<div dir="ltr"><div>Which routine? pw2gw.x ? input documentation is here: PP/Doc/INPUT_pw2bgw.def</div><div><br></div><div>Paolo<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 13, 2020 at 8:16 PM Shivesh Sivakumar <<a href="mailto:shiveshsivakumar@gmail.com">shiveshsivakumar@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Paolo,<br><br>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? <br><br>Best,<div>Shivesh</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jul 13, 2020 at 12:03 AM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">The code that produces data for BerkeleyGW is pw2bgw.x, not pw2gw.x<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jul 12, 2020 at 11:29 PM Shivesh Sivakumar <<a href="mailto:shiveshsivakumar@gmail.com" target="_blank">shiveshsivakumar@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello users,<br><br>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.<br><br>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. <br><br>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).<br><br>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.<br><br>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. <br><br><div>&INPUTPP<br>prefix='CrPs4SCF'<br>outdir='./'<br>filplot='wfn'<br>plot_num=0<br>kpoint=1<br>kband=92<br>/<br><br><br>&PLOT<br>output_format=5<br>iflag=3<br>filepp='./plots'<br>fileout='./exportgcf'<br>/<br><br>This seems to generate the wavefunction just fine. Did not encounter an issue here.<br><br>2) To convert this wavefunction to a format that BGW can read, I used pw2gw.x. Here's the input: <br><br>&input_pw2bgw<br> prefix = 'CrPs4SCF'<br> outdir = './'<br> real_or_complex = 2<br> wfng_flag = .true.<br> wfng_file = 'realwfnGW'<br> wfng_kgrid = .false.<br> wfng_nk1 = 4<br> wfng_nk2 = 6<br> wfng_nk3 = 1<br>/<br><br>This seems to lead to an error : Error in routine pw2gw (1): reading inputpp namelist.<br><br>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?<br><br>Best,<br>Shivesh Sivakumar<br>University of Washington-Seattle</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Jul 10, 2020 at 6:37 PM Shivesh Sivakumar <<a href="mailto:shiveshsivakumar@gmail.com" target="_blank">shiveshsivakumar@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hello all,<br><br>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. <br><br>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 ( <a href="https://arxiv.org/pdf/1111.4429.pdf" target="_blank">https://arxiv.org/pdf/1111.4429.pdf</a>, equation 46).<br><br>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.<br><br>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. <br><br><div>&INPUTPP<br>prefix='CrPs4SCF'<br>outdir='./'<br>filplot='wfn'<br>plot_num=0<br>kpoint=1<br>kband=92<br>/<br><br><br>&PLOT<br>output_format=5<br>iflag=3<br>filepp='./plots'<br>fileout='./exportgcf'<br>/<br><br>This seems to generate the wavefunction just fine. Did not encounter an issue here.<br><br>2) To convert this wavefunction to a format that BGW can read, I used pw2gw.x. Here's the input: <br><br>&input_pw2bgw<br> prefix = 'CrPs4SCF'<br> outdir = './'<br> real_or_complex = 2<br> wfng_flag = .true.<br> wfng_file = 'realwfnGW'<br> wfng_kgrid = .false.<br> wfng_nk1 = 4<br> wfng_nk2 = 6<br> wfng_nk3 = 1<br>/<br><br>This seems to lead to an error : Error in routine pw2gw (1): reading inputpp namelist.<br><br>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?<br><br>Best,<br>Shivesh Sivakumar<br>University of Washington-Seattle</div></div>
</blockquote></div>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>