Really appreciate both suggestions. 1. I did previously what Nick suggested but for some reason denchar found there were no energies between -5 and -4 eV even though in the eigenvalue files there are values there and in addition the fermi level was -4.5 eV. 2. I am trying your suggestion (IT seems to be working) but I would like to ask does it work only in series or has it been modified to work with mpi? Because my systems are a bit large ( >100 atoms).
Thank you again! EL-abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: Alberto Garcia<mailto:alber...@icmab.es> Sent: Friday, 18 December 2020 8:09 AM To: siesta-l<mailto:siesta-l@uam.es> Subject: Re: [SIESTA-L] Issue with Denchar As Nick said, the WFS.energy.* options are for Siesta, not for Denchar. If you have a WFSX file with many wavefunctions, it is already too late. You can re-run Siesta with those options (re-using the density-matrix to save cpu time). Alternatively, if you have a modern version of Denchar (later than August 2019 approximately), you can use the following feature: Wavefunctions can be selected by means of the -k and -w command line arguments. For example, denchar -k 3 -w 4 file.fdf will plot only the wave-function with (original) index 4 of the third k-point in the (WFSX) file. Alberto ----- El 16 de Dic de 2020, a las 04:19, El-abed Haidar ehai2...@uni.sydney.edu.au escribió: | 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/3toLC3QNPBikvGLxUg1PDF?domain=max-centre.eu | || https://protect-au.mimecast.com/s/3toLC3QNPBikvGLxUg1PDF?domain=max-centre.eu ] || ) | | | -- | SIESTA is supported by the Spanish Research Agency (AEI) and by the European | H2020 MaX Centre of Excellence (https://protect-au.mimecast.com/s/3toLC3QNPBikvGLxUg1PDF?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/)
