[CPMD-list] Error with UPF

[Eung-Gun Kim]

Dear List Subscribers,

I am trying to use a pseudo in UPF (universal pseudopotential format) with CPMD
3.9.1.  I obtained this UPF file from 'Siesta' and this pseudo file seems to
work fine with another plane-wave code 'PWSCF.'  But when I use it with CPMD,
an
error occurs with "UNKNOWN TYPE OF NLCC."  The same error occurs with or
without
the NLCC keyword in the input.  A short description of my input and output
files
follows:

  1) Header of the UPF pseudo
--------------------------------------------------

   <PP_INFO>
   ATM3      no_date   Troullier-Martins
   </PP_INFO>
   <PP_HEADER>
       0                  Version Number
      Al                  Element
      NC                  Norm - Conserving pseudopotential
       T                  Nonlinear Core Correction
    SLA  PZ   NOGX NOGC   PZ   Exchange-Correlation functional
                   3      Z valence
                   0      Total energy
     0.0000000  0.0000000 Suggested cutoff for wfc and rho
       3                  Max angular momentum component
    1068                  Number of points in mesh
       4    4             Number of Wavefunctions, Number of Projectors
    Wavefunctions         nl  l   occ
                          3S  0  2
                          3P  1  1
                          3D  2  0
                          4F  3  0
   </PP_HEADER>
 
  2) A portion of the input
----------------------------------------------------
     
     &DFT
       FUNCTIONAL LDA
       LDA CORRELATION PZ
     &END
     .
     .
     .
     &ATOMS
     *al_pz.upf  UPF  NLCC  Kleinman-Bylander  RAGGIO=1.0
       LMAX=3
     .
     .

  3) A portion of the output
---------------------------------------------------

     .
     .
     ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
     al_pz.upf
     ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
      ATM3      no_date   Troullier-Martins
     ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
                                                                               

     ****************************************************************
     *   ATOM       MASS   RAGGIO NLCC              PSEUDOPOTENTIAL *
     *     Al    26.9815   1.0000  YES     UPF  NC     4 PROJECTORS *
     ****************************************************************
     .
     .
     .
                                                                               
     UNKNOWN TYPE OF NLCC
                                                                               

                                                                               

     PROGRAM STOPS IN SUBROUTINE NLCCSET|   [PROC=   0]
     p0_22710:  p4_error: : 999

    
---------------------------------------------------------------------------

Thanks very much for reading.

Best regards,

E. Kim