ABINIT Discussion Forums

Pushing futher the ecut and ngkpt, I just made a run that first optimize the internal coordinates, then later cell constants and internal coordinates (toldmxf 1.e-8) with ngkpt 6 6 12, and ecut 70 Ha. Pressure obtained was "Pressure= 4.6927E-07 GPa". Phonon frequencies: (optical modes, cm-...

Hi Igor, Thanks for your answer, let me respond to your questions: 1] Are your ecut and ngkpt converged wrt phonon frequencies? As I said in my post, increasing ecut gave me the same result; so at least respect ecut ecut had converged wrt phonon frequencies. About ngkpt, the number of k-points used ...

I have trying to calculate phonon frequencies for SnO2 (Tin Dioxide, rutile structure, tetragonal) but I do not obtain "good" frecuencies compared to experimental and also compared to reference " DFT study of the electronic, vibrational, and optical properties of SnO2" (P.D. Borg...