[Pw_forum] D3 code (from the PHonon package) output
germaneau at sjtu.edu.cn
Mon Jul 21 08:58:18 CEST 2014
The D3 code computes the 3rd derivatives of the potential in reciprocal
space as well as complex calculations.
What I need is just the 3rd derivatives of the potential in real space.
From the manual the code must compute them.
I'm wondering whether this intermediate calculation is printed out.
I actually, did not find any information about the output format/content.
Has anyone enough experiences with D3 to shed some light on this matter?
Éric Germaneau (艾海克), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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