Thank you, Paolo! Best, Shivesh
On Mon, Jul 13, 2020 at 11:57 AM Paolo Giannozzi <[email protected]> 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 < > [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 > > _______________________________________________ > 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
