ABINIT Discussion Forums

Dear All, I am new to Abinit. I am trying to calculate the response function calculation1 for CuCl2 system. I modified the tutorial input file trf1_5.in based on my system. But i encountered with some problem like this: Initialisation of the first-order wave-functions : ireadwf= 0 wfconv : 20 bands ...

Dear All, I am trying to calculate the phonon spectrum of the CuCl2 (monoclinic C2/m) system. I changed the tutorial response fns input files trf2_1.in, trf2_2.in and trf2_5.in based on requirement of my system.It works well. I got the frequency file, in that some negative values values also there. ...

Dear All, i am trying to calculate phonon band structure for the CuCl2 system using Abinit v.6.4.2.. i want to know about, how to calculate nph1l, qph1l and how to define the gamma, K,X,gamma pts etc in the trf2_5.in file. The values of qph1l are: qph1l 0.0000 0.0000 0.0000 1.0 !(gamma point) 0.0375...

Dear All, i am doing phonon spectrum calculation for the CuCl2 system in the Abinit v.6.4.2.. After ran the phonon band structure as in trf2_5.in, i modified and ran the trf2_6.in file as the band2eps < trf2_6.files > trf2_6.log for my system. At that time i encountered the problem like this: At lin...

Hi All I am new to Abinit. I am doing phonon calculations for the Cl based system. Based on the input file given in tutorial, i modified for my system. I encountered the error like this. occeig : ERROR - In a non-metallic case (occopt<3), for a RF calculation, if the eigenvalues are degenerate, the ...

Hi i am new to abinit. I have problem in structural optimization like this: chkprimit : ERROR - According to the symmetry finder, the unit cell is NOT primitive. The multiplicity is 4 . The use of non-primitive unit cells is allowed only when the input variable chkprim is 0. Action : either change y...

Hi

Can any one provide me the GGA PAW Pseudopotential file or tell me where i can get the GGA PAW pseudopotential to run the GGA+U calculations for the Cl based system.

Thanks

C.Kanagaraj
Research Scholar
NIT - Trichy