[Wien] lstart error

[Anurag Chaudhry]

Hello Everyone,

Thank you very much replying to my earlier mail.  However I still have a problem and now I have no clue how to correct it.  I would be obliged if you could help me understand the solution.

Let me explain what I intend to do.  I would like to do a calculation according to the prescription of Madsen & Novak lecture notes for determining effective U parameter for the Eu 4f electrons.  I have relaxed geometry coordinates of SrI2 doped with Eu2+ (I used VASP PBE PAW pseudopotentials to get the relaxed geometry).  So I use the utility xyz2struct and read in the atomic coordinates of the doped compound.  It has all the 24 atoms treated as non-equivalent.  Madsen & Novak notes say that for the starting density we need to do spin polarized calculations with only the impurity (Europium in my case) in the spin polarized state.  I do not know how to achieve that for Iodine atoms which seem to have one electron more in one of the spin states.  So I left that and continued with init_lapw and got stuck at the below mentioned error.

can you please help me ?  Thanks for your time and help.

The .struct file and the .inst files are attached with this mail.  

best regards,
Anurag


>   lstart(22:53:47)   SELECT XCPOT:
  recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: GGA (Wu-Cohen 2006)
13
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
-6.0
LSTART ENDS
1.165u 0.022s 0:06.57 17.9%0+0k 0+4io 0pf+0w
ERROR !!! nstop,iter,tets,test 362 2 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007
 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007 nstop,iter,tets,test 362 3 9.999999974752427E-007



      
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