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