[Wien] optical property

[M.Y.Wu]

Dear ML,

I didn't get any clue from ML for my last question. I post it again. And I 
got a question on optical property simulation.

I am studying on PrMnO3 system with wien2k. With  spin polarized 
runsp_lapw, I got reasonable result. "reasonable" here means the spin 
moment of Mn is reasonable. But with runsp_lapw -so or runsp_lapw -orb, it 
is difficult to converge and even if it converges, the spin moment of Mn is 
very low. Can someone tell me where i am wrong? Is it because the k-points 
is not enough (I used only 18 k-ponits, Pnma space group, 
NONEQUIV.ATOMS:  4 ) and how much should I use in the case like this?

" I did runsp_lapw -so or runsp_lapw -orb after runsp_lapw converged"

runsp_lapw result


--- ENE -----------
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254554
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254445
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254510
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254482
:ENE  : ********** TOTAL ENERGY IN Ry =       -84938.254585
--- DIS -----------
:DIS  :  CHARGE DISTANCE       0.0039470
:DIS  :  CHARGE DISTANCE       0.0016599
:DIS  :  CHARGE DISTANCE       0.0014089
:DIS  :  CHARGE DISTANCE       0.0012397
:DIS  :  CHARGE DISTANCE       0.0008409
--- MMTOT -----------
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54999
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54963
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54685
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54487
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   22.54370
--- MMI002 -----------
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.13088
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.13085
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.13022
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.12959
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    3.12914


--------------------------------------------------runsp_lapw -orb result



:ENE  : ********** TOTAL ENERGY IN Ry =       -84786.519165
:ENE  : ********** TOTAL ENERGY IN Ry =       -84786.519169
:ENE  : ********** TOTAL ENERGY IN Ry =       -84786.519271

:DIS  :  CHARGE DISTANCE       0.0039345
:DIS  :  CHARGE DISTANCE       0.0036926
:DIS  :  CHARGE DISTANCE       0.0017191

:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   11.42843
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   11.50079
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL   =   11.50922

:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.01539
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.01762
:MMI002: MAGNETIC MOMENT IN SPHERE   2    =    0.01789

----------------------------------------------------------------inorb file

   1  1 0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
   2 1 2                          iatom nlorb, lorb
   0                              nsic 0..AFM, 1..SIC, 2..HFM
    0.59 0.07                      U J (Ry)
---------------------------------------------------------------
indm file

-9.                      Emin cutoff energy
  1                       number of atoms for which density matrix is 
calculated
  2  1  2      dtto for 2nd atom, repeat NATOM times
  0 0           r-index, (l,s)index
=================================================
Question on optical property part:

while I do x joint with switch 4, there is no problem. But while I try 
switch 6 for adding intraband contributions, I got error in x kram.


Input/Output Error 148: Invalid character

    In Procedure: main program
         At Line: 82

       Statement: Formatted READ
            Unit: 10
    Connected To: tic.joint
            Form: Formatted
          Access: Sequential
Records Read   : 1
Records Written: 0

Current I/O Buffer:

    Energy  [eV]   Im(eps)xx      Im(eps)zz      Re(eps)xx
                                       !


End of diagnostics

0.001u 0.001s 0:00.00 0.0%      0+0k 0+0io 163pf+0w
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~inopt file~~~~~~~~~~~~`100 1        number of k-points, first 
k-point
-5.0 2.2      Emin, Emax for matrix elements
3             number of choices (columns in *outmat) - 0: MME into case.mme
1             Re xx
2             Re yy
3             Re zz
OFF           ON/OFF   writes MME to unit 4

~~~~~~~~~~~~~~~~~ injoint file~~~~~~~~~~~~~~~```
     1   43                    : LOWER AND UPPER BANDINDEX
    0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
      6                        : SWITCH
      2                        : NUMBER OF COLUMNS
    0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

~~~~~~~inkram file~~~~~~
   0.1    Gamma: broadening of interband spectrum
   0.0    energy shift (scissors operator)
   1      add intraband contributions? yes/no: 1/0
  12.60   plasma frequencies  (from joint, opt 6)
   0.20   Gammas for Drude terms
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~`
How do i get plasma frequencies from joint?

I would appreciate if any one of you can help me.

Best regards,

Mengyue