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

[BARRETEAU Cyrille]

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



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Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
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+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/
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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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