I am trying to optimize Fe2Ti system for more than a month. Still i am facing
problem in it.
Structure Details: Positions of atoms Fe (0,0,0) and (0.1705,0.341,1/4)
Ti (1/3,2/3,0.5647)
a=b=4.794 A c=7.834 A
alpha=beta=90 degree gamma=120 degree
Parameters: RMT (of Fe and Ti) =2 k point =76 IBZ Gmax=14
mixer=0.20 RKmax=10
Force are there in atom 2 and atom 3
SCF and mini calculation runs nicely.
During optimization with mini, varying volume from -5 to 0%, it shows error in
-3% volume reduction. It shows mini.error (stop in mini forces small)
Since i tried optimization without mini, it runs nicely from -5 to 0% volume
reduction. But it shows error in c/a ratio optimization. Both mini.error
(stop in mini forces small) and lapw1.error (Cholesky INFO = 2198 'SECLR4' -
POTRF (scalarpack/lapack) failed).
I know that i am doing mistake some where. Because of that i tried all the
possiblities. But i am not able to trace it out. Any suggestions regarding
this problem will be helpful.
Thanks in advance
Regards,
Santhy Jaiker
Research Scholar,
Materials Thermodynamics Lab,
Department of Metallurgical and Materials Engineering,
Indian Institute of Technology Madras,
Chennai - 600 036, India
Tel: 91-044-22575763
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