[QE-users] Error to create pseudo-potential using virtual_v2.x

Soumyadeep soumyadeep at rrcat.gov.in
Wed Mar 18 13:33:21 CET 2020


Dear All,

   I am using virtual_v2.x executable in QE-6.5 to create a new 
pseudo-potential under VCA. But I am getting following error,

------------------------------------------------------------------------------------
   Input PP file #  1 in UPF format > Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF

   Input PP file #  2 in UPF format > La.pbe-spfn-rrkjus_psl.1.0.0.UPF

  CAUTION !!!  You are mixing pseudos that  act on different angular 
momenta
  CAUTION !!!  You are mixing pseudos with a different number of 
projectors
  New Pseudo = x Eu.pbe-spdn-rrkjus_psl.1.0.0.UPF + (1-x) 
La.pbe-spfn-rrkjus_psl.1.0.0.UPF
  mixing parameter x [0<x<1] = 0.9
   pseudopotentials have different mesh
         1261        1253
    1.4474316913563750E-005   1.5997929220254669E-005
    100.16965250934960        100.17801287286861
   pseudopotentials have different mesh
  capel =    1554.6022215066157
  INTERPOLATE =  T
  interpolate rho_atc
   done
   interpolate vloc0
   interpolate betar
   interpolate betar
   interpolate betar
   interpolate betar
   interpolate betar
   interpolate betar
   interpolate betar
   interpolate betar
  upf(1)%lll =            0           0           1           1           
2           2
  upf(2)%lll =            0           0           1           1           
2           2           3           3
  pp_dij completed.

  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine Virtual (1):
      different nqlc are not implemented (yet)
  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

    How to overcome this error? Please help.

with many thanks and best regards
Soumyadeep
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Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
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