What is "very different"? 1-2% in the lattice constant are to be expected in a
first attempt with different programs, pseudopotentials and basis sets, as
somebody already mentioned.
Looking at your FDF file, the K-points seem to be specified for a band structure
calculation. For a bulk optimisation, you need a Monkhorst-Pack grid (and a
fairly dense one, since it's a metal using the primitive cell). I don't know
what K-points you used for VASP, since they are not in INCAR.
Herbert
On 22/08/14 06:45, joyce79928cc . wrote:
Dear:
I have asked this similar question before.
why the result (lattice constant...etc.) of Siesta and Vasp can't compare?
because I have use this two software to calculate the example provided by Siesta
and also create the input file for Vasp.
Though I have tried my best to set the same flag.
but the results are just very different.
why the result (lattice constant...etc.) of Siesta and Vasp can't compare?
Thank you!
the file attached is my input for vasp and siesta
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Best Regards
邱芳瑜 Chiu Fang Yu
國立成功大學 材料科學與工程學系碩一
MOBILE：0930287221(中華)
GMAIL：joyce79...@gmail.com <mailto:wisdom4...@gmail.com>
--
Herbert Fruchtl
Senior Scientific Computing Officer
School of Chemistry, School of Mathematics and Statistics
University of St Andrews
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