[Wien] What RKmax and k-points I should take for the system LiGaTe2?

[Muhammad Shahzad Yasin]

Respected Wien2k user,

This is my first email to the mailing list.
I am doing DFT calculations for LiGaTe2. 

As per FAQ of Wien2k for a system having Li, RKmax 4.5 is enough: http://susi.theochem.tuwien.ac .at/reg_user/faq/rkmax.html
I wanted to optimize this value and performed  optimization for LiGaTe2.
I used two different kpoints: 500 and 1000 in FBZ for RKMax optimization and RKmax=7 for k-point optimization.


I am worried as the optimized value of RKmax obtained 9-10.5 and RKmax k-point optimization curve is not properly conversed and both the optimization  parameters, RKmax and k-points are certainly too high.



Below are my optimized parameters:


1. At k-points 500:

***********************
============================
  rkmax:    |     Etotal:
===========|================ 
        
    4.5      -62173.36830033
    5.0      -62173.71216556
    5.5      -62173.91107680
    6.0      -62174.01784370
    6.5      -62174.07321427
    7.0      -62174.10037058
    7.5      -62174.11295891
    8.0      -62174.11860895
    8.5      -62174.12108970
    9.0      -62174.12214200
    9.5      -62174.12257779
    10.0      -62174.12275904
    10.5      -62174.12284153
press RETURN to continue



   rkmax:      |     d_E:
===============|============== ===== 
#   rKmax    |  d-Energy 
   5.0         .34386523000000000000  
   5.5         .19891124000000000000  
   6.0         .10676690000000000000  
   6.5         .05537057000000000000  
   7.0         .02715631000000000000  
   7.5         .01258833000000000000  
   8.0         .00565004000000000000  
   8.5         .00248075000000000000  
   9.0         .00105230000000000000  
   9.5         .00043579000000000000  
   10.0         .00018125000000000000  
   10.5         .00008249000000000000 


2. At kpoints 1000K


***********************
============================
  rkmax:    |     Etotal:
===========|================ 
        
    4.5      -62173.36682006
    5.0      -62173.71256762
    5.5      -62173.91087725
    6.0      -62174.01776660
    6.5      -62174.07338946
    7.0      -62174.10035670
    7.5      -62174.11295604
    8.0      -62174.11860749
    8.5      -62174.12108649
    9.0      -62174.12213685
press RETURN to continue



   rkmax:      |     d_E:
===============|============== ===== 
#   rKmax    |  d-Energy 
   5.0         .34574756000000000000  
   5.5         .19830963000000000000  
   6.0         .10688935000000000000  
   6.5         .05562286000000000000  
   7.0         .02696724000000000000  
   7.5         .01259934000000000000  
   8.0         .00565145000000000000  
   8.5         .00247900000000000000  
   9.0         .00105036000000000000 

3. k-point optimization at RKMax 7


============================
  Kpoint:  |     Etotal:
===========|================ 
        
    200      -62174.10034523
    250      -62174.10038947
    350      -62174.10037058
    550      -62174.10034257
    750      -62174.10038607
    1000      -62174.10035670
    1350      -62174.10037359
    1750      -62174.10037990
press RETURN to continue



   Kpoint     |     d_E:
==============|=============== ==== 
#   Kpoint    |  d-Energy 
   250         .00004424000000000000  
   350         .00001889000000000000  
   550         .00002801000000000000  
   750         .00004350000000000000  
   1000         .00002937000000000000  
   1350         .00001689000000000000  
   1750         .00000631000000000000

Sir, could you please help me what is wrong here and what RKmax and k-points I should take for the system LiGaTe2?


Regards
Mr. Shahzad 
PhD Scholar
GC University, Lahore
Pakistan
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