2015-11-09 20:29 GMT+01:00 [email protected] <[email protected]>:
the optical modes should not be affected by the acoustic sum rule > correction. However, in my case, the low-frequency optical modes are > affected a lot by the acoustic sum rule correction. Even high frequency > optical modes are affected by the acoustic sum rule correction to some > extent. Does it mean that I am using a wrong ASR. My current ASR is > 'zero-dim'. > first of all, try 'simple'. If the situation doesn't improve: your calculation might not be sufficiently converged (tr2_ph parameter too large) Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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