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
[email protected] 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: [email protected] <[email protected]> on behalf of Alberto
| Garcia <[email protected]>
| Sent: Tuesday, 15 December 2020 7:30 PM
| To: siesta-l <[email protected]>
| 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
| [email protected] 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 |
||
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/)
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
