Errors occur during tutorials

[Guotao Qiu]

Dear all,

I am trying to follow the Tutorial 'Computing magnetic interaction paprameters with TB2J' Exercise 2 CrI3 monolayer.

After I download the files posted on the homepage and start to run siesta with them.

The following errors showed up:

atom: Called for Cr                    (Z =  24)

read_vps: ERROR: You must generate a pseudopotential

read_vps: ERROR: for each L up to    3

Stopping Program from Node:    0

Stopping Program from Node:    0

abort: 

srun: error: ea0506: task 0: Exited with exit code 134

and it seems like the Cr.psf file have some problems when running Siesta.

Is this file wrong or because I  used different version of siesta.

Currently i am using siesta-v4.1-b4.

Hope someone can help me out. Thanks a lot.

Best regards,

Guotao QIU

[Xu He]

Dear Guotao,

I am not sure if this is the problem of the siesta version but I would recommend the using of the newer version. The siesta-v4.1-b4 is two years old beta version, and there has been a lot of improvements since then.

There are some information on this page about the siesta versions to use:

https://gitlab.com/siesta-project/siesta/-/wikis/Guide-to-Siesta-versions

Personally I suggest using the Max or psml version, with which a high quality pseuodopotential dataset (http://www.pseudo-dojo.org/) in the psml format  can be used. And the automatically generated basis set will ease the work a lot (although the basis set are not always optimal and still need to be tested.).

Best regards,

HeXu

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[Bhargab Kakati]

Hello, I am facing the same error. Were you able to fix the issue? if yes, How?

Thank you.

[Xu He]

Hi, 

I believe this can be fixed by installing a newer version of SIESTA. 

Best wishes,

HeXu