[Wien] lstart error

[Peter Blaha]

I looked into your struct file.
You have atomic sphere radii of 0.25 ????

Bohr/ang conversion in the wrong direction ???

SrI2_Eu
P   LATTICE,NONEQUIV.ATOMS: 24
MODE OF CALC=RELA unit=bohr
  28.761640 15.533550 14.928840 90.000000 90.000000 90.000000
ATOM   1: X=0.00712103 Y=0.05457065 Z=0.03480993
           MULT= 1          ISPLIT= 8
Eu         NPT=  781  R0=0.00001000 RMT=   0.26      Z: 63.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000
ATOM   2: X=0.02556402 Y=0.06698790 Z=0.09830546
           MULT= 1          ISPLIT= 8
Sr1        NPT=  781  R0=0.00001000 RMT=   0.25      Z: 38.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                      0.0000000 1.0000000 0.0000000
                      0.0000000 0.0000000 1.0000000

Anurag Chaudhry schrieb:
> 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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-- 

                                       P.Blaha
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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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