Hi. Maybe you can compare your input with the one for Bi in the PSLibrary by Andrea Dal Corso.
You can find it here: http://www.qe-forge.org/gf/project/pslibrary/ Federico IORI Marie Curie Fellow Laboratoire de Physique des Solides Bâtiment 510 - Rue André Rivière 91400 Orsay ----- Mensaje original ----- De: "meysam pazoki" <[email protected]> Para: "PWSCF Forum" <[email protected]> Enviados: Martes, 26 de Abril 2016 10:44:01 Asunto: [Pw_forum] I got an error in Atomic for Bismuth full relativistic psudopotential generation Dear All Hi! I am trying to make a full relativistic psudopotential for Bismuth by Atomic code. As far as i know there is no full relativistic psudopotential in the quantum esspresso website for Bismuth. All electron calculations was successful but I got an error from atomic : Error in routine ld1_setup (4): mismatched all-electron/pseudo occupations Here is my input file for ld1.x. I appreciate if you can help me to find a solution. Best Regards /Meysam &INPUT title= 'Bismuth full relativistic' zed= 83, iswitch=1, rel=2, dft='PBE', config='[Xe] 5d10 5f14. 6s2 6p3' rlderiv=2.90, eminld=-2.0, emaxld=2.3, deld=0.01, nld=5, iswitch=3 / &inputp pseudotype=2, nlcc=.true., lloc=1, file_pseudopw='Bi.pbe-fr-rrkj.UPF' / 7 5D 3 2 0.00 -0.0 1.88 1.88 1.5 5D 3 2 4.00 0.0 1.88 1.88 1.5 5D 3 2 0.00 -0.0 1.88 1.88 2.5 5D 3 2 6.00 0.0 1.88 1.88 2.5 6S 1 0 2.00 0.0 1.79 1.79 0.5 6P 2 1 0.00 -0.0 2.3 2.3 0.5 6P 2 1 3.00 0.0 2.3 2.3 1.5 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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