[Wien] nlvdw for SnS2

[Tran, Fabien]

Libxc (https://www.tddft.org/programs/libxc/??) is an external program that has to be installed before compiling lapw0. More informations are given in the WIEN2k user's guide.



________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Sunday, February 2, 2020 8:52 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] nlvdw for SnS2

Dear Sir,

         I have started to optimize the structural parameter of SnS2 with non-local vanderwaals functionals. However when I edit case.in0 to put  XC_GGA_X_B86_R EC_LDA VC_LDA, lapw0 error appeared with LIBXC not installed. I am using wien2k 19.1. Is it that we have to install the XC functional separately or whether I am doing something wrong?

Now, I am running the structure optimization with XC_PBESOL in case.in0. Again whether am I doing something wrong?

with regards,
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--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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