[Wien] cholesky INFO error in Mn doped Bi supercell calculation

shamik chakrabarti shamikphy at gmail.com
Wed Feb 9 18:41:11 CET 2011


Dear wien2k users,

                           We are running a calculation for Mn doped Bi
supercell. There are total 24 atoms in the cell in which two are Mn atoms.
When we started SCF calculation it has stopped after 8th iteration showing
error in lapw1. After opening the lapw1.error file we get:

'cholesky INFO = 2923
'SECLR4' - PORTF (scalapack/LAPACK) failed

we have no idea what these errors are all about. Please let us know how to
remove these errors and go for further calculation. Any response in this
regard will be very helpful for us.

with best regards,

-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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