[Wien] Spin orbit coupling problem

[susanta mohanta]

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.



2009/4/9 Aaron <nkleof at gmail.com>

> Thanks to Jiang and susanta. 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.
>
> Best regards,
>
> 2009/4/8 susanta mohanta <susanta.phy at gmail.com>
>
>> 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
>>
>> susanta
>>
>> 2009/4/8 Aaron <nkleof at gmail.com>
>>
>>>  Dear wien2k developers and users:
>>>
>>>     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,
>>> Aaron
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090409/1a23805c/attachment.html