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 <jccon...@icp.csic.es
<mailto:jccon...@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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--
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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