[交流] 在线答疑:Wien2k的问题

I have a problem about spin-orbit coupling calculation. I followed the
procedure listed below:
1) Do a general scf calculation:  runsp_lapw -eece -it0 -p -i 100 -ec
0.000001 -NI
2) initso
3) runsp_lapw -so -eece -dm -it0 -p -i 100 -ec 0.000001 -NI
But the calculation stoped with following message in step 3:

>   stop error: the required input file hybrid.indmc for the next step could
not be found

Do I need .indmc file? I didn't find any description of this file in
user-guide.
Any advice is appreciated.

Best regards,

The LAPWSO will always generate complex Kohn-Sham vectors even for
systems with inverse symmetry, so the input files for lapw2 and lapwdm
will be always in2c and indmc, respectively.
"c"  is automatically added to  case.in2  by initso, but for "dmat" you
have to add it by yourself.

You have to provide case.indm, case.indmc and case.inorb and edit it
properly and then do initso_lapw and then run the command.
for just spinorbit coupling run runsp_lapw -so  -orb -i 100 -ec 0.0001 -cc
0.0001 -fc 1.0.hope this helps

Thanks to ***and **. Then how to prepare case.indmc? Simply copy
another case.indm and add "c" to its filename? I hope someone give an
description or reference about the content of this file.

Yes. case.indmc is same as case.indm. Just make a copy of it.

case.indm can be edited like these.........
1st line ...no chanfe
2nd line no of atoms for which spin orbit coupling to be added
For third and subsequent lines, index of atom (see your struct file e.g. 1,
2 etc)
last line ,no change (see user guide for specific case to edit this line)

here i have give n an example for my case which contains 5 inequivalent
atoms, and i have added SO for one orbital and that is f(l=3).

-9                                     emin cutoff
5                                       no of
atms........................(see case.indm in src_templates)
1   1   3                            index of 1st atom, ..............
2   1   3
3   1   3
4   1   3
5    1  3
0 0    rindex

just give the same copy in case.indmc (as spin orbit is complex) and edit
your case.inorb accordingly.hope this will help.

Originally posted by fansw1129 at 2008-12-2 20:42:
估计是编译器没有装好