Commit bfc028cf authored by Daniel Wortmann's avatar Daniel Wortmann

Added Gustavs fix for IO of enpara file

parent 952e6cc9
List of BUGS/ things not tested or implemented:
-omp bug in vmtxc oder xcall
-MPI version not compiling
-DOS IO missing
-DOS IO needs testing
-Wannier part
-Hybrid functionals
-vdW
......
......@@ -31,7 +31,7 @@
WRITE (40,FMT=8035) jspin,enpara%enmix(jspin)
WRITE (40,FMT=8036)
8035 FORMAT (5x,'energy parameters for spin ',i1,' mix=',f10.6)
8035 FORMAT (5x,'energy parameters for spin ',i1,' mix=',f10.6)
8036 FORMAT (t6,'atom',t15,'s',t24,'p',t33,'d',t42,'f')
DO n = 1,atoms%ntype
WRITE (6,FMT=8040) n, (enpara%el0(l,n,jspin),l=0,3),&
......@@ -87,7 +87,7 @@
!--> first line contains mixing parameter!
enpara%enmix(jsp) = 0.0
READ (40,FMT ='(39x,f10.6)',iostat=io_err) enpara%enmix(jsp)
READ (40,FMT ='(48x,f10.6)',iostat=io_err) enpara%enmix(jsp)
IF (io_err /= 0) THEN
!use defaults
enpara%lchange(:,:,jsp)=.false.
......
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