ABINIT Discussion Forums

Hi, I'm not sure this will help. It's also been a couple of months already. You were asking what happens with the non-analytical term away from q=0. I think you are right that the expression at finite q is given by (75) of Gonze and Lee 1997. As for the Born effective charge, it is defined at q=0 as...

I just noted another thing. m says that eivec 1 or 2 gives the phonon eigenvectors. However, the title in the log file is "Eigendisplacements". So, does the .log file contain the eigenvectors or the eigendisplacements? I guess it's the eigendisplacements because that's what the title of th...

Hi, I'm not sure what you mean. I was referring to the eigendisplacements (I edited my answer a little). I guess you have a different version because I don't get the "Attention : low frequency mode." and at the top in my output I have "Eigendisplacements (will be given, for each mode ...

Hi Raul,

I can answer one of your questions: the first line for each number (atom) is the real part, while the second line is the imaginary part.

Best,
JP

In case someone comes across this page again, the reciprocal lattice vectors in Abinit are defined in the usual way (as in for example (5.3) of Ashcroft and Mermin). You can see this in Lattice.F90 for example (search within the Abinit folder). Edit: I may be wrong. The reciprocal vectors given in t...

Hi Jordan, Thanks for the reply. I know I have to use mrgddb to merge the different q points. So I'm not sure I understand your answer. Are you saying that I could only use 8 q points with anaddb for ngqpt 4 4 4, but that those 8 q points are not the same that abinit generates? I mean, it seems I ca...

Hopefully someone can help with this simple question. In the tutorial m which unfortunately I wasn't aware of initially, it seems that using the temperatura_para.py script, symmetries are implemented. For example, in temperature3.files, there are files corresponding to 8 q points, instead of 24. I w...

Hi, I think I have a similar question to http://forum.abinit.org/viewtopic.php?f=8&t=2195. I posted there but maybe I should create a new topic. So I'm asking here. I got the following message in a calculation: Context : the value of the variable optdriver is 1. Context : the value of the variab...

Hi, I think I have a similar question. I get the message: Context : the value of the variable optdriver is 1. Context : the value of the variable usepaw is 1. The value of the input variable ieig2rf is 1, while it must be equal to 0 Does that mean I can't use ieig2rf if I'm using PAW? Regards, Jean ...

Hi Igor, Thanks again for offering help! So it says that the variables that may be needed are: dostol, nchan, ntemper, temperinc, tempermin, ng2qpt, ngrids, q2shft. I didn't specify dostol, because it has a default value anyway. And I did specify the other variables. Also, I don't get any error sayi...

Hi Igor, Yeah, I did the same ground state calculation for each of the separate files. So I don't know why it wasn't finishing. Anyway, I have the calculation done now. I tried using anaddb in my computer as opposed to the cluster and, as expected, the calculation also just ended. It finishes in &qu...

Hi again. Thanks Igor for keeping up with the follow ups. So I could complete the calculation for the 512 points. For some reason when I divided the points into different sets (different .in files), to have each of them take less amount on the cluster, the calculation would only finish for the first...

I think I will try now just using the 512 points. And yes, it would be great if someone could confirm this. For phonons one has to set kptopt 3, but doesn't need to set nsym to 1. I should think more about this, but why is this? Anaddb seemed to be working just fine with the 29 points (I was assumin...

Hi! Thanks for the prompt reply. The q points that I have are the ones generated with kpoint 1, a 8 8 8 grid and nshift 0. The points are the following: qpt3 0 0 0 qpt4 1.25000000E-01 0.00000000E+00 0.00000000E+00 qpt5 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt6 3.75000000E-01 0.00000000E+00 0...

Dear Samuel, Thanks for your reply and sorry for the delay. I guess I was expecting to receive an email when there was a new reply to the post (I wish I had seen your reply earlier because I have been stuck with this forever). I checked the control panel of the forum but I am not sure I can do that....

Hi,

I see this is an old post but I am having the same problem.

Best,
Jean Paul