I will have to agree with Alberto because other systems worked when i did not specify the energy levels. My question then is when i used WFS.Energy.Min -5 eV | | WFS.Energy.Max -4 eV
The reason is because my fermi energy is -4.5 eV and i just want to plot HOMO and LUMO which are -4.9 and -4.2 eV. Is that the way to do so? Because if I do not specify the energy range, denchar will take 40 + hrs to plot all the WFS files which i really do not need. Any advice ? El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group | School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 ________________________________ From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> on behalf of Alberto Garcia <alber...@icmab.es> Sent: Tuesday, 15 December 2020 7:30 PM To: siesta-l <siesta-l@uam.es> Subject: Re: [SIESTA-L] Issue with Denchar In the absence of more information (you might want to enable debugging symbols to see where the error occurs): - It might be that the energy range you specified does not contain any wavefunctions (the program should anyway not crash... You might check this with the Util/WFS/readwfx program). - (This is a long shot): you seem to have compiled denchar with thread support. This should be harmless, but you never know. ----- El 14 de Dic de 2020, a las 09:32, El-abed Haidar ehai2...@uni.sydney.edu.au escribió: | Good evening all, | | | I have been using denchar for quite some time. It has been working until I | changed the WFS min and max energy. | | | #DENCHAR | | WFS.Energy.Min -5 eV | | WFS.Energy.Max -4 eV | | | | Denchar.TypeOfRun 3D | | Denchar.PlotCharge true | | Denchar.PlotWaveFunctions true | | Denchar.CoorUnits Ang | | Denchar.NumberPointsX 100 | | Denchar.NumberPointsY 100 | | Denchar.NumberPointsZ 100 | | WriteDenchar true | | Denchar.MinX 0 Ang | | Denchar.MaxX 20 Ang | | Denchar.MinY 0 Ang | | Denchar.MaxY 10 Ang | | Denchar.MinZ 0 Ang | | Denchar.MaxZ 20 Ang | | COOP.Write true | | | Denchar.PlotCharge | | | | | | | As a result of this change I got the following error: | | | forrtl: severe (174): SIGSEGV, segmentation fault occurred | | Image PC Routine Line Source | | denchar 0504053 Unknown Unknown Unknown | | libpthread-2.28.s 00001553B3CD4DD0 Unknown Unknown Unknown | | denchar 04B8595 Unknown Unknown Unknown | | denchar 04CE32B Unknown Unknown Unknown | | denchar 04030E2 Unknown Unknown Unknown | | libc-2.28.so 00001553B39236A3 __libc_start_main Unknown Unknown | | denchar 0402FEE Unknown Unknown Unknown | | | | | May I know why changing the energy range caused that problem? | | Thank you and looking forward to your thoughts. | | EL-abed | | El-abed Haidar | Doctor of Philosophy (Science) | Condensed Matter Theory (CMT) Group | School of Physics | THE UNIVERSITY OF SYDNEY | NSW | 2006 | | | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (https://protect-au.mimecast.com/s/8WP-CD1vlpT9XnlwSWUndN?domain=max-centre.eu)
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
