The ABINIT Users Mailing List ( CLOSED )

["Matteo Giantomassi" <Matteo.Giantomassi@uclouvain.be>]

> Dear Abiniters,
> I want to calculate the band gap with GW approximation (first part of
> lesson
> one ) for a nonsymmorphic material whit space group 206 .

 Dear asadi,

 Could you please post your questions in the GW section of the
 new abinit forum?

 http://forum.abinit.org/index.php


> The question is : when i get symmorphic=0 i will face with error in log
> file:
> ( Simple Lattice Grid
>  symkpt : found identity, with number  1
>
>  inread : ERROR -
>   Attempted to read ndig=    10 integer digits,
>    from string(1:ndig)= OPTDRIVER2, to initialize an integer variable
>
>   inread : WARNING -
>    Note that this string contains the letter O.
>    It is likely that this letter should be replaced by the number 0.
>
>  inarray : ERROR -
>   It occurred reading data for keyword " ISTWFK1
>
>           ",
>     looking for       12 array elements.
>   There is a problem with the input file : maybe
>   a disagreement between the declared dimension of the array,
>   and the number of data actually provided.
>   Action : correct your input file !
>
>  leave_new : decision taken to exit ...1).
>
>
> -and when symmorphic=1 : ( chkinp: Checking input parameters for
> consistency,
> jdtset= 1.
>
> chkinp : ERROR -
>  When kssform==1 or 2, one cannot use pseudopotentials with
>  more than one projector per angular momentum channel.
>  Note that the ABINIT Troullier-Martins psps (pspcod=6),
>  are suitable for use with kssform==1 or 2.
>  Action : change kssform, nbandkss, or the problematic pseudopotential.
>
>  chkinp: ERROR -
>   When nbandkss/=0, all the components of tnons must be zero.
>   However, for the symmetry operation number   3, tnons =  0.5000  0.0000
> 0.5000.
>   Action : use the symmetry finder (nsym=0) with symmorphi==0.
>
>  leave_new : decision taken to exit ...1).
>
> My Dear Abiniters ,please help me .
> I am wating to hear you as soon as possible.
> tank you
> asadi.
>