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 <[email protected]> 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.
Best,
Reza
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