Commit a51815e2 authored by giannozz's avatar giannozz

Merge branch 'space_groups' into 'develop'

Wyckoff positions

See merge request !202
parents 6b078d30 0e3686c5
......@@ -10,6 +10,7 @@ New in development version:
* XDM now works also for USPP and norm-conserving PP
Problems fixed in development version (+ = in qe-6.3-backports as well) :
+ Some space groups were missing
+ Random MPI crashes with DFT+U due to small discrepancies between values
of Hubbard occupancies on different processors
+ Variable-cell optimization wasn't working with Tkatchenko-Scheffler vdW
......
......@@ -36,6 +36,8 @@ CONTAINS
tau=1.d5
SELECT CASE (space_group_number)
CASE (1, 4, 7, 9, 19, 29, 33, 76, 78, 144, 145, 169, 170)
! groups having only one set of positions "Na x y z": do nothing
CASE (2) !P-1
CALL wypos_2 ( wp, tau )
CASE (3) !P2
......@@ -302,11 +304,11 @@ CONTAINS
CALL wypos_141( wp, inp, origin_choice, tau )
CASE (142) !I4(1)/acd
CALL wypos_142( wp, inp, origin_choice, tau )
CASE(143) !P3
CASE (143) !P3
CALL wypos_143( wp, inp, tau )
CASE (146) !R3
CALL wypos_146( wp, inp, rhombohedral, tau )
CASE(147) !P-3
CASE (147) !P-3
CALL wypos_147( wp, inp, tau )
CASE (148) !R-3
CALL wypos_148( wp, inp, rhombohedral, tau )
......
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