[QE-users] Error with pw2gw.x

Mon Jul 13 20:57:46 CEST 2020

Which routine? pw2gw.x ? input documentation is here:
PP/Doc/INPUT_pw2bgw.def

Paolo

On Mon, Jul 13, 2020 at 8:16 PM Shivesh Sivakumar <
shiveshsivakumar at gmail.com> wrote:

> 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
>>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
>>> )
>>> users mailing list users at lists.quantum-espresso.org
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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)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-- 
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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