Dear Wien2k users,
I have tried to run c/a optimization of orthorhombic
FePO4 (struct file attached). Also, I have set Ecut to -11 Ry. However, at
the first cycle, it is showing an error Could not find E-Bottom in LAPW1
for the L=1 & L=0 for Fe.I have tried to solve the issue by fixing the energy parameters of Fe without search (case.in1).& it is running smoothly. Now, my query is whether this process would lead to the correct solution? Looking forward to hearing from you. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
FePO4_FM_ca.struct
Description: Binary data
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