Dear all, I'm trying to perform a phonon dispersion calculation with the input parameters tr2_ph = 1.0d-10 alpha_mix = 0.3 nq1 = 4 nq2 = 4 nq3 = 4
The SCF calculation was done with KPOINTS (automatic) 8 8 8 0 0 0 Now the problem is, while at some q-points convergence is achieved within 10 steps, in other it is not converged even after 100 steps, and as a result the job gets terminated. What could be the reason? Best regards Subhodip -- *Subhodip Chatterjee* *Junior Research Fellow* *Department of Chemistry* *University of Calcutta* *Kolkata, India*
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