Are you using an old version of the Intel compiler? Some versions have a problem leading to a crash when an xml file with DFT+U information is read.
Paolo On Tue, Jan 4, 2022 at 7:53 AM deepti rajpoot <deeptirajpoo...@gmail.com> wrote: > Dear users, > I am facing issues in running NSCF and PDOS calculations using > Q.E.6.6/6.5. I am getting a segmentation fault in the error file. I am > trying to do a PDOS calculation for a large system (44 atoms) with a vacuum > (12 ang.) and Hubbard U value. SCF is running fine but then I am getting > the following error during NSF and PDOS (even the same k-points in NSCF as > SCF giving the same error). I would be grateful for your help on this > matter. I have checked other systems that are working fine with 6.6/6.5 so > please give me some hints for this system-related problem. > > > > Program PROJWFC v.6.6 starts on 4Jan2022 at 13:15:52 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); > URL http://www.quantum-espresso.org", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote > > Parallel version (MPI), running on 32 processors > > MPI processes distributed on 1 nodes > R & G space division: proc/nbgrp/npool/nimage = 32 > Fft bands division: nmany = 1 > > Reading xml data from directory: > > ./tmp/1%_AO_12_sur_scf.save/ > > > Thank you > > Yours Sincerely, > > Deepti Rajpoot > > Research Scholar > > Indian Institute of Science Education and Research Bhopal > > Bhopal, Madhya Pradesh, > > India > ᐧ > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > 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 Phone +39-0432-558216, fax +39-0432-558222
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