Dear All i thank Ari P Seitsonen, xirainbow, Paolo Giannozzi for your kind reply.
i did same calculation with Ecut = 100Ry and 8x8x8 k-point mesh. but i got the same result as previous.so my convergence test seems to be correct. As Paolo mentioned i expanded 3 units in each direction i retrieved initial structure with all atoms. but i have one confusion. Why i can't get initial structure with relaxed unit cell coordinates. ( one reason might be duo to symmetry breaking in HSTO compared to STO) Attached is output file for vc-relax calculation with Ecut =100 and K point mesh = 8x8x8 Thank you *_________________________* *Muthu.V Project FellowSchool of Physics Madurai Kamaraj University* *, India* *__________________________* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140309/ef400c06/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: hsto.pw.out Type: application/octet-stream Size: 196706 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140309/ef400c06/attachment.obj
