Re: [QE-users] Bands with ESM (Otani Minoru)

[Aleksandra Oranskaia]

Dear Minoru,

Thank you again for the response!

I tried increasing the ecutwfc (with ecutrho accordingly) though I had been
using safe 'converged' values, decreasing conv_thr, adding more vacuum,
nothing worked yet.

If you do not mind I will send you the email (from this (very nice!) paper:
https://arxiv.org/pdf/2012.10090.pdf) with the preudopotentials and inputs.
Maybe you would see the source of a trouble.

Thank you,
-- 
Best wishes,
Alex (she/her/hers),
phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/

-- 

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Re: [QE-users] Bands with ESM (Otani Minoru)

[Otani Minoru]

Dear Alex,

I tried to calculate band structure for Al(001) surface calculations included 
in the ESM_example directory. For Al001_pbc and Al001_bc1, I obtained converged 
results in both ’scf' and ‘bands’ calculations. However, for Al001_bc3_p002 
case, I could obtain a converged result in ’scf’ but could not in ‘bands’ (I 
got the same message as yours, “too many bands are not converged”).

I can get a converged result after increasing the cutoff energy from 20 to 35 
(ecutwfc). (Please look at the following thread:)
http://www.democritos.it/pipermail/pw_forum/2011-September/022050.html 


I hope this will help your issue.

Best regards,
Minoru


Minoru Otani, Ph.D., Professor
Center for Computational Sciences and Faculty of Pure and Applied Sciences, 
University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
TEL: +81-29-853-4273
FAX: +81-29-853-6406
E-mail: ot...@ccs.tsukuba.ac.jp
Web: https://www2.ccs.tsukuba.ac.jp/public/otani/




> On May 19, 2022, at 11:17, Aleksandra Oranskaia 
>  wrote:
> 
> Dear Minoru,
> 
> First of all, many thanks for your attention and reply.
> 
> Secondly, I was playing around the issue: both NSCF (calculation = 'bands' or 
> 'nscf') failed at the very 1st k-point ("Error in routine c_bands (1): too 
> many bands are not converged"). Particularly for my structure bands/pdos were 
> easily plotted without ESM (I am testing simple MoS2 with H2O above).
> 
> Can I please ask you to try bands and pdos visualization for Any system under 
> your hand with bc1/bc2/bc3 (e.g. Al(001) from the examples)?
> 
> Hope to hear from you,
> Al.
> -- 
> Best wishes,
> Alex (she/her/hers),
> phd candidate in chemical sciences
> 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
> https://cpms.kaust.edu.sa/ 
> This message and its contents, including attachments are intended solely for 
> the original recipient. If you are not the intended recipient or have 
> received this message in error, please notify me immediately and delete this 
> message from your computer system. Any unauthorized use or distribution is 
> prohibited. Please consider the environment before printing this 
> email.___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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[QE-users] Bands with ESM (Otani Minoru)

[Aleksandra Oranskaia]

Dear Minoru,

First of all, many thanks for your attention and reply.

Secondly, I was playing around the issue: both NSCF (calculation = 'bands'
or 'nscf') failed at the very 1st k-point ("Error in routine c_bands (1):
too many bands are not converged"). Particularly for my structure
bands/pdos were easily plotted without ESM (I am testing simple MoS2 with
H2O above).

Can I please ask you to try bands and pdos visualization for Any system
under your hand with bc1/bc2/bc3 (e.g. Al(001) from the examples)?

Hope to hear from you,
Al.
-- 
Best wishes,
Alex (she/her/hers),
phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/

-- 

This message and its contents, including attachments are intended solely 
for the original recipient. If you are not the intended recipient or have 
received this message in error, please notify me immediately and delete 
this message from your computer system. Any unauthorized use or 
distribution is prohibited. Please consider the environment before printing 
this email.
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users