Dear Wien2k users,
I was trying to simulate structural optimization
of an Li-Sn alloy using nlvdw functional *rev-vdW-DF2. *I have
successfully used this functional for other simple structures like
SnS2. However,
I have encountered an error in the first cycle as "Error in NLVDW" this
time. I have attached the struct file herewith this mail.Looking forward to hearing from you. However, if any other information is required, please let me know. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
alloy_VOPT.struct
Description: Binary data
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