[Pw_forum] El-Ph funny error

[Miguel Martínez Canales]

Dear Dr. Gianozzi

First, thanks to you and Dr.Isaev for your answers.

> 
>         IF ( ABS( xq(1) - ( xk(1,ikq) - xk(1,ikk) ) ) > eps8 .OR. &
>              ABS( xq(2) - ( xk(2,ikq) - xk(2,ikk) ) ) > eps8 .OR. &
>              ABS( xq(3) - ( xk(3,ikq) - xk(3,ikk) ) ) > eps8 ) THEN
>            WRITE( stdout, * ) ikk, ikq, nksq
>            WRITE( stdout, * ) ( xq(ipol),     ipol = 1, 3)
>            WRITE( stdout, * ) ( xk(ipol,ikq), ipol = 1, 3)
>            WRITE( stdout, * ) ( xk(ipol,ikk), ipol = 1, 3)
>            CALL errore( 'phq_init', 'wrong order of k points', 1 )
>         END IF
> 
> what does it print immediately before that?
> 

The outpur (from the last k point to the error is):


         k(16250) = (   0.4200000   1.4200000  -0.2500000), wk =   0.0000000

      pseudo 1 is Al (US)    zval =  3.0   lmax= 1   lloc= 0
      Version   0  0  0 of US pseudo code

      Using log mesh of   893 points

      The pseudopotential has  2 beta functions with:

                 l(1) =   0
                 l(2) =   1

      Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900  0.900



      Atomic displacements:
      There are   3 irreducible representations

      Representation     1      1 modes - To be done

      Representation     2      1 modes - To be done

      Representation     3      1 modes - To be done
            1           2        8125
  -0.125000000000000      -0.125000000000000       0.375000000000000
   -2.00000000000000D-002   2.00000000000000D-002  0.270000000000000
   -2.00000000000000D-002   2.00000000000000D-002   2.00000000000000D-002

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from phq_init : error #         1
      wrong order of k points
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...


If it helps, this tipically occurs in low symmetry points (i.e. outside 00x 
or xxx lines). Thanks again, and sorry for the late answer,

Miguel

-- 
----------------------------------------
Miguel Martínez Canales
    Dto. Física de la Materia Condensada
    UPV/EHU
    Facultad de Ciencia y Tecnología
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
----------------------------------------

2005 International Year of Physics