[Wien] Error in nlvdw

shamik chakrabarti shamik15041981 at gmail.com
Sun Feb 16 08:07:08 CET 2020


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
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