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
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