Hello Soumyadeep, For valence+core charge density, try to use plot_num=21.
Anyway, I really do not know where this error comes from. But as a suggestion, if you really need a cube file, I would try to perform it including the spin_component variable as well, just for the sake of a test. Otherwise, I would change the format for the XSF one (output_format = 5). Regards, * Marcelo Albuquerque* * Ph.D. Candidate* * Physics Institute * *Universidade Federal Fluminense (UFF)* * Niterói/RJ - Brazil* On Wed, Dec 16, 2020 at 8:01 AM Soumyadeep wrote: > Hi users, > As i am trying to get valence+core charge density plot am getting error as > : Error in routine punch plot(3): spin component not allowed. > here is the input file > &inputpp > prefix = 'Bfo_f' > outdir = './out6/' > filplot = 'Bfo_allelec', > plot_num = 17, > / > &plot > nfile = 1 > iflag = 3 > output_format = 6 > file_output = 'Bfo_allelec.cube' > / > Kindly suggest me to get rid of it. > Best Regards, > Soumyakanta Panda > Research Scholar > Nano Magnetism and Magnetic Materials Laboratory > IIT Bhubaneswar > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > End of users Digest, Vol 161, Issue 16 > ************************************** >
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