It compiles and works normally, thanks again.
-原始邮件-
发件人:"Paolo Giannozzi"
发送时间:2018-12-19 21:15:37 (星期三)
收件人: "Quantum Espresso users Forum"
抄送:
主题: Re: [QE-users] pw.x Segmentation failed with libxc
That is? it "compiles and works" and "compiles but still does not work"?
On Wed,
Dear Lorenzo,My system is an output of optimized experimental primitive
structure of Er2O3. Since I know it has a gap, I used a small smearing instead
of occupation=fixed for better convergence of SCF. However, you know that using
large smearing produces wrong results. I use your comment to
That is? it "compiles and works" and "compiles but still does not work"?
On Wed, Dec 19, 2018 at 2:14 PM 魏亚东 wrote:
> Thanks a lot, with reinstalling libxc-4.2.3, pw.x has been compiled
> normally.
>
>
> -Original Messages-
> *From:*"Paolo Giannozzi"
> *Sent Time:*2018-12-19 00:00:44
Thanks very much. Both cases I will try with and without saturation.
发件人: users 代表 Giuseppe Mattioli
发送时间: 2018年12月19日 21:11
收件人: users@lists.quantum-espresso.org
主题: Re: [QE-users] 答复: DFT+U can not converge
Yes, I suppose so, but it is not easy to say
Thanks a lot, with reinstalling libxc-4.2.3, pw.x has been compiled normally.
-Original Messages-
From:"Paolo Giannozzi"
Sent Time:2018-12-19 00:00:44 (Wednesday)
To: "Quantum Espresso users Forum"
Cc:
Subject: Re: [QE-users] pw.x Segmentation failed with libxc
On Tue, Dec 18, 2018
Yes, I suppose so, but it is not easy to say exactly how it has to be
done in this case (H or OH saturation? surface reconstruction?). If
you are lucky, you may find something in literature...
Best
Giuseppe
LEUNG Clarence ha scritto:
Dear Giuseppe,
Thanks for your suggest.
My
Dear Giuseppe,
Thanks for your suggest.
My structure is (3 1 0) surface of Co3(PO4)2 with 15 angstrom vacuum. You mean
that the unsaturated bond should be passivated by H or something？
LIANG Xiongyi
发件人: users 代表 Giuseppe Mattioli
发送时间: 2018年12月19日 19:30
Dear Liang Xiongyi
In my opinion, your initial structure is possibly wrong or missing
necessary saturation (i.e. twofold-coordinated P atoms on the surface
and P=O free terminations, which are likely unstable in gas phase).
However, and generally speaking, if your calculation is going
Dear Mohamed
I'm afraid that I cannot help you more than this without seeing your
input files. If you want, you can send them in private.
HTH
Giuseppe
Mohamed Safy ha scritto:
Dear Giuseppe
I took your advice but the E[cation+anion] system was very difficult to be
converged.
I tried to
Dear QEusers,
When I use QE6.3 to perform DFT+U to relax a slab, it is very difficult to
converge and even can not converge (more than 300 scf steps). Thanks for your
suggestion in advances.
The input file is:
calculation='relax',
nstep = 200 ,
wf_collect = .true. ,
etot_conv_thr =
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