[Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis

[José C. Conesa]

It does not work. I get this error:

diff: unrecognized option '--git'

JC
El 26/01/2018 a las 19:34, Paolo Giannozzi escribió:
> Please try this patch:
> diff --git a/Modules/latgen.f90 b/Modules/latgen.f90
> index 39a12f81a..6d00f060a 100644
> --- a/Modules/latgen.f90
> +++ b/Modules/latgen.f90
> @@ -571,7 +571,7 @@ SUBROUTINE abc2celldm ( ibrav, 
> a,b,c,cosab,cosac,cosbc, celldm )
>       celldm(5) = cosac
>       celldm(6) = cosab
>       !
> -  ELSE IF ( ibrav ==-12 ) THEN
> +  ELSE IF ( ibrav ==-12 .OR. ibrav ==-13 ) THEN
>       !
>       ! ... monoclinic P lattice, unique axis b
>       !
> P.
>
> On Fri, Jan 26, 2018 at 6:51 PM, José C. Conesa <jcconesa at icp.csic.es 
> <mailto:jcconesa at icp.csic.es>> wrote:
>
>     Hi,
>
>     Using qe-6.2.1 I was puzzled by some pw.x results obtained when
>     using an input file containing these lines:
>
>     ....
>
>      &system
>         ibrav=-13,uniqueb=.true.
>         space_group=12
>         A=14.3100,B=6.3383,C=10.1995
>         cosAC=-0.70644
>     ...
>
>     until I realized that the corresponding output contained these lines:
>
>     celldm(1)=  27.041981  celldm(2)=   0.442928 celldm(3)=   0.712753
>          celldm(4)=   0.000000  celldm(5)=   0.000000 celldm(6)=  
>     0.000000
>
>     That is, the monoclinic angle was not taken into account. Giving
>     the angle parameter with cosAB or cos BC changed nothing. I only
>     could obtain the correct resullts using an input file with these
>     lines:
>
>     .....
>      &system
>         ibrav=-13,uniqueb=.true.
>         space_group=12
>         A=14.3100,B=6.3383,C=10.1995
>         celldm(5)=-0.70644
>
>     .....
>
>     Then I get in output, as expected:
>
>     celldm(1)=  27.041981  celldm(2)=   0.442928 celldm(3)=   0.712753
>          celldm(4)=   0.000000  celldm(5)=  -0.706440 celldm(6)=  
>     0.000000
>
>     If I change the unit cell definition so that the unique axis is c,
>     and use ibrav=13 (with the default uniqueb=.false.) then cosAB is
>     read correctly. Not reading cosAC when ibrav=-13 is obviously a
>     bug that should be corrected. I did not verify (yet) if the same
>     problem occurs with ibrav=-12, but I suspect it may occur also. If
>     some problem occurs also for other negative ibrav values, I do not
>     know.
>
>     By the way, when explaining the different ibrav values the manual
>     should include a mention (now absent) to the possibility of having
>     ibrav=-13, and when explaining both ibrav=-12 and ibrav=-13 it
>     should be said, at that same place, that one must add
>     uniqueb=.true. (although actually specifying uniqueb should not be
>     necessary, it might be adopted automatically by the program when
>     these two negative ibrav values are detected).
>
>     Regards,
>
>     -- 
>     José C. Conesa
>     Instituto de Catálisis y Petroleoquímica, CSIC
>     Marie Curie 2, Cantoblanco
>     28049 Madrid, Spain
>     Tel.(+34)915854766 <tel:+34%20915%2085%2047%2066>
>
>
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>
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>
>
>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
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-- 
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766



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