Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
51
Issues
51
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
98c84f3e
Commit
98c84f3e
authored
May 24, 2016
by
Gregor Michalicek
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Added DOS related checks from inped to r_inpXML
parent
c104ae6b
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
with
35 additions
and
0 deletions
+35
-0
io/r_inpXML.F90
io/r_inpXML.F90
+35
-0
No files found.
io/r_inpXML.F90
View file @
98c84f3e
...
...
@@ -1765,6 +1765,41 @@ SUBROUTINE r_inpXML(&
IF
(
noco
%
l_mperp
)
CALL
juDFT_error
(
"LDA+U and l_mperp not implemented"
,
calledby
=
"r_inpXML"
)
END
IF
! Check DOS related stuff (from inped)
IF
((
banddos
%
ndir
.LT.
0
)
.AND..NOT.
banddos
%
dos
)
THEN
CALL
juDFT_error
(
'STOP banddos: the inbuild dos-program <0'
//&
' can only be used if dos = true'
,
calledby
=
"r_inpXML"
)
END
IF
IF
((
banddos
%
ndir
.LT.
0
)
.AND.
banddos
%
dos
)
THEN
IF
(
banddos
%
e1_dos
-
banddos
%
e2_dos
.LT.
1e-3
)
THEN
CALL
juDFT_error
(
"STOP banddos: no valid energy window for "
//&
"internal dos-program"
,
calledby
=
"r_inpXML"
)
END
IF
IF
(
banddos
%
sig_dos
.LT.
0
)
THEN
CALL
juDFT_error
(
"STOP DOS: no valid broadening (sig_dos) for "
//&
"internal dos-PROGRAM"
,
calledby
=
"r_inpXML"
)
END
IF
END
IF
IF
(
banddos
%
vacdos
)
THEN
IF
(
.NOT.
banddos
%
dos
)
THEN
CALL
juDFT_error
(
"STOP DOS: only set vacdos = .true. if dos = .true."
,
calledby
=
"r_inpXML"
)
END
IF
IF
(
.NOT.
vacuum
%
starcoeff
.AND.
(
vacuum
%
nstars
.NE.
1
))
THEN
CALL
juDFT_error
(
"STOP banddos: if stars = f set vacuum=1"
,
calledby
=
"r_inpXML"
)
END
IF
IF
(
vacuum
%
layers
.LT.
1
)
THEN
CALL
juDFT_error
(
"STOP DOS: specify layers if vacdos = true"
,
calledby
=
"r_inpXML"
)
END
IF
DO
i
=
1
,
vacuum
%
layers
IF
(
vacuum
%
izlay
(
i
,
1
)
.LT.
1
)
THEN
CALL
juDFT_error
(
"STOP DOS: all layers must be at z>0"
,
calledby
=
"r_inpXML"
)
END
IF
END
DO
END
IF
! Calculate missing kpts parameters
WRITE
(
*
,
*
)
'Post processing of input: k-points'
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment