[QE-users] Error with pw2gw.x
Shivesh Sivakumar
shiveshsivakumar at gmail.com
Mon Jul 13 23:22:32 CEST 2020
Thank you, Paolo!
Best,
Shivesh
On Mon, Jul 13, 2020 at 11:57 AM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> 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
>>>> 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
>>>
>>> _______________________________________________
>>> 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
>
> _______________________________________________
> 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
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