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- Wed Apr 17, 2013 6:09 pm
- Forum: Link to other codes
- Topic: VS98 calculation
- Replies: 0
- Views: 2450
VS98 calculation
Dear Users, I have compiled abinit-7.0.5 against libxc-2.0.1, and I am using the following input file to calculate the energy binding of the water dimer using the meta-GGA VS98 XC-functional: acell 15 15 15 Angstrom ntypat 2 znucl 8 1 natom 6 typat 1 1 2 2 2 2 usekden 1 xcart -1.470106000 -0.1188850...