ABINIT Discussion Forums

Dear dal,

You can do that easily. Just read the posts above yours and you will find a few different methods to optimize your cell.

Best regards,

Igor

Hi! I'm not sure, but this might be useful. From input variables I see If thmflag==3, the list of phonon wavevector from the first list is used (with equal weight for all wavevectors in this list) WARNING : The use of symmetries for the temperature dependence of the eigenenergies is tricky ! It can ...

Hi! 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 set. I wonder if having the gamma point in the set fo...

Hi! 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? Using symmetries is not appropriate for RF, thus kptopt=3 and nsym=...

Hi!

If you need nsym=1, then I suppose that you have to use all 512 k-points (unfortunately). I hope some of the elders will confirm this.

In that case, try to change brav in your anaddb input file. Try first brav=1. And maybe you'll have to play with shifts, too.

Igor

Hi!

Please, see the old post first

http://forum.abinit.org/viewtopic.php?f=8&t=2185

Best regards,

Igor

Hi! Maybe I can give you an answer at least to a part of your question. The dynamical matrix number 2 cannot be built, since no blok with wavevector 0.000000E+00 1.250000E-01 1.250000E-01 This message says that you merged DDBs for wrong q-points (at least one q-point). Please, check whether the list...

Hi! You can do a little research by your own. You can find all the answers in Tutorials http://www.abinit.org/documentation/helpfiles/for-v7.10/tutorial/lesson_base2.html http://www.abinit.org/documentation/helpfiles/for-v7.10/tutorial/lesson_base3.html and in http://www.abinit.org/documentation/hel...

Hi!

I don't know the answer, but I'm 99% sure that you could find it by searching the forum archive. Maybe you should even start with the old mailing list first.

Best regards,

Igor L.

Hi!

Try putting nbdbuf to 0.

Igor

Hi,

Please read Tutorial #4

http://www.abinit.org/documentation/helpfiles/for-v7.10/tutorial/lesson_base4.html

Best regards,

Igor L.

Hi!

This is a standard question. Try searching the forum. There are number of posts which deal with this issue. Like

http://forum.abinit.org/viewtopic.php?f=8&t=1322&hilit=supercell

Best regards,

Igor

Yes, you got the atoms wrong. The multiplicity is 16, not 12. You know 8 positions. Use natrd 8 with natom 16 and 8 xred positions which you stated in your previous post (0,0,0) + (1/2,1/2,0) + (x,y,z) (-x,-y+1/2,z+1/2) (-x,y+1/2,-z+1/2) (x,-y,-z) (-x,-y,-z) (x,y+1/2,-z+1/2) (x,-y+1/2,z+1/2) (-x,y,z...

Hi!

I think that an error you got in your output or log file is self explanatory. You used a "tab" while making your input file. And this is not allowed. Delete "tab" spaces and use "space".

Best regards,

Igor

Try to play with dosdeltae a little http://www.abinit.org/documentation/helpfiles/for-v7.0/input_variables/vargs.html#dosdeltae I think you'll have to trade the precision to get smoothness, but that's smth you'll have to decide yourself. I don't know of any post-processing tool for that. Igor

Hi!

I think it occurs because prtdos=3 uses tetrahedron method as prtdos=2. Try using prtdos=1, which uses smearing method to calculate dos.

Best regards,

Igor

Hi!

Maybe the problem is in the pseudopotentials used? It could be that they used different number of valence electrons in their pseudo's. They don't specify in the paper which ones they used.

Best regards,

Igor

Hi! 1] Are your ecut and ngkpt converged wrt phonon frequencies? 2] Are your unit cell and atomic positions relaxed? 3] Did you use the same parameters (ecut, ngkpt,...) for cell relaxation and response function? What value for Pressure do you get in your response function output? Best regards, Igor

Hi!

Please read

http://www.abinit.org/documentation/helpfiles/for-v7.8/tutorial/lesson_base2.html

Best regards,

Igor

Hi! For future reference you can use enunit variable set to 1 ( http://www.abinit.org/documentation/helpfiles/for-v7.6/input_variables/vargs.html#enunit ). This will give you energies in eV. Actually, I'm not sure whether this works for DOS files, too. Try it. As you already have a DOS file, just co...

Well, one could convert it. But it's much easier to import the wanted columns from the DOS file into Xmgrace (Data -> Import -> ASCII -> Load as Block data). That's it.

Best regards,

Igor

Hi!

For bands you just use "occ" variable, when it comes to printing, to occupy the wanted band and leave the other bands unoccupied (put occ to zero for them).

For k points I'm not sure.

Best regards,

Igor L.

Well, it has to be since you got it from your convergence calcs. HGH pseudos are know to be very "hard", so it could be that's it's no wonder you got 150 Ha.

Best regards,

Igor

Hi! There are conditionally free computational resources. Basically you have to have a problem which will be your justification that you use resources for computation only. For example, you have to write a project proposal and if it is accepted you can run calculation regarding the project problem. ...

Hi!

I see that you use iscf 5 and 3 in DS 1 and 2. Why don't you try with iscf 7 for the first hand? Then we'll see what's happening.

Igor