[QE-users] Problem in running magnetic force theorem example in QE 6.3

[Marcos Veríssimo Alves]

Hi Cyrille,

Thanks (once again!) for the feedback. Indeed, the lines that try to copy
spin-polarization.dat are indeed preceded by a comment, but they are not
commented themselves. I hadn't checked the script file with due care. I
think I got the idea. However, I feel that it is not necessary to run
projwfc.x to obtain the MAE - it seems to me that I could just subtract the
band energies present in the file. What other relevant information is
obtained from the last step of the example calculation?

Best,

Marcos

On Thu, Jul 12, 2018 at 2:00 PM, BARRETEAU Cyrille <cyrille.barreteau at cea.fr
> wrote:

> The input/output files have changed in the last version.
> spin-polarization.dat file do not exist anylonger...
>
> everything is charge-density.dat
>
> This is mentioned in the run file.
>
> Cyrille
>
>
>
> ========================
> *Cyrille Barreteau*
> CEA Saclay, IRAMIS, SPEC Bat. 771
> 91191 Gif sur Yvette Cedex, FRANCE
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> +33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
> email:     cyrille.barreteau at cea.fr
> Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
> ========================
> ------------------------------
> *De :* users [users-bounces at lists.quantum-espresso.org] de la part de
> Marcos Veríssimo Alves [marcos.verissimo.alves at gmail.com]
> *Envoyé :* jeudi 12 juillet 2018 13:45
> *À :* Quantum Espresso users Forum
> *Objet :* [QE-users] Problem in running magnetic force theorem example in
> QE 6.3
>
> Hello all,
>
> I compiled QE 6.3 on our cluster, and I tried running the magnetic force
> theorem example in the PP examples folder, initially using the script.
> Apparently the file spin-polarization.dat is not created, since I get the
> following error when running the script:
>
> cp: cannot stat `/home/users/mverissi/compile/qe-6.3/tempdir/sr.save/spin-polarization.dat':
> No such file or directory
>
> I tried running pw.x on my own for the SCF calculation, and indeed the
> file is not created. Is there any special recommendation for compiling pw.x
> in order to create the spin polarization file, or any variable missing in
> the input file?
>
> Best,
>
> Marcos
>
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