Thanks a lot, Nicola. This really helped.
all best,
Kan Zhang
> -原始邮件-
> 发件人: "Nicola Marzari"
> 发送时间: 2020-04-15 17:29:25 (星期三)
> 收件人: "Quantum ESPRESSO users Forum" ,
> zhangk...@mail.sysu.edu.cn
> 抄送:
> 主题: Re: [QE-users] Seeking help for SCF calculations on possible
>
Thanks! Many thanks! Super thanks for your patient and detailed answers, Paolo.
It finally got solved. Following your guidance, I will do more digging and
tests on these variables.
all best
-原始邮件-
发件人:"Paolo Giannozzi"
发送时间:2020-04-16 15:27:06 (星期四)
收件人: "Quantum ESPRESSO users
On Thu, Apr 16, 2020 at 4:05 AM wrote:
1) firstly, I used occupations = 'tetrahedra_opt'(the out1 file in
> attachments), it gets a warning in line 24 but gets job done. Is this set
> in related to the crystal? Is this method suitable for my system?
with smearing, forces are exactly the
Thank you Paolo, these suggestions are very useful.
I have revised the input file (I am intend to execute a GW calculation by
following wannier90 guide example 23, herein, setting diagonalization = 'cg'
and the selection of pseudopotential are following here), while I still have
some
On Wed, Apr 15, 2020 at 11:18 AM wrote:
celldm(4) = 120.000
celldm(5) = 90.000
celldm(6) = 90.000
>
these must be the cosines, not the angles. Luckily they are ignored for
ibrav=4of angles, not the
> diagonalization = 'cg'
>
don't use this option unless you have a
On 15/04/2020 11:18, zhangk...@mail.sysu.edu.cn wrote:
Dear experts,
I am currently doing an scf calculation and have encountered several
blocks here. Here is the input script:
Try the QE input generator,
https://www.materialscloud.org/work/tools/qeinputgenerator
choose the option
Dear experts,
I am currently doing an scf calculation and have encountered several blocks
here. Here is the input script:
ibrav = 4
celldm(1) = 15.227846653
celldm(2) = 1
celldm(3) = 0.4640435926996375
celldm(4) = 120.000
celldm(5) =
