[Wien] optical properties calculations?

[Jian-Xin Zhu]

Dear Peter, 

Thanks for the clarification. 
I put in some further comments below.  

On Oct 17, 2010, at 11:55 PM, Peter Blaha wrote:

> 
>> For the cases of non-spinpolarized spin-orbit coupling, I can also take the following procedure to do the calculations ---
>> 
>> First change TOT to FERMI  and also use TETRA with a value of 101.0 in case.in2c
>> 
>>>   (run_lapw) options: -so -s lapw1 -e lcore -p
>> Thu Oct 14 21:44:00 MDT 2010>  (x) lapw1 -p
>> Thu Oct 14 21:46:18 MDT 2010>  (x) lapwso -p
>> Thu Oct 14 21:49:23 MDT 2010>  (x) lapw2 -c -so -p
>> Thu Oct 14 21:49:28 MDT 2010>  (x) lcore
>> Thu Oct 14 21:58:23 MDT 2010>  (x) opticc -so -p
>> Thu Oct 14 22:05:58 MDT 2010>  (x) joint
>> Thu Oct 14 22:30:37 MDT 2010>  (x) kram
>> 
>> Is there anything wrong with my procedure?
> 
> Yes. You have to follow the advice in the UG.
> 


For this, it is not obvious to me at first glance. 
I then look into the definition files for optic, joint, kram in my procedure, 

for optic, the definition file optic.def contains

...
10,'/home/jxzhu/scratch/test.vectorso'   ,      'OLD',  'UNFORMATTED',  0
11,'/home/jxzhu/scratch/test.vectorsodn'  ,   'UNKNOWN'  , 'UNFORMATTED' ,0
18,'test.vsp'      ,      'OLD',    'FORMATTED',  0
19,'test.vspdn'     ,    'UNKNOWN' , 'FORMATTED',  0
...


If I use the "tricks" provided in UG, the definition file was named upoptic.def, which contains 

...
10,'/home/jxzhu/scratch/test.vectorsoup'   ,      'OLD',  'UNFORMATTED',  0
11,'/home/jxzhu/scratch/test.vectorsodn'  ,   'UNKNOWN'  , 'UNFORMATTED' ,0
18,'test.vspup'      ,      'OLD',    'FORMATTED',  0
19,'test.vspdn'     ,    'UNKNOWN' , 'FORMATTED',  0
...

Since in the steps of "tricks", we do 

cp case.vsp case.vspup
cp case.vsp case.vspdn
cp case.vectorso case.vectorsoup

It means case.vectorso is identical to case.vectorsoup, 
and case.vsp is identical to case.vspup.




Similarly, for joint, the definition file from my procedure is joint.def. It contains

...
 4,'test.weight' ,  'OLD','FORMATTED',  0
...

while, for joint, the definition file from the "tricks" used in UD is upjoint.def and it contains 

...
 4,'test.weightup' ,  'OLD','FORMATTED',  0
...

But in the steps of "tricks", we do 

cp case.weight case.weightup 

Again it means case.weight is identical to case.weightup. 


I then check from my procedure that the file case.vectorso and case.vectorsodn are not-empty 
and their file size is the same. These two files are in the scratch folder.

However, when I check the files case.vsp and case.vspdn, the file case.vspdn 
does  exist in the working directory but with empty content. 
Is this the reason that my procedure will cause the problem? 

If so, I can simply add one additional step
cp case.vsp case.vspdn
in my procedure to solve the problem? 

Thanks for the help. 

Jianxin

P.S.: I am beginning to compare the results from these two procedures to see the tricky things 
more  closely. 








>> Can I understand the purpose of the tricks mentioned in UG is to "  "mimick" a spin polarized calculation "?
>> 
>> BTW, I did not use p-1/2 "relaticvistic" LOs in LAPWSO as warned in the UG.
>> 
>> Does the current version of "OPTICS" now support  p-1/2 "relativistic" LOs?
> 
> No.
> 
> 
> 
>> That's great. Will the following procedure do the job when a spin-polarized spin-coupling LDA+U case is considered?
>> 
>> 
>> First change TOT to FERMI  and also use TETRA with a value of 101.0 in case.in2c
>> 
>> runsp_lapw -so -orb -s lapw1 -e lcore
>> x opticc -so -up
>> x joint -up
>> x kram -up
>> 
>> Please note I only add the "-orb" option in the line
>> runsp_lapw -so -orb -s lapw1 -e lcore
>> 
> 
> Ok.
> 
>> For the "forced" non-spin polarized spin-orbit coupling LDA+U case, I
>> would simply replace the runsp_lapw by runsp_c_lapw. Does it make sense?
> 
> Yes.
> -- 
> 
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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-- 
###############################
Jian-Xin Zhu, Ph.D
Theoretical Division, MS B262
Los Alamos National Laboratory
Los Alamos, New Mexico 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Email (main): jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
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