[QE-users] running non-soc calculation with a normcons FR PP is possible?

[Christoph Wolf]

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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