[Wien] mbj and SO conflict?

[Chinedu Ekuma]

Dear Bruce,

 There is no conflict per say between mBJ and SO. It is compatible. The steps I have used severally without any error follows:
1. Do a converged self-consistent calculation using DFT +SO without mBJ.
2. Copy the necessary files from the template for mBJ. Turn on the mBJ i.e. 50 in _.grr file and follow the steps in the UG. Remember to use the PRATT mixing.

Best of luck.

Regards?
Chinedu Ekuma  Ekuma
Department of Physics and Astronomy                                               
Louisiana State University                                                   


...The Ways of God are Mysterious
                    As Always
I wish you God's PANACEA


                                   
 
 
 


________________________________
 From: bruce.tian <brucetian8080 at gmail.com>
To: wien at zeus.theochem.tuwien.ac.at 
Sent: Thursday, February 16, 2012 8:06 PM
Subject: [Wien] mbj and SO conflict?
 

Dear Prof. Blaha;

Thanks for your reply!

The email include two parts;
1.
 Calculate mbj first then add the SO. lapw0 generate the *.grr. I 
attached the final part of the *.output0-grr file in which there are a lot of * in the email. Please check it.


         PLANE WAVE CONTRIBUTION

            TOTAL=  *************


   2. CONSTANT TERMS     (H)

         SPHERE  1   Ni1         =   -14.458122
         SPHERE  2   Ni2         =   -14.458123
         SPHERE  3   O           =    -2.032486
   --------------------------------------------------------------------------------

   TOTAL VALUE =**************     (H)
:GRR  : <AVERAGE GRAD RHO / RHO>  = **********************
       ELS_POTENTIAL_AT Z=0 and Z=0.5:   0.03323   0.03323
       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
:VZERO:v0,v0c,v0x**********   0.03323********** v5,v5c,v5x**********   0.03323**********
:VZERY:v0,v0c,v0x**********   0.00000********** v5,v5c,v5x**********   0.00000**********
:VZERX:v0,v0c,v0x**********   0.07609********** v5,v5c,v5x**********   0.07609**********

Thanks!
Calculating SO first is not a good selection. At the step 'runsp_lapw -NI -i 1' one will get the error 'the energy is not converged'.

best regards  


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