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Anoop Chandran
fleur
Commits
5574f2c8
Commit
5574f2c8
authored
Aug 12, 2019
by
Gregor Michalicek
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Add by default unfoldingBand XML element to inp.xml
parent
cb277e74
Changes
3
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3 changed files
with
10 additions
and
1 deletion
+10
-1
inpgen/set_inp.f90
inpgen/set_inp.f90
+2
-1
io/w_inpXML.f90
io/w_inpXML.f90
+4
-0
main/fleur_init.F90
main/fleur_init.F90
+4
-0
No files found.
inpgen/set_inp.f90
View file @
5574f2c8
...
...
@@ -136,7 +136,7 @@
atoms
%
ulo_der
=
0
ch_rw
=
'w'
sym
%
namgrp
=
'any '
banddos
%
dos
=
.false.
;
banddos
%
l_mcd
=
.false.
;
banddos
%
unfoldband
=
.FALSE.
;
input
%
secvar
=
.false.
banddos
%
dos
=
.false.
;
banddos
%
l_mcd
=
.false.
;
input
%
secvar
=
.false.
input
%
vchk
=
.false.
;
input
%
cdinf
=
.false.
input
%
l_bmt
=
.false.
;
input
%
eonly
=
.false.
input
%
gauss
=
.false.
;
input
%
tria
=
.false.
...
...
@@ -164,6 +164,7 @@
input
%
ldauLinMix
=
.FALSE.
;
input
%
ldauMixParam
=
0.05
;
input
%
ldauSpinf
=
1.0
input
%
l_wann
=
.FALSE.
input
%
numBandsKPoints
=
240
banddos
%
unfoldband
=
.FALSE.
;
banddos
%
s_cell_x
=
1
;
banddos
%
s_cell_y
=
1
;
banddos
%
s_cell_z
=
1
!+odim
oneD
%
odd
%
mb
=
0
;
oneD
%
odd
%
M
=
0
;
oneD
%
odd
%
m_cyl
=
0
;
oneD
%
odd
%
chi
=
0
;
oneD
%
odd
%
rot
=
0
...
...
io/w_inpXML.f90
View file @
5574f2c8
...
...
@@ -665,6 +665,10 @@ SUBROUTINE w_inpXML(&
390
FORMAT
(
' <vacuumDOS layers="'
,
i0
,
'" integ="'
,
l1
,
'" star="'
,
l1
,
'" nstars="'
,
i0
,
'" locx1="'
,
f0.5
,
'" locy1="'
,
f0.5
,
'" locx2="'
,
f0.5
,
'" locy2="'
,
f0.5
,
'" nstm="'
,
i0
,
'" tworkf="'
,
f0.5
,
'"/>'
)
WRITE
(
fileNum
,
390
)
vacuum
%
layers
,
input
%
integ
,
vacuum
%
starcoeff
,
vacuum
%
nstars
,
vacuum
%
locx
(
1
),
vacuum
%
locy
(
1
),
vacuum
%
locx
(
2
),
vacuum
%
locy
(
2
),
vacuum
%
nstm
,
vacuum
%
tworkf
! <unfoldingBand unfoldBand="F" supercellX="1" supercellY="1" supercellZ="1"/>
395
FORMAT
(
' <unfoldingBand unfoldBand="'
,
l1
,
'" supercellX="'
,
i0
,
'" supercellY="'
,
i0
,
'" supercellZ="'
,
i0
,
'"/>'
)
WRITE
(
fileNum
,
395
)
banddos
%
unfoldband
,
banddos
%
s_cell_x
,
banddos
%
s_cell_y
,
banddos
%
s_cell_z
! <plotting iplot="F" score="F" plplot="F"/>
400
FORMAT
(
' <plotting iplot="'
,
l1
,
'" score="'
,
l1
,
'" plplot="'
,
l1
,
'"/>'
)
WRITE
(
fileNum
,
400
)
sliceplot
%
iplot
,
input
%
score
,
sliceplot
%
plpot
...
...
main/fleur_init.F90
View file @
5574f2c8
...
...
@@ -163,7 +163,11 @@
banddos
%
l_mcd
=
.FALSE.
banddos
%
e_mcd_lo
=
-10.0
banddos
%
e_mcd_up
=
0.0
banddos
%
unfoldband
=
.FALSE.
banddos
%
s_cell_x
=
1
banddos
%
s_cell_y
=
1
banddos
%
s_cell_z
=
1
noco
%
l_mtNocoPot
=
.FALSE.
...
...
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