Dear Pietro and Quantum Espresso friends, Of course, one needs to create the PAW data set first, before one can test it. I don’t know why I expected it to work the other way around, but I feel pretty stupid :)
Mea Culpa, mea magna culpa! Sorry for the noise. Met vriendelijke groeten, Mit freundlichen Grüßen, With kind regards, Willem Offermans Researcher Electrocatalysis SCT VITO NV | Boeretang 200 | 2400 Mol Phone:+32(0)14335263 Mobile:+32(0)492182073 [email protected]<mailto:[email protected]> [cid:[email protected]] On 3 Oct 2019, at 13:49, Pietro Delugas <[email protected]<mailto:[email protected]>> wrote: hello Willem the program is complaining the it is not able to find the pseudo file to read it and test it. very hard to understand why from afar. could you send more details on what you are doing ? thanks and greetings Pietro On 03/10/19 12:00, Offermans Willem wrote: Dear Quantum Espresso friends, I’m trying to generate some PAW data sets. I’m using some definitions files, provided by https://github.com/dalcorso/pslibrary. The ld1.x program is used to generate the PAW data sets. However I got an error upon execution (see below). Does somebody have an idea how to avoid the error? What is the file, that cannot be opened? $ ld1.x -i ./Pd.pw91-n-kjpaw_psl.1.0.0.test.in Program LD1 v.6.4.1 starts on 3Oct2019 at 11:55:45 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<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 1 processors MPI processes distributed on 1 nodes Reading input from ./Pd.pw91-n-kjpaw_psl.1.0.0.test.in ERROR(FoX) Cannot open file Met vriendelijke groeten, Mit freundlichen Grüßen, With kind regards, Willem Offermans Researcher Electrocatalysis SCT VITO NV | Boeretang 200 | 2400 Mol Phone:+32(0)14335263 Mobile:+32(0)492182073 [email protected]<mailto:[email protected]> <vito.jpg> Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.<http://www.vito.be/route> If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.<http://www.vito.be/en/contact/locations> VITO Disclaimer: http://www.vito.be/e-maildisclaimer _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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