[CPMD-list] Error with UPF

[Juerg Hutter]

Hi

>
> 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

NLCC is set by the UPF pseudopotential file, it overrides any settings
from the input file. Therefore you can't switch off NLCC in this case.
Unfortunately, the output "UNKNOWN TYPE OF NLCC" means exactly what it
says. This type of NLCC (meaning UPF) is currently not supported in CPMD.
The only UPF PP supported are norm-conserving without NLCC.

If you want to add UPF NLCC support to CPMD, you have to provide
the Fourier transform code in nlccset.F for TYPE 3.

reagrds

Juerg Hutter




> 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
>
>
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