[QE-users] Error with pw2gw.x

[Paolo Giannozzi]

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
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