ABINIT Discussion Forums

Dear everyone, I calculate the Se2Mo elastic constants and piezoelectric properties using the PAW+DFPT+GGA(Se.GGA_PBE-JTH.xml,Mo.GGA_PBE-JTH.xml). However the results give some unreasonable energy values as below. The errors are also reported in the forums (https://forum.abinit.org/viewtopic.php?f=1...

Hello developers, With some hit and try I was able to get the Brillouin zone path sorted out but I can unfold the bands when spin-orbit coupling is turned on. Is that feature not implemented in abipy? Also my conduction bands are not clearly visible. Any idea how do I improve those? File attached o...

Hi everybody, I am calculate the polarization, elastic constants and piezoelectric properties. I have obtained the correct results and are published several years ago throuth the anaddb in the abinit-7.6.3. But I do not obtain the results when I use the anaddb in the abinit-8.10.1. The input file fo...

The VCA is a rather severe approximation and in my experience gives good results less often than not. You would probably be better off studying a disordered system via the special quasirandom structures approach or some other method to build an alloy model. We are very much obliged to you for your ...

Dear all i am calculating PbTi(1-x)Zrx.Using default algalch algorithm, I don't obtain the correct ground state of PbTi0.5Zr0.5 (the total energy of P4mm structure is higher than that of R3m phase). Is there other algorithms included in abinit for the mixing atoms？ Ramer (Physical Review B, 62(2), R...

Dear all I'm trying to run the APPA, provided in abinit-7.8.2 package, for the analysis of Molecular Dynamics output files. The phonon density of states (VDOS) is obtained by using post-processing APPA, but the phonon dispersion curves and the force constants are not achieved. 'Phonon spectrum obtai...

I'm trying to compute the phonon frequencies at Gamma for materials such as cubic BaTiO3, which is reported in literature to have a negative frequency of about 200cm-1 at Gamma. However, the calculation results are different from that of the literature (Lattice dynamics of BaTiO3, PbTiO3 and PbZrO3:...