? I am also
>> confused as to what input the pw2gw file reads - Is it the wavefunction
>> directly from my first step i.e. the output 'plots' from my pp.x
>> calculation? or should I copy paste the whole SCF directory that includes
>> the .xml file and charge density data?
>>
>> Best,
>> Shivesh Sivakumar
>> University of Washington-Seattle
>>
>> On Fri, Jul 10, 2020 at 6:37 PM Shivesh Sivakumar <
>> shiveshsivakumar at gmail.com> wrote:
>>
>>> Hello all,
>>>
>>> I am trying to calculate the momentum matrix elements for my material
>>> with HSE and HSE+U etc, which is not supported in QE. I already calculated
>>> the matrix elements with PBE, but I want to see if the optical selection
>>> rules change when the hybrid functional is turned on.
>>>
>>> I set out to do this with the help of BerkeleyGW- They outline a
>>> relatively simple way that takes into account only the wavefunctions in the
>>> inner product (i.e. the dipole matrix element). This 'finite difference'
>>> method is mentioned in the BerkeleyGW manual (
>>> https://arxiv.org/pdf/1111.4429.pdf, equation 46).
>>>
>>> I tried porting my wavefunctions from QE to GW using pw2gw.x but I am
>>> encountering some errors. Please bear with me while I outline the procedure
>>> I used, and the doubts I have.
>>>
>>> 1) Use pp.x to save the wavefunction in a readable format. Here is my
>>> pp.x input. To start with, I just want to calculate the matrix element
>>> between the band edges at gamma point. The input below generates the
>>> wavefunction at VBM GAMMA.
>>>
>>> &INPUTPP
>>> prefix='CrPs4SCF'
>>> outdir='./'
>>> filplot='wfn'
>>> plot_num=0
>>> kpoint=1
>>> kband=92
>>> /
>>>
>>>
>>> &PLOT
>>> output_format=5
>>> iflag=3
>>> filepp='./plots'
>>> fileout='./exportgcf'
>>> /
>>>
>>> This seems to generate the wavefunction just fine. Did not encounter an
>>> issue here.
>>>
>>> 2) To convert this wavefunction to a format that BGW can read, I used
>>> pw2gw.x. Here's the input:
>>>
>>> &input_pw2bgw
>>>    prefix = 'CrPs4SCF'
>>>    outdir = './'
>>>    real_or_complex = 2
>>>    wfng_flag = .true.
>>>    wfng_file = 'realwfnGW'
>>>    wfng_kgrid = .false.
>>>    wfng_nk1 = 4
>>>    wfng_nk2 = 6
>>>    wfng_nk3 = 1
>>> /
>>>
>>> This seems to lead to an error :   Error in routine pw2gw (1):
>>>  reading inputpp namelist.
>>>
>>> Would someone be able to tell me where I might have gone wrong? I am
>>> also confused as to what input the pw2gw file reads - Is it the
>>> wavefunction directly from my first step i.e. the output 'plots' from my
>>> pp.x calculation? or should I copy paste the whole SCF directory that
>>> includes the .xml file and charge density data?
>>>
>>> Best,
>>> Shivesh Sivakumar
>>> University of Washington-Seattle
>>>
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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> https://lists.quantum-espresso.org/mailman/listinfo/users
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