[Pw_forum] Problem in relaxing Si structure

arjang shahvar arjangshahvar at yahoo.com
Tue May 5 06:01:24 CEST 2015

با سلام در این قسمتK_POINTS {automatic} 1 1 1 0 0 0باید تقسیمات k  را افزایش بدید بدین صورت  k_points {automatic}10 10 10 1 1 1

     On Tuesday, May 5, 2015 2:15 AM, reza vatan <rezavatan64 at gmail.com> wrote:

 Dear users,

I have been trying to perform "calculation=relax" on Si bulk structure generated by a super cell ( or unit cell) containing 8 atom repeating in a simple cubic lattice (ibrav=1). I created this super cell, by cutting a cell containing 8 atoms from perfect Si bulk structure obtained from experimental and theoretical results. The problem is that my calculation doesn't converge at all, although the structure seems to be relaxed. Is there any one here knows where the problem is. I attached the input file that I run.


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