Dear Prof Giannozzi, I am a metallurgist (like the old fashioned type that heat and beat metals and cast molten steel) and I am trying to shift careers. Being unemployed is not fun.
Last year, I followed the recipes I found recommended on the internet and loaded and compiled the QE v6.9. Since there are bugs in this version, I would like to remove QE v6.9 and load and compile the latest version v7.0 I am using Ubuntu 20 as an operating system / language, which I do not know at all. Are there any particular phrases / commands that I can use to completely remove v6.9? Or is this unnecessary? Thanks for your help. Charlie Montross On Tue, Jan 4, 2022 at 7:01 AM Paolo Giannozzi <p.gianno...@gmail.com> wrote: > Try the newest QE version (v.7.0). If you still have the same problem, > please report it in such a way that it can be reproduced. > > Paolo > > > On Tue, Jan 4, 2022 at 3:42 PM deepti rajpoot <deeptirajpoo...@gmail.com> > wrote: > >> I am using Intel-2019 also but same problem with this compiler. >> ᐧ >> >> On Tue, Jan 4, 2022 at 7:52 PM deepti rajpoot <deeptirajpoo...@gmail.com> >> wrote: >> >>> Sir, I am using Intel-2018. >>> >>> Is there any way to solve this problem using Intel-2018 in QE-6.6/6.5? >>> >>> >>> >>> Thank you >>> >>> >>> >>> >>> >>> On Tue, Jan 4, 2022 at 12:22 PM 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 > > _______________________________________________ > 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
_______________________________________________ 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