Dear Wien2k users,
We are trying to simulate the properties of
SnS2. We have created a struct file from cif file of SnS2 and then have
modified the structure according to rietveld refinement. However we are
getting error "plane wave exhausted" due to the wrong struct file created
during initialization. I am sending both the cif file and the modified
struct files herewith this mail for your reference.We are getting this wrong struct file during "save structure". Please convey us what we are supposed to do. Thanks in advance. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
SnS2.cif
Description: Binary data
SnS2_Vopt_GGA_initial.struct
Description: Binary data
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