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 >
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