Dear Pradip, > CELL_PARAMETERS angstrom > 1.67981234 2.90856546 -0.07019054 > 1.67980068 2.90854117 0.07008386 > 0.00000000 0.00000000 20.00000000
Your cell parameters are nearly linearly dependent ( with a little rounding the determinant is 0), also xcrysden is unable to open the structure are you sure these are correct or is there a minus missing somewhere? >From octave: >> cellp = [ 1.6798 2.9085 -0.0700 ; 1.6798 2.9085 0.0700 ; 0.00000000 0.00000000 20.00000000 ] cellp = 1.67980 2.90850 -0.07000 1.67980 2.90850 0.07000 0.00000 0.00000 20.00000 >> det(cellp) ans = 0 Hope this helps, Best Regards, Matic Poberznik J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum