subject:"\[Wien\] \[SPAM\?\] structure relaxation query for phonopy calculations"

Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations

2018-01-25 Thread chin Sabsu

[Wien] [SPAM?] structure relaxation query for phonopy calculations Dear Sir, In one of the Phonopy exercise for SrTiO3, Peter Sir mentioned the "run_lapw -fc 0.1" command to run scf for Phonopy generated structure files. My query is: without min_lapw switch, does &qu

Re: [Wien] [SPAM?] structure relaxation query for phonopy calculations

2018-01-25 Thread Stefaan Cottenier

ien@zeus.theochem.tuwien.ac.at> Onderwerp: [Wien] [SPAM?] structure relaxation query for phonopy calculations Dear Sir, In one of the Phonopy exercise for SrTiO3, Peter Sir mentioned the "run_lapw -fc 0.1" command to run scf for Phonopy generated structure files. My query is: