Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Dear sir, Thank you very much for these nice suggestions. I will go through the different .scf files and check the variation in EFG with their Parameters. With regards, Ramsewak Applied Nuclear Physics Division Saha Institute of Nuclear Physics

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

21.09.2020 11:18, Ramsewak Kashyap wrote: I have compared both two method viz. Vol > b/a > c/a and 3-D variation. I have found the following results : A) Taking 27 structure variation with 1% change (3D variation option)-      TiNi_without_vol optimization : a=7.804420bohr ;4.129921208Ang b=5.3

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Dear sir, Thank you for drawing this origin shift to my attention. Regarding the First query, I have compared both two method viz. Vol > b/a > c/a and 3-D variation. I have found the following results : A) Taking 27 structure variation with 1% change (3D variation option)- TiNi_without_vol opt

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

18.09.2020 13:07, Ramsewak Kashyap wrote: ---Initial structure   9.672941  9.768561 10.009879 90.00 99.18 90.00 ATOM  -1: X=0.2764 Y=0.4598 Z=0.7074 ---After accepting "Use struct-file generated by sgroup?"  10.009879

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Dear sir, Thank you for providing the previous mail links having nice explanations. I have found that the Fortran script "findMINcboa" for calculation of c/a ratio has typographical error where volume is typed as ai*ai*ci instead of ai*bi*ci. I have another query: For Monoclinic structure I am fac

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Suggested reading: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote: Dear Wien2k team/users, Which method is best for optimizing orthorhombic struct

[Wien] Optimization of orthorhombic and monoclinic structure.

Dear Wien2k team/users, Which method is best for optimizing orthorhombic structure: i) option (6) "Vary A,B,C (3-D case)" or ii) optimization by volume > then> b/a > then > c/a . and for monoclinic also, is this method applicable or not? If not then which one is most appropriate? With regards,