[QE-users] ESM error

[Minoru Otani]

Dear Tanay Sahu,

I can reproduce your error. The origin of the issue was coming from a bug in esm_stres_mod.f90. Please use attached codes and recompile the pw.x.
Regarding the stress.f90,I modified the output format because the stress values related to ESM tend to have larger magnitudes. Since this is an ad-hoc change, I believe we need to have a more formal discussion about this with developer team.

I have calculated your original system with the simplest input file. I would like you to carefully review the files in inout_MO.tgz and compare them with your original input files. Please particularly plot the 5th column of the esm1 file and compare it with the esm1 file obtained from your original input file.

Best regards,
Minoru
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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
E-mail: otani at ccs.tsukuba.ac.jp
Web: https://www2.ccs.tsukuba.ac.jp/public/otani/
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> On Oct 4, 2024, at 11:06, Tanay Sahu <tanay11 at yorku.ca> wrote:
> 
> Hi,
> 
> I have a copper slab onto which I want to adsorb CO2. I am studying both charged and uncharged surfaces of the slab. Therefore using "ESM" boundary conditions. But I am facing the following error:
> 
>     task #        27
>     from esm_stress_ewg_bc2 : error #         1
>     FIXME: expm used but not define
> 
> AS mentioned in one of the example of ESM (https://gitlab.com/QEF/q-e/-/blob/master/PW/examples/ESM_example/run_example_ESM) I am using all the necessary tags like assume_isolated='esm', esm_bc='bc3', tot_charge=-1. But still facing the error. 
> I would appreciate any suggestions regarding it. My input and output files are attached below.
> 
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