anout lanczos
Posted: Thu Jun 10, 2010 4:34 am
Dear all:
compiling the TST code here into VASP, all are oK except running the laczos.
the problem is "FORTRAN STOP", it seems the compiler, PGI, goes wrong, but the OUTCAR said "IOPT > 0 to use the laczos method" , thus we put a "IOPT=2" in INCAR, vasp runs happly.....
Why "IPOT>0" can steer the laczos?
In addition, the IFORT compiled vasp does not show such problem.
compiling the TST code here into VASP, all are oK except running the laczos.
the problem is "FORTRAN STOP", it seems the compiler, PGI, goes wrong, but the OUTCAR said "IOPT > 0 to use the laczos method" , thus we put a "IOPT=2" in INCAR, vasp runs happly.....
Why "IPOT>0" can steer the laczos?
In addition, the IFORT compiled vasp does not show such problem.