[Pw_forum] ld1.x problem -II
calderin at physics.queensu.ca
Tue Jan 29 12:06:42 CET 2008
> > ld1 runs in both modes and the numbers in both outputs are
> > the same. But I get that message only in the testing
> > output (with both pseudotype=1,2). Before I start checking
> > compilation options and so on, I wonder if you could make
> > sure that there is no 'info' message in your testing output.
> you are right, the message is there. This has to be fixed,
> because if one does not notice it, the code will go on giving
> the impression that everything is ok, while this kind of
> errors invariably means that there is some nasty problem
> in the generated pseudopotential
I was afraid of some thing like that. But if the pseudopotential
is wrong why the message does not appear in the generation mode
as well? After all we are using the same electronic configuration
in both modes. It seems that there is some sort of inconsistency
between the two modes.
In addition, the error message seems to replace the output of a
couple of messages saying that the log derivatives were calculated.
If you run the input file with rcloc=2.44 the log derivatives look
fine but you still get the error message in the testing output.
So perhaps the 'generation and testing' mode is working fine and
the problem is in the 'testing' mode alone.
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
More information about the users