Hello,
I investigated a little bit more the problem and you are right the problem does not seem to come from the EDIFFG variable in the chain.F file. In fact, the value dyn%ediffg is lost during the call to the subroutine reader. It is read correctly but later in the subroutine between two calls to ...
Search found 2 matches
- Tue May 15, 2007 9:28 am
- Forum: VTSTTools
- Topic: Problem with the EDIFFG parameter
- Replies: 2
- Views: 9522
- Mon May 14, 2007 12:21 pm
- Forum: VTSTTools
- Topic: Problem with the EDIFFG parameter
- Replies: 2
- Views: 9522
Problem with the EDIFFG parameter
Hello,
When I set EDIFFG in the INCAR file, it is not taken correctly into account. By example, with EDIFFG=-0.001in the INCAR file, I get in the OUTCAR file:
EDIFFG = .0E+00 stopping-criterion for IOM
The problem seems to come from the chain.F file where EDIFFG is redeclared and read. The ...
When I set EDIFFG in the INCAR file, it is not taken correctly into account. By example, with EDIFFG=-0.001in the INCAR file, I get in the OUTCAR file:
EDIFFG = .0E+00 stopping-criterion for IOM
The problem seems to come from the chain.F file where EDIFFG is redeclared and read. The ...