ICHAIN=5 has two meanings in VTST-3.0
Posted: Wed Sep 26, 2012 5:31 pm
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
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