Hi Paolo
Thank-you very much for your response. This is resource I've been using for what flags there are for input to pw2bgw - could the flags you mentioned be added there, please, then I can systematically test them: https://www.quantum-espresso.org/Doc/INPUT_pw2bgw.html With thanks Ian ________________________________ From: Paolo Giannozzi <[email protected]> Sent: 23 January 2026 14:25:38 To: Quantum ESPRESSO users Forum; Ian Shuttleworth Subject: Re: [QE-users] pw2bgw - Hubbard U not valid? There are flags related to DFT+U in the input of pw2bgw: vhub_flag, vhub_file, vhub_diag_nmin, vhub_diag_nmax, vhub_offdiag_nmin, vhub_offdiag_nmax Maybe you need to activate one (or more) of those flags? Paolo On 1/22/26 23:23, Ian Shuttleworth wrote: > Dear users > > I am using QE to prepare files for Berkeley GW > > I am attaching my test files using the same layout distributed in the > 'silicon' example in the following set (under the 'DFT' folder): > > https://github.com/BerkeleyGW/BerkeleyGW-examples <https://github.com/ > BerkeleyGW/BerkeleyGW-examples> > > My input files for the first to stages are in the following link - > briefly, if I *remove *the following 'Hubbard U' lines from the 'in' > files (the scf and bands calculations performed by pw.x) the pw2bgw > calculation successfully converges: > HUBBARD {atomic} > U Ti-3d 4.50 > > > If I leave the lines in, I get the following error message when running > pw2bgw: > stopping ... > Error in routine davcio (13): > error writing file "/dss/dsshome1/06/go54mir2/ti_o2/trial_1/02wfn/./ > test.hub2" > > > > Can Hubbard U calculations be processed by pw2bgw and if not, is there a > fix / workaround? > > My input files are here > > https://drive.google.com/file/d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view? > usp=sharing <https://drive.google.com/file/ > d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view?usp=sharing> > > With thanks > > Ian Shuttleworth > > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX > (www.max-centre.eu<http://www.max-centre.eu>) > 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 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
