s... ;)
>
> Delete this line:
> COMP_LIBS = -L/prghome/Siesta1/Obj
>
> Lastly, please always post the exact error everytime you post something new.
> It makes it much easier for us to see (regardless of whether you see the
> "same" error).
>
> Den ons.
) or something is missing.
Best regards,
toma
On Sun, Dec 13, 2020 at 12:59 PM Tamas Karpati wrote:
>
> Dear Prof. Papior,
>
> Thank you for your quick response. Please find arch.make attached.
>
> For your information: this file was auto-generated by my home-made
> pkg. ma
appreciate your aid very much, thank you.
With regards,
toma
On Sat, Dec 12, 2020 at 10:01 PM Nick Papior wrote:
>
> Please attach your arch.make file
>
> On Fri, 11 Dec 2020, 22:03 Tamas Karpati, wrote:
>>
>> Dear fellow developers,
>>
>>
>> Please help my
Dear Nick, dear Alberto,
I want to thank you for your valuable help.
I could build SIESTA/GitLab successfully following your hints.
I'm happy to go on exploring the realm of SIESTA :)
Best regards,
toma
On Fri, Dec 18, 2020 at 8:57 AM Tamas Karpati wrote:
>
> Dear Nick, Alberto,
>
Dear fellow developers,
Please help my first attempt to build SIESTA as I'm stuck after
several attempts. No similar symptoms I could find in the archives.
Shortly: make stops without both executables and error messages.
Details: after having
* OpenMPI-4.0.5, OpenBLAS-0.3.10,
29. jan. 2021 kl. 22.00 skrev Tamas Karpati :
>>
>> Dear Camps,
>>
>> I can get and send it to you but i'm not sure it will help you as much
>> as you wish.
>> FYI, I use a ${HOME}-local installed set of all the dependencies and
>> thus the file looks like a
Dear I. Camps,
Sorry for the late answer, just read your message now.
I guess the "SpinPolatized T" line is not sufficient in itself.
Try several values for Spin.Total as well (the optimal value might be
sensitive to your actual structures) and check in the outputs the
(seemingly automatically
gt; be more or less sensible or well motivated, but still arbitrary (as Tamas
>> says, some depend on the basis set choice while other do not, for
>> instance).
>>
>> best
>>
>> Emilio
>>
>> On Jun 19, 2022, at 2:47 PM, Tamas Karpati wrote:
>&
Dear Camps,
Please note that an argument is going on for decades about how to
calculate atomic charges. Different methods/schemes give different
results, each is giving better/worse results for different
applications. It is recommended to check how well each performs at
your actual problem and
