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fleur
fleur
Commits
343ff8ef
Commit
343ff8ef
authored
Aug 26, 2019
by
Gregor Michalicek
2
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Fix for issue
#302
.
parent
93751094
Changes
1
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kpoints/kptmop.f
kpoints/kptmop.f
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kpoints/kptmop.f
View file @
343ff8ef
...
...
@@ -258,6 +258,9 @@ c
+
''
and/or nmop(3) = 0
''
)'
)
idsyst
,
idtype
WRITE
(
iofile
,
'(3(1x,i4),
''
new val for nmop:
''
)'
)
+
(
nmop
(
i
),
i
=
1
,
3
)
CALL
juDFT_warn
(
+
"k point mesh not compatible with symmetry (1)"
,
+
calledby
=
'kptmop'
)
ELSE
WRITE
(
iofile
,
'(
''
values accepted unchanged
''
)'
)
WRITE
(
iofile
,
'(3(1x,i4),14x,
''
nmop(i),i=1,3
''
)'
)
...
...
@@ -274,6 +277,9 @@ c
+
''
we have set nmop(3) = 0
''
)'
)
idsyst
,
idtype
WRITE
(
iofile
,
'(3(1x,i4),
''
new val for nmop:
''
)'
)
+
(
nmop
(
i
),
i
=
1
,
3
)
CALL
juDFT_warn
(
+
"k point mesh not compatible with symmetry (2)"
,
+
calledby
=
'kptmop'
)
ELSE
WRITE
(
iofile
,
'(
''
values accepted unchanged
''
)'
)
WRITE
(
iofile
,
'(3(1x,i4),14x,
''
nmop(i),i=1,3
''
)'
)
...
...
@@ -290,6 +296,9 @@ c
+
''
we have set nmop(3) = 0
''
)'
)
idsyst
,
idtype
WRITE
(
iofile
,
'(3(1x,i4),
''
new val for nmop:
''
)'
)
+
(
nmop
(
i
),
i
=
1
,
3
)
CALL
juDFT_warn
(
+
"k point mesh not compatible with symmetry (3)"
,
+
calledby
=
'kptmop'
)
ELSE
WRITE
(
iofile
,
'(
''
values accepted unchanged
''
)'
)
WRITE
(
iofile
,
'(3(1x,i4),14x,
''
nmop(i),i=1,3
''
)'
)
...
...
@@ -320,6 +329,9 @@ c
+
''
we have set all nmop(i) = nmop(1)
''
)'
)
idsyst
,
idtype
WRITE
(
iofile
,
'(3(1x,i4),
''
new val for nmop(i):
''
)'
)
+
(
nmop
(
i
),
i
=
1
,
3
)
CALL
juDFT_warn
(
+
"k point mesh not compatible with symmetry (4)"
,
+
calledby
=
'kptmop'
)
ELSE
WRITE
(
iofile
,
'(
''
values accepted unchanged
''
)'
)
WRITE
(
iofile
,
'(3(1x,i4),14x,
''
nmop(i),i=1,3
''
)'
)
...
...
@@ -338,6 +350,9 @@ c
+
''
we have set nmop(2) = nmop(1)
''
)'
)
idsyst
,
idtype
WRITE
(
iofile
,
'(3(1x,i4),
''
new val for nmop:
''
)'
)
+
(
nmop
(
i
),
i
=
1
,
3
)
CALL
juDFT_warn
(
+
"k point mesh not compatible with symmetry (5)"
,
+
calledby
=
'kptmop'
)
ELSE
WRITE
(
iofile
,
'(
''
values accepted unchanged
''
)'
)
WRITE
(
iofile
,
'(3(1x,i4),14x,
''
nmop(i),i=1,3
''
)'
)
...
...
Gregor Michalicek
@micha
mentioned in issue
#302 (closed)
·
Aug 26, 2019
mentioned in issue
#302 (closed)
mentioned in issue #302
Toggle commit list
Gregor Michalicek
@micha
mentioned in commit
feaed53c
·
Aug 26, 2019
mentioned in commit
feaed53c
mentioned in commit feaed53c02d65a855c166d0d77cc44114cb247bf
Toggle commit list
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