Commit 343ff8ef authored by Gregor Michalicek's avatar Gregor Michalicek

Fix for issue #302.

parent 93751094
...@@ -258,6 +258,9 @@ c ...@@ -258,6 +258,9 @@ c
+ '' and/or nmop(3) = 0'')') idsyst, idtype + '' and/or nmop(3) = 0'')') idsyst, idtype
WRITE (iofile,'(3(1x,i4),'' new val for nmop: '')') WRITE (iofile,'(3(1x,i4),'' new val for nmop: '')')
+ (nmop(i),i=1,3) + (nmop(i),i=1,3)
CALL juDFT_warn(
+ "k point mesh not compatible with symmetry (1)",
+ calledby='kptmop')
ELSE ELSE
WRITE (iofile,'('' values accepted unchanged'')') WRITE (iofile,'('' values accepted unchanged'')')
WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')') WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')')
...@@ -274,6 +277,9 @@ c ...@@ -274,6 +277,9 @@ c
+ '' we have set nmop(3) = 0'')') idsyst, idtype + '' we have set nmop(3) = 0'')') idsyst, idtype
WRITE (iofile,'(3(1x,i4),'' new val for nmop: '')') WRITE (iofile,'(3(1x,i4),'' new val for nmop: '')')
+ (nmop(i),i=1,3) + (nmop(i),i=1,3)
CALL juDFT_warn(
+ "k point mesh not compatible with symmetry (2)",
+ calledby='kptmop')
ELSE ELSE
WRITE (iofile,'('' values accepted unchanged'')') WRITE (iofile,'('' values accepted unchanged'')')
WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')') WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')')
...@@ -290,6 +296,9 @@ c ...@@ -290,6 +296,9 @@ c
+ '' we have set nmop(3) = 0'')') idsyst, idtype + '' we have set nmop(3) = 0'')') idsyst, idtype
WRITE (iofile,'(3(1x,i4),'' new val for nmop: '')') WRITE (iofile,'(3(1x,i4),'' new val for nmop: '')')
+ (nmop(i),i=1,3) + (nmop(i),i=1,3)
CALL juDFT_warn(
+ "k point mesh not compatible with symmetry (3)",
+ calledby='kptmop')
ELSE ELSE
WRITE (iofile,'('' values accepted unchanged'')') WRITE (iofile,'('' values accepted unchanged'')')
WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')') WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')')
...@@ -320,6 +329,9 @@ c ...@@ -320,6 +329,9 @@ c
+ '' we have set all nmop(i) = nmop(1)'')') idsyst, idtype + '' we have set all nmop(i) = nmop(1)'')') idsyst, idtype
WRITE (iofile,'(3(1x,i4),'' new val for nmop(i): '')') WRITE (iofile,'(3(1x,i4),'' new val for nmop(i): '')')
+ (nmop(i),i=1,3) + (nmop(i),i=1,3)
CALL juDFT_warn(
+ "k point mesh not compatible with symmetry (4)",
+ calledby='kptmop')
ELSE ELSE
WRITE (iofile,'('' values accepted unchanged'')') WRITE (iofile,'('' values accepted unchanged'')')
WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')') WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')')
...@@ -338,6 +350,9 @@ c ...@@ -338,6 +350,9 @@ c
+ '' we have set nmop(2) = nmop(1)'')') idsyst, idtype + '' we have set nmop(2) = nmop(1)'')') idsyst, idtype
WRITE (iofile,'(3(1x,i4),'' new val for nmop: '')') WRITE (iofile,'(3(1x,i4),'' new val for nmop: '')')
+ (nmop(i),i=1,3) + (nmop(i),i=1,3)
CALL juDFT_warn(
+ "k point mesh not compatible with symmetry (5)",
+ calledby='kptmop')
ELSE ELSE
WRITE (iofile,'('' values accepted unchanged'')') WRITE (iofile,'('' values accepted unchanged'')')
WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')') WRITE (iofile,'(3(1x,i4),14x,''nmop(i),i=1,3'')')
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment