[QE-users] [SUSPICIOUS MESSAGE] stress & phonons calculations in organic crystals

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Mon Jun 10 14:38:45 CEST 2019


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

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

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

Thanks in advance
Giuseppe

GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>



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