ICHAIN=5 has two meanings in VTST-3.0

[schretien]

Hello,

Starting from the version 3.0 of the VTST package, the variable ICHAIN=5 activates the "Bond-Boost Method" (see the "chain.F" file). At the same time, one has to set "ICHAIN=5" in the INCAR file to perform a pDOS analysis using the Bader's volume. This cause the test "Cu_3Pt bulk" to crash (this test is provided on the webpage describing the procedure to follow to perform the pDOS analysis). Substituting ICHAIN==5 by ICHAIN==6 in the modifications we have to make to the file "main.F" fixes the problem.

All the best,

Steeve

[graeme]

Thank you for pointing out this bug; it has been fixed as you suggest in v3.0a.