[Pw_forum] bug: cosAC does not work with (centered) monoclinic groups using unique b axis
José C. Conesa
jcconesa at icp.csic.es
Fri Jan 26 21:10:25 CET 2018
Hi,
Now it runs OK. Thanks!
JC
El 26/01/2018 a las 20:53, Paolo Giannozzi escribió:
> "patch -p1 < file"
>
> On Fri, Jan 26, 2018 at 8:08 PM, José C. Conesa <jcconesa at icp.csic.es
> <mailto: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 <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>
>>
>>
>> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient>
>> Libre de virus. www.avast.com
>> <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient>
>>
>>
>> <#m_-3663623957443490427_m_-6946635839658223488_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> http://pwscf.org/mailman/listinfo/pw_forum
>> <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 <tel:+39%200432%20558216>, fax
>> +39-0432-558222 <tel:+39%200432%20558222>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
>> http://pwscf.org/mailman/listinfo/pw_forum
>> <http://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 <tel:+34%20915%2085%2047%2066>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> <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
>
--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766
---
El software de antivirus Avast ha analizado este correo electrónico en busca de virus.
https://www.avast.com/antivirus
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180126/ef8002a1/attachment.html>
More information about the users
mailing list