Yes, in the WIEN2k you find a, b and c optimization all set for you, but ti include the angles the number of structures would increase exponentially;
1 dimension n 2 dimensions n**2 3 dimensions n**3 4 dimensions n**4 5 dimensions n**5 6 dimensions n**6 4**6=4096 So you must do each optimization separately First you optimize a, b, c then you vary alpha and optimize, then beta and finally gamma then you return to the beginning; optimize a, b and c until the changes in the cell parameters change little. ________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Mian Fayyaz Ahmad <fayyaz...@gmail.com> Enviado: domingo, 22 de junio de 2014 09:41 p.m. Para: Wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Formula to calculate Lattice Constant and angle of BiFeO3 Respected, Wien2K Community I want to calculate Lattice Constant and angle of BiFeO3 in space group P1( Triclinic ). I have done volume optimization. I found a formula [V = abc( 1?cos**2alpha ?cos**2beta? cos**2gamma+2*cos alpha*cos beta*cos gamma)**1/2]. I found only volume in volume optimization. How can i found lattice parameters a, b , c and angles??? please help me in this regard. thanks in advance
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