Dear Wien2k users,
I was trying to simulate the optimized structure of
LiFePO4. However, at the second cycle the error appeared as;'SELECT' - no energy limits found for atom 2 L= 1 'SELECT' - E-bottom -0.73912 E-top -200.00000 I have attached the struct file herewith this mail for your consideration. Any response will be eagerly awaited. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
LFP_pnma_FM_opt2.struct
Description: Binary data
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