Error when using MO_CUBES

Matt W MattWa... at gmail.com
Wed Apr 13 09:25:21 CEST 2016


Hi,

the first problem is coming from you using smearing and adding many extra 
molecular orbitals to the system. If you are not running a metallic system 
this is very inefficient. 

There are many example files with better setups available, but just delete 
the mixing, smearing sections and the added MOs and things will be better.

You have a stride of 111 set for the electron density - this means only 
every 112th point(?) is printed and the intermediate points skipped. Change 
this to 1 1 1, or similar.

Matt








On Tuesday, April 12, 2016 at 4:11:29 PM UTC+1, eft rsd wrote:
>
> Well, I need help with another problem pls regarding the same system. I 
> tried to print the electron and total density cubes using the same settings 
> but the output files were very short. Is it a problem with the system or 
> with the parameters?
>
>
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