From 0a4d5a92256386104132af54b9393915d85fd6b6 Mon Sep 17 00:00:00 2001
From: giannozz <giannozz@c92efa57-630b-4861-b058-cf58834340f0>
Date: Thu, 16 Jun 2011 15:43:28 +0000
Subject: [PATCH] ibrav=-12 (as 12 with a and c axis orthogonal) seems to work

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7882 c92efa57-630b-4861-b058-cf58834340f0
---
 PW/input.f90         | 20 ++++++++++++++------
 PW/symm_base.f90     |  2 +-
 doc-def/INPUT_PW.def |  2 +-
 flib/latgen.f90      |  6 +++---
 4 files changed, 19 insertions(+), 11 deletions(-)

diff --git a/PW/input.f90 b/PW/input.f90
index 8b50d490c..a395cf84c 100644
--- a/PW/input.f90
+++ b/PW/input.f90
@@ -1303,18 +1303,26 @@ SUBROUTINE iosys()
      celldm_(2) = b / a
      celldm_(3) = c / a
      !
-     IF ( ibrav_ /= 14 ) THEN
-        !
-        ! ... trigonal and monoclinic lattices
-        !
-        celldm_(4) = cosab
-     ELSE
+     IF ( ibrav_ == 14 ) THEN
         !
         ! ... triclinic lattice
         !
         celldm_(4) = cosbc
         celldm_(5) = cosac
         celldm_(6) = cosab
+        !
+     ELSE IF ( ibrav_ ==-12 ) THEN
+        !
+        ! ... monoclinic P lattice, unique axis b
+        !
+        celldm_(5) = cosac
+        !
+     ELSE
+        !
+        ! ... trigonal and monoclinic lattices, unique axis c
+        !
+        celldm_(4) = cosab
+        !
      ENDIF
      !
   ELSEIF ( celldm_(1) /= 0.D0 .and. a /= 0.D0 ) THEN
diff --git a/PW/symm_base.f90 b/PW/symm_base.f90
index cee586425..59b1fedca 100644
--- a/PW/symm_base.f90
+++ b/PW/symm_base.f90
@@ -726,7 +726,7 @@ SUBROUTINE set_sym_bl(ibrav, symm_type)
      CALL hexsym( )
      symm_type='hexagonal'
      !
-  ELSE IF ( ( ibrav >= 1 .AND. ibrav <= 14 ) .OR. &
+  ELSE IF ( ( ibrav >= 1 .AND. ibrav <= 14 ) .OR. (ibrav == -12 ) .OR. &
             ( ibrav == 0 .AND. symm_type == 'cubic' ) ) THEN
      !
      ! ... here for the cubic bravais lattice
diff --git a/doc-def/INPUT_PW.def b/doc-def/INPUT_PW.def
index a74e10f2a..3fd8c9673 100644
--- a/doc-def/INPUT_PW.def
+++ b/doc-def/INPUT_PW.def
@@ -372,7 +372,7 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw.x
                    11          Orthorhombic body-centered      celldm(2)=b/a,celldm(3)=c/a
                    12          Monoclinic P, unique axis c     celldm(2)=b/a,celldm(3)=c/a,
                                                                celldm(4)=cos(ab)
-                  -12          Monoclinic P, uniqe axis b      celldm(2)=b/a,celldm(3)=c/a,
+                  -12          Monoclinic P, unique axis b     celldm(2)=b/a,celldm(3)=c/a,
                                                                celldm(5)=cos(ac)
                    13          Monoclinic base-centered        celldm(2)=b/a,celldm(3)=c/a,
                                                                celldm(4)=cos(ab)
diff --git a/flib/latgen.f90 b/flib/latgen.f90
index 5645d626a..aeb7949ca 100644
--- a/flib/latgen.f90
+++ b/flib/latgen.f90
@@ -1,5 +1,5 @@
 !
-! Copyright (C) 2001-2003 PWSCF group
+! Copyright (C) 2001-2011 Quantum ESPRESSO group
 ! This file is distributed under the terms of the
 ! GNU General Public License. See the file `License'
 ! in the root directory of the present distribution,
@@ -247,8 +247,8 @@ subroutine latgen(ibrav,celldm,a1,a2,a3,omega)
      sen=sqrt(1.d0-celldm(5)**2)
      a1(1)=celldm(1)
      a2(2)=celldm(1)*celldm(2)
-     a3(1)=celldm(1)*celldm(3)*sen
-     a3(3)=celldm(1)*celldm(3)*celldm(5)
+     a3(1)=celldm(1)*celldm(3)*celldm(5)
+     a3(3)=celldm(1)*celldm(3)*sen
      !
   else if (ibrav == 13) then
      !