ABINIT Discussion Forums

Dear Abinit users, it seems to me I faced with some intrinsic problem of Abinit. The problem concerns to the phonon mode classification according to irreducible representations. I have calculated the phonon spectrum of monoclinic crystal (P2_1/m, Z=2) with 16 atoms per unit cell. 48 normal modes are...

It seems to me, I solved this problem. I used the pseudopotential for hydrogen H, but the mass of deuterium (2.0141) was indicated directly by means of parameter amu, namely in all input files I inserted the line concerning amu of all constituents atoms. znucl 55 15 8 1 # Here, 55 is Cs, 15 is P, 8 ...

Hello all, I successfully finished the response function (RF1) calculation (analogue to trf1_5.in) of CsH2PO4 crystal (P2_1 sp. gr., Z=2), namely the computation of the response to homogeneous electric field and atomic displacements at q=0. The phonon mode frequencies are quite reasonable and manife...

Dear all, I need pseudopotential for deuterium. One can use the pseudopotential for hydrogen since both H and D has one valence electron, but how can I change the mass of D by factor of 2? I have checked the input variables and found no parameter corresponding to mass of nucleus. Best regards, Yaros...

Dear Eric, thank you very much for your help. I need some time to be more familiar with ANADDB. After that, I guess, I'll let you know whether everything is OK. Meantime, since I cannot operate well with ANADDB, I am trying to perform the block-diagonalization of dynamical matrix by myself using the...

Dear all, I have finally got the phonon spectrum of CsH2PO4 crystal (Z=2, 16 atoms, P2_1/m) in Gamma point. Unfortunately, instead of three acoustic mode frequencies (stirctly zero) I've got -2, -2, +2 cm^-1. But this is other story. I would like to clarify this problem later. All other frequencies ...