"patch -p1 < file" On Fri, Jan 26, 2018 at 8:08 PM, José C. Conesa <[email protected]> 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 <[email protected]> > 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> >> >> >> >> <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 >> [email protected] >> 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 <+39%200432%20558216>, fax +39-0432-558222 > <+39%200432%20558222> > > > > _______________________________________________ > Pw_forum mailing > [email protected]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 <+34%20915%2085%2047%2066> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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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