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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
This commit is contained in:
giannozz 2011-06-16 15:43:28 +00:00
parent 15b5cbc3f5
commit 0a4d5a9225
4 changed files with 19 additions and 11 deletions
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20
PW/input.f90
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@ -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

2
PW/symm_base.f90
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@ -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

2
doc-def/INPUT_PW.def
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@ -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)

6
flib/latgen.f90
View File

@ -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
!