Dear Wien2k users,
I have started volume optimization of Sulfur
with orthorhombic & rombohedral phase. However, even after 30% increase of
the initial volume I didn't get the minima. I have attached the struct file
for both the phases. Is it that the cif file is wrong or I am doing
something wrong?Looking forward to hearing from you eagerly. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
alphaS_opt_initial.struct
Description: Binary data
R3_S_opt_initial.struct
Description: Binary data
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