[SIESTA-L] Non equilibrium density of states in Transiesta

Dear All When I went through the Siesta-L, I found the following message posted in February 2013. I am quite interested in the same question. Unfortunately, nobody answered it. Can anyone have any suggestion? Cheers! Jin [SIESTA-L] Non equilibrium density of states in Transiesta

[SIESTA-L] Calculate LDOS with voltage bias

Dear All When I went through the Siesta-L, I found the following message posted in January 2014. I am quite interested in the same question. Unfortunately, nobody answered it. Can anyone have any suggestion? Cheers! Jin [SIESTA-L] Calculate LDOS with voltage bias

Re: [SIESTA-L] Lattice vectors constraint

Thank you Philippe, I will try it but what is the difference between cellside constraint and what you adviced for stress constraint. Thanks again! Jaret

Re: [SIESTA-L] Lattice vectors constraint

%block GeometryConstraints stress 1 2 3 4 5 6 %endblock GeometryConstraints 1 2 3 is for the axis 4 5 6 the angles you choose the combination you want. Le 27/06/2014 17:02, Jaret Qi a écrit : Hello, Is there a way to fix one of the lattice vectors in one direction? I tried to look it up from t

[SIESTA-L] Lattice vectors constraint

Hello, Is there a way to fix one of the lattice vectors in one direction? I tried to look it up from the manual but they said: " cellside: fixes the unit-cell side lengths to their initial values (not implemented yet)" Yours! Jaret

RE: [SIESTA-L] problem running Siesta

Hello Mike, Many thanks for your help. I have got it working now! I owe you a drink for this. Regards, Wadud From: siesta-l-requ...@uam.es [mailto:siesta-l-requ...@uam.es] On Behalf Of Michael R. C. Williams Sent: 26 June 2014 19:30 To: siesta-l@uam.es Subject: Re: [SIESTA-L] problem running S

Re: [SIESTA-L] Shifted HOMO/LUMO energies with different k-points

Dear All Can a gamma point calculation solve the problem? Cheers! JIn .On 26/06/2014 8:24 AM, Jingxian Yu wrote: Dear All, The orbital number for LUMO (or HOMO) can be worked out by the total number of electrons. Regarding the attached example, the orbit number for HOMO is the 515th orbital