[Pw_forum] A bug?

[Lazaro Calderin]

Hi,

There is a possible hopefully not harmful bug in pw.x.
If you use the same pseudo with the upf and old format there are a
couple of line at the beginning that do not report the same info and in
the case of upf it is wrong.

For example for a pseudo for Al with the two formats you get the
differences:

35c35
<      Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
---
>      Exchange-correlation      = LDA (1100)
52,53c52,53
<      PSEUDO 1 is Al         zval =  3.0   lmax= 2   lloc= 0
<      (in numerical form:  1135 grid points, xmin =  0.00, dx = 0.0000)
---
>      PSEUDO 1 is Al         zval =  3.0   lmax= 2   lloc= 2
>      (in numerical form:  1135 grid points, xmin = -7.00, dx = 0.0125)

In the case of the upf lloc, xmin and dx are all zero while for the old
format they are reported correctly.

To reproduce the bug generate the pseudo potentials using, i.e.,
espresso/atomic_doc/pseudo-gen/al.in and run example03 for the two
pseudo potentials in the two formats.

The results for the two pseudopotential are pretty much the same as
compared with the reference. That is why I think this buggy is not
harmful to the calculations.

Regards,
Lazaro



-- 
=============================================================
Dr. Lazaro Calderin, Ph.D.                        
Dpt. of Theoretical, Atomic and Optical Physics        
Univ. of Valladolid, 47005 Valladolid. Spain 
Phone: +34 983 423891   Fax: +34 983 423013   
E-mails: calderin at fta.uva.es  or  calderin at physics.queensu.ca