Dear WIEN2k users I am using WIEN2k since a few month, and I am studying the compound IrTe2 on a local cluster (Centos, with compilator with ifort 11.1) since a few weeks without any significant problem. I converged successfully the system to -ec 0.00000001 and -cc 0.0001 without any problem. However, I recently tried to minimize the positions of the atoms in the cell. During the procedure, after a few iterations, I get a SegFault in lapw2. I was able to trace it back to the use of the -fc switch un run_lapw, which causes this error - independently of the value set for the forces convergence criteria. Additionally, when I get this SegFault, the files are then corrupted and I am unable to relaunch the calculation even after suppressing: *broyd* and *vector. I am now very stuck and I might say a bit frustrated, as I have no idea of where to look to solve it.
Any ideas of parameters/values to tests or modules to check are welcome. I attached the *struct, and you can use the default setting for generating in1 and in2.` Regards, Vivien Badaut Computational Condensed Matter Physics Laboratory, RIKEN, ASI, Japan -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120516/e31395b9/attachment.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: IrTe2_geomopt.struct Type: application/octet-stream Size: 1802 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120516/e31395b9/attachment.dll>