Dear Kan,
thank you, happy to know it worked - I put everyone in CCs just in case
someone has the same issue, so people know how to solve it.
Best,
Antimo
On 1/17/20 4:44 AM, zhangk...@mail.sysu.edu.cn wrote:
Dear Mr. Marrazzo,
I really appreciate your help from your instant reply. I have gotten the
problem solved by following your instruction and derived good output results.
Thank you very much.
Best
Kan
-----原始邮件-----
发件人: "Antimo Marrazzo" <antimo.marra...@epfl.ch>
发送时间: 2020-01-16 17:30:54 (星期四)
收件人: "张侃" <zhangk...@mail.sysu.edu.cn>, wannier@lists.quantum-espresso.org
抄送:
主题: Re: [Wannier] A question based on No.23 example in wannier90 tutorial, GW
calculation
On 1/16/20 9:12 AM, 张侃 wrote:
Previously, I run the silicon example, and my system with 4x4x10
k-points in all scf and nscf steps and including QP corrections, in
which no errors occurred and results can be output successfully. In
the current set, I only change k-pints in scf file to 10x10x28, 8x8x22
in gw.nscf file, and keep 4x4x10 in nscf file. QP corrections were
calculated on 4x4x10 grids. Here is my system in QE input form.
Dear Zhang,
the GW-QP grid needs to be commensurate with the NSCF grid, i.e. every
point in the GW-QP grid must be present in the set of k-points used for
the NSCF. You just need to factorize the grid n1xn2xn3 to know which
subgrids are allowed.
If you use 22 k-points along k_z in the NSCF, then you can only use
22,11 or 2 (22=11*2) k-points in the GW calculations.
Could you try if this fixes the error you get?
Thanks.
Best,
Antimo
--
Antimo Marrazzo
EPFL STI IMX THEOS
ME-D2 1326 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)
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Antimo Marrazzo
EPFL STI IMX THEOS
ME-D2 1326 (Bâtiment ME)
Station 9
CH-1015 Lausanne (Switzerland)
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