[Pw_forum] Ce pseudo generation

[Gabriele Sclauzero]

Nany wrote:
> 
> I achieve to do well the step 1 and 2(all electron and logarithmic 
> derivates calculations, respectively),but in the third step (generation 
> of the pseudo) I have some problems that i can't recognize.
> 
> I put my .in and .out files:
> 

> 4      !list of states to be pseudized,with corresponding pseudization 
> energies and matching radii.In this case, rc=2.5 for s,p,d and f.
> 4F  4  3  1.00   0.00000000000      2.20000000000     -2.90227850671
> 5D  5  2  1.00   0.00000000000      2.20000000000     -0.26002898023
> 6S  6  0  2.00   0.00000000000      2.20000000000     -0.29353256964
> 6P  6  1  0.00  -0.100000000000     2.00000000000     -0.11873944867

In the last column you should specify the US cutoff radius, which must be greater than 0, 
obviously (I think that it is not used when generating NC PPs, but the check is performed 
anyway, apparently).
Please have a look at the input file examples in atomic_doc/ folder and to the input file 
description of atomic code Doc/INPUT_LD1.txt.

HTH

GS

> Program LD1       v.4.1.2  starts ...
>      Today is 11Jan2010 at 12:34:55
> 
>      Parallel version (MPI)
> 
>      Number of processors in use:       1
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from read_psconfig : error #         1
>      rcut or rcutus is wrong
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> 
> 
> 
> 
> Thanks very much and best regard
> 
> Yanaris Ortega Garcia
> Phd Student
> Department of Chemistry-Physics
> University of Seville
> 
> 
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