[Pw_forum] "STO Structure breaking - reg."

Muthu V muthu.physicsmath at gmail.com
Sun Mar 9 07:39:06 CET 2014

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*

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