[QE-users] stress & phonon calculations with vdw_corr

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Mon Jun 10 15:30:09 CEST 2019


Sorry for the previous hasty email, I try again...

I'm going to calculate IR spectra of some small organic crystals, and  
I need to ask three questions on setups:

1) Is there any limitation on vdw_corr schemes in vc-relax calculations?

2) Is there any limitation on vdw_corr schemes used in pw.x in the  
case of a subsequent use with ph.x?

3) is the use of EXX functionals also implemented in ph.x?

Thanks in advance
Giuseppe

GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
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E-mail: <giuseppe.mattioli at ism.cnr.it>



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