[CPMD-list] Error with UPF

[Eung-Gun Kim]

Dear Prof. Hutter,

Thanks very much for your kind reply.

Best regards,

E. Kim

Quoting Juerg Hutter <hutter at pci.unizh.ch>:

> 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
> >
> >
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://cpmd.org/mailman/listinfo/cpmd-list
> >
>