mirror of https://gitlab.com/QEF/q-e.git
ibrav=13 (one face centered monoclinic) vectors changed again.
The rectangular base (a,b) is centered while the monoclinic angle<>90 is between b and c. Problem pointed out by Young-Su Lee @ mit . SdG git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3430 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
parent
c29cecb4fe
commit
5835a2c225
10
Doc/INPUT_PW
10
Doc/INPUT_PW
|
@ -1165,7 +1165,7 @@ COLLECTIVE_VARS
|
||||||
12 Monoclinic P celldm(2)=b/a,celldm(3)=c/a,
|
12 Monoclinic P celldm(2)=b/a,celldm(3)=c/a,
|
||||||
celldm(4)=cos(ab)
|
celldm(4)=cos(ab)
|
||||||
13 Monoclinic base-centered celldm(2)=b/a,celldm(3)=c/a,
|
13 Monoclinic base-centered celldm(2)=b/a,celldm(3)=c/a,
|
||||||
celldm(4)=cos(ab)
|
celldm(4)=cos(bc)
|
||||||
14 Triclinic celldm(2)= b/a,
|
14 Triclinic celldm(2)= b/a,
|
||||||
celldm(3)= c/a,
|
celldm(3)= c/a,
|
||||||
celldm(4)= cos(bc),
|
celldm(4)= cos(bc),
|
||||||
|
@ -1235,10 +1235,10 @@ COLLECTIVE_VARS
|
||||||
|
|
||||||
base centered monoclinic
|
base centered monoclinic
|
||||||
=============================
|
=============================
|
||||||
a1 = (a/2*sin(gamma), a/2*cos(gamma)-b/2, 0),
|
a1 = ( a/2, b/2, 0 ),
|
||||||
a2 = (a/2*sin(gamma), a/2*cos(gamma)+b/2, 0),
|
a2 = ( -a/2, b/2, 0 ),
|
||||||
a3 = (0, 0, c)
|
a3 = ( 0, c*cos(alpha), c*sin(alpha) )
|
||||||
where gamma is the angle between axis a and b
|
where alpha is the angle between axis b and c
|
||||||
|
|
||||||
triclinic
|
triclinic
|
||||||
=============================
|
=============================
|
||||||
|
|
|
@ -243,11 +243,12 @@ subroutine latgen(ibrav,celldm,a1,a2,a3,omega)
|
||||||
if (abs(celldm(4))>=1.d0) call errore ('latgen', 'wrong celldm(4)', ibrav)
|
if (abs(celldm(4))>=1.d0) call errore ('latgen', 'wrong celldm(4)', ibrav)
|
||||||
!
|
!
|
||||||
sen = sqrt( 1.d0 - celldm(4) ** 2 )
|
sen = sqrt( 1.d0 - celldm(4) ** 2 )
|
||||||
a1(1) = 0.5 * celldm(1) * sen
|
a1(1) = 0.5 * celldm(1)
|
||||||
a1(2) = 0.5 * celldm(1) * (celldm(4) - celldm(2))
|
a1(2) = a1(1) * celldm(2)
|
||||||
a2(1) = 0.5 * celldm(1) * sen
|
a2(1) =-a1(1)
|
||||||
a2(2) = 0.5 * celldm(1) * (celldm(4) + celldm(2))
|
a2(2) = a1(2)
|
||||||
a3(3) = celldm(1) * celldm(3)
|
a3(2) = celldm(1) * celldm(3) * celldm(4)
|
||||||
|
a3(3) = celldm(1) * celldm(3) * sen
|
||||||
!
|
!
|
||||||
else if (ibrav == 14) then
|
else if (ibrav == 14) then
|
||||||
!
|
!
|
||||||
|
|
Loading…
Reference in New Issue