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] <mailto:[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 <tel:+34%20915%2085%2047%2066>
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