Dear all, I encountered something weird:
whilst running a non-soc calculation using a fully relativistic, norm-cons PP I did not get the usual error message (CALL errore( 'average_pp', 'FR-PP please use lspinorb=.true.', 1 )) which is usually shown when I forget to set lspinorb true. The PP header shows <PP_HEADER generated="Generated using ONCVPSP code by D. R. Hamann" author="anonymous" date="180709" comment="" element="Co" pseudo_type="NC" * relativistic="full"* is_ultrasoft="F" is_paw="F" is_coulomb="F" * has_so="T"* has_wfc="F" has_gipaw="F" core_correction="F" functional="PBE" z_valence=" 17.00" total_psenergy=" -2.70159006185E+02" rho_cutoff=" 1.38700000000E+01" l_max="2" l_local="-1" mesh_size=" 1388" number_of_wfc="6" number_of_proj="10"/> <PP_MESH> yet the calculation runs without problem using only nspin = 2, ecutwfc = 120 occupations='smearing', smearing='mv', degauss=0.005 starting_magnetization(1)=1.0, i.e. spin-polarized without SO. Is there a reason that works with Normcons but not with, for example the PAW from the pslibrary: pseudo_type="PAW" * relativistic="full"* is_ultrasoft="T" is_paw="T" is_coulomb="F" * has_so="T"* has_wfc="T" has_gipaw="T" paw_as_gipaw="T" core_correction="T" Any comment is greatly appreciated! Best, Chris -- Postdoctoral Researcher Center for Quantum Nanoscience, Institute for Basic Science Ewha Womans University, Seoul, South Korea
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