[Wien] Need help to generate C2/c (#15) structure in Wien2K

2019-02-25 Thread Enamul Haque
Dear Dr. Peter Blaha (sir) and experts, I have tried to import a cif file of experimental structure with space group C2/c(#15) by using cif2struct script. This script interchanged Y-Z (Beta into gamma) for Monoclinic lattice. I have tried to fixed it my manually but initialization was failed.

[Wien] [SPAM?] Re: Help me to solve #194 SG perovskites structure in AFM phase calculation problem

2018-08-23 Thread Enamul Haque
) d Best Regards, Enamul HaqueMawlana Bhashani Science and Technology UniversityTangail, Bangladesh.Email: enamul@mailaps.orgCell: +8801831911133 On Thursday, August 23, 2018, 5:20:03 PM GMT+6, Enamul Haque wrote: Dear Sir,We get SG  8 Cm if we run sgroup with "x sgroup -s

[Wien] Help me to solve #194 SG perovskites structure in AFM phase calculation problem

2018-08-20 Thread Enamul Haque
Dear Wien2k Users and Experts, We already got sufficient help from Dr. Gavin in this case but we are not convinced from the space group point of view. With the original CIF file (attached), we want to check the ground state energy of the AFM case of "Cs3Fe2Cl9" (conventional standard and