Calculations of Solid Properties Using Wien2k Package
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Calculations of Solid Properties Using Wien2k Package

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[Wien] Help for geometry optimization

Calculations of Solid Properties Using Wien2k Package :: WIEN2K ENVIRONMENT :: FROM MAILING LIST DISCUSSIONS

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[Wien] Help for geometry optimization Empty [Wien] Help for geometry optimization

Post by Algerien1970 Fri 29 May - 16:34

Hello Dear Peter Blaha I am running on WIEN2k_13.01 version The purpose of my calculation is to do structure relaxation of LiFePO4 with Li displacement.I have done SCF calculation for my structure and now i would like to do geometry minimization with  "mini_position" but i can not constrain Li atom. Certainly i edited case.inM file (DELTA=0 for Li) and then i removed case.tmpM file but when i run calculation it results some displacement for Li atom. Is it any bug or did i something wrong?when i run calculation for initial position of Li atom it has not displaced and it seems ok. Then i displaced Li atom (in the struct_gen) and run the calculation again but Li has changed a position that i put in in the "struct_gen". How can i keep position of Li unchanged during

stucture minimization? 

Thanks in advance   
 
Regards Batsaikhan.T

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