Oohps, that was a trivial mistake. Thank you, Paolo, for pointing it out! It worked fine as it should be.
Fabrizio On Fri, 3 May 2019 at 16:23, Paolo Giannozzi <[email protected]> wrote: > "lsym" is a logical variable, so lsym=.true., not lsym='true' > > Paolo > > On Fri, May 3, 2019 at 8:03 AM Fabrizio Cossu <[email protected]> > wrote: > >> Dear QE Users, >> I'm calculating the band structure of NbP, and I successfully run up to >> the 'nscf'. However, with bands.x I get the following error message (see >> also attachment): >> >> ******************************************************************* >> [...] >> MPI processes distributed on 3 nodes >> R & G space division: proc/nbgrp/npool/nimage = 84 >> >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine bands (64): >> reading bands namelist >> >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> >> stopping ... >> [...] >> ******************************************************************* >> I searched in the past discussions, but I have none of the errors pointed >> out therein. >> What's the cause of the present error? >> >> Here are the commands I used to call the executables and relative input >> files: >> ******************************************* >> module load QuantumESPRESSO/6.4-nsc1-intel-2018b-eb >> >> mpprun -n 84 pw.x -nk 4 -inp scf.in > scf.out 2>&1 >> mpprun -n 84 pw.x -nk 4 -inp nscf.in > nscf.out 2>&1 >> mpprun -n 84 pw.x -nk 4 -inp em-prop.in > em-prop.out 2>&1 >> mpprun -n 84 bands.x -nk 1 -inp bands.in > bands.out 2>&1 >> ******************************************* >> >> >> Thank you in advance for any help. >> >> Kind regards, >> Fabrizio >> >> -- >> >> *Fabrizio Cossupostdoctoral fellow at APCTP (Asia Pacific Center for >> Theoretical Physics)*, >> Hogil Kim Memorial Building #501 >> POSTECH, 67 Cheongam-Ro, Nam-Gu, >> Pohang-si, Gyeongsangbuk-do, >> 790-784 (37673), Republic of Korea >> >> | >> .----. .----. .----. |---- .----. =========================== >> ,----| | | | | | | http://www.apctp.org/?JrgId=16 >> `----^ |----' `----' `----' |----' =========================== >> | | >> >> _______________________________________________ >> 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
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