[Pw_forum] wrong order of k points

[Munima Bora Sahariah]

Dear Miguel,

Yesterday I came across a strange problem that you faced some 3 years
back. I tracked your mail in pwforum while trying to dig out the problem.
In order to remind you of the problem I am including your old mail here
describing the error. I am having exactly the same error message while
trying to compute phonons at X-point (1 0 0) of a fcc system. The gamma
point did not create any problem.

I am very anxious to know how you resolved the case. Please help me out.

regards

munima

BELOW IS YOUR OLD MAIL:


>Miguel Martínez Canales escribió:

> 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
>


Dr. Munima B. Sahariah
PI, DST Fast Track Project
IASST, Guwahati
Assam, INDIA


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