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

[Paolo Giannozzi]

"patch -p1 < file"

On Fri, Jan 26, 2018 at 8:08 PM, José C. Conesa <jcconesa at icp.csic.es>
wrote:

> 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>
> 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 <+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 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Cantoblanco
> 28049 Madrid, Spain
> Tel. (+34)915854766 <+34%20915%2085%2047%2066>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
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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