Can vdw_xc be used in Abinit-6.10.2?
Posted: Fri Dec 16, 2011 4:18 am
Dear All,
The van der Waals functional has been mentioned in the features of Abinit for a long time, and three test files are also included under tests/vdwxc. Recently, I replace the Ar molecular crystal in tests/vdwxc/Input/t01.in (ixc=-102, vdw_xc=1, 2) with graphite but found that the A and B layer of graphite just dissociate, the same behavior as the GGA method. So I wonder if the vdw_xc in Abinit-6.10.2 can really be used.
By the way, the three test files of Ar molecular crystal use LDA pseudopotential. Is this reasonable? (this has also been discussed at viewtopic.php?f=7&t=1432&p=4427&hilit=+van+der+Waals+#p4427)
Sincerely,
Guangfu Luo
PS. I grep "vdw_xc" in the F90 files under src and do not find codes about vdw_xc=1 and 2, but ones about vdw_xc=10.
The van der Waals functional has been mentioned in the features of Abinit for a long time, and three test files are also included under tests/vdwxc. Recently, I replace the Ar molecular crystal in tests/vdwxc/Input/t01.in (ixc=-102, vdw_xc=1, 2) with graphite but found that the A and B layer of graphite just dissociate, the same behavior as the GGA method. So I wonder if the vdw_xc in Abinit-6.10.2 can really be used.
By the way, the three test files of Ar molecular crystal use LDA pseudopotential. Is this reasonable? (this has also been discussed at viewtopic.php?f=7&t=1432&p=4427&hilit=+van+der+Waals+#p4427)
Sincerely,
Guangfu Luo
PS. I grep "vdw_xc" in the F90 files under src and do not find codes about vdw_xc=1 and 2, but ones about vdw_xc=10.