[Wien] lstart error

[Peter Blaha]

Have you ever done a WIEN2k calculation ?
Have you tried the regular SrI2 compound without rare earth ?

Your struct file still can't be correct.

Please, copy case.struct into new directory. Use w2web for editing and 
perform the "set RMT task". Initialize properly,...

Make sure a) RMTs are between 2-2.5 bohr; b) the nn-distances are 
"correct" (compare with a simple SrI2 calculation).

....
Anurag Chaudhry schrieb:
> Hello Prof. Blaha,
> 
> Thank you very much for pointing out the problem.  I edited the struct 
> file and lstart worked just fine.
> 
> However when I come to dstart I get the following warning message
> 
>  >   dstart -c (09:20:23) DSTART ENDS
> 110.739u 2.284s 1:54.88 98.3% 0+0k 0+6io 131pf+0w
> :WARN : GMAX .lt. GMIN; You should increase GMAX in case.in2
> -----> check in  SrI2.outputd  if gmax > gmin, normalization
> Do you want to edit SrI2.in2c, increase GMAX, and rerun dstart (y/n)
> 
> so I choose "y" and try to find the file SrI2.in2.  This file doesn't 
> exist rather I have a file named SrI2.in2c and edit the file to change 
> GMAX.  But I keep getting the same warning message.  When I look up 
> SrI2.outputd file I find that it lists the following --
> 
> gmin =   60.86957
> gmax =   12.00000
> 
> even though I changed GMAX to 65.0 in SrI2.in2c file.  I do not know the 
> reason for this warning and what should I do next ?
> 
> The files SrI2.in2c is attached with this mail.  SrI2.outputd is too big 
> to be sent as an email attachment.
> 
> best regards,
> Anurag
> 
> ------------------------------------------------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Thursday, 4 December, 2008 5:45:47
> *Subject:* Re: [Wien] lstart error
> 
> 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
> --------------------------------------------------------------------------
> 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 <mailto:blaha at theochem.tuwien.ac.at>  
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