Dear wien2k users,
I was running force optimization of a spinel compound.
Initially with PORT option in case.inM I received forces not conserved due
to inconsistent energies. Later I take the same structure and run the
simulation with NEWT option in case.inM. But this time also I received
"forces not conserved" after 40th cycle and the simulation get stopped
without going to the new structure.I am attaching the structure below. Any response in this regard will be helpful for us. regards, -- Dr. Shamik Chakrabarti Research Associate Electroceramics Lab Dept. of Metallurgical & Materials Engineering IIT Kharagpur Kharagpur 721302 INDIA
LNT_F2.struct
Description: Binary data
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