[Wien] convergence problem

Thu Oct 5 17:20:46 CEST 2017

Dear Bhamu,

In most cases like this, the problem is that the physical model is wrong.

I am not 100% certain, but I very strongly suspect that the issues are
related to the valence states of the Pr, Zr and Mn with the Pr being the
worst. With the setup you used I am almost certain that the 4f of the Pr is
causing problems, and without either -orb or -eece the states will sit at
the fermi energy and mess everything up. Straight GGA for 4f is a disaster.

You also have the problem of what magnetic ordering is relevant.

I suggest that you first check (look up) the relevant magnetic ordering and
4f of the compound (literature + PrMnO3 calculations) and use either -eece
or -orb for the Pr and (perhaps) the Mn. You can then setup the appropriate
doped structure with close to the right occupancies/ordering. If it is
Zr(III) in the doped compound then you will need -eece or -orb for the Zr.

On Thu, Oct 5, 2017 at 9:54 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com> wrote:

> Dear Prof. Peter and Marks,
>
> I am running the attached structure (Zr doped PrMnO3) with default
> parameters "--red 3 -vxc 19 -ecut -6.403 shifted mesh of 200 k-points with
> -sp"
>
> SCF completer 131 cycles (too much) and in 132 it stopped with error:  **
> LAPW1 crashed!
> 1.198u 21.458s 2:11:35.14 0.2%    0+0k 0+2720io 0pf+0w
> error: command   $lapw1para -up uplapw1.def   failed
>
> >   stop error
>
> Detailed analysis is here (for more information, how ENE, FOR and FER
> conversing is sending in another email):
>
> I tried to reduce mixing factor, TEMPS 0.004 but scf trend shows that it
> is also not helpful.
>
> Could you please guide me how to get converge this?
>
>
>
> :RANK :  ACTIVE   8.98/12 =  74.80 %
> :DIRM :  MEMORY 12/8  RESCALE  236.61 RED  0.56 PRED  0.37 NEXT  0.42
> BETA  0.62
> :DIRP :  |MSR1|= 2.157E-01 |PRATT|= 2.763E+00 ANGLE=  74.4 DEGREES
> :DIRQ :  |MSR1|= 4.590E-01 |PRATT|= 3.681E+00 ANGLE=  68.4 DEGREES
> :DIRT :  |MSR1|= 5.072E-01 |PRATT|= 4.602E+00 ANGLE=  70.4 DEGREES
> :ENE  : ********** TOTAL ENERGY IN Ry =      -147386.21009523
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6534085348
> :DIS  :  CHARGE DISTANCE       (  0.364147 for atom    3 spin 1)
> 0.078844
> :PLANE:  INTERSTITIAL TOTAL      9.34144 RMS  1.177E+00 , 1.993E-01 %
> :CHARG:  CLM CHARGE   /ATOM     47.65498 RMS  3.683E+00 , 4.052E-01 %
> :RANK :  ACTIVE   9.19/12 =  76.61 %
> :DIRM :  MEMORY 12/8  RESCALE  234.80 RED  0.79 PRED  0.42 NEXT  0.42
> BETA  0.63
> :DIRP :  |MSR1|= 5.192E-01 |PRATT|= 2.186E+00 ANGLE=  80.3 DEGREES
> :DIRQ :  |MSR1|= 1.169E+00 |PRATT|= 2.897E+00 ANGLE=  76.1 DEGREES
> :DIRT :  |MSR1|= 1.279E+00 |PRATT|= 3.629E+00 ANGLE=  77.5 DEGREES
> :ENE  : ********** TOTAL ENERGY IN Ry =      -147386.20914860
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6532593401
> :DIS  :  CHARGE DISTANCE       (  0.154233 for atom    3 spin 1)
> 0.039416
> :PLANE:  INTERSTITIAL TOTAL      9.34150 RMS  6.201E-01 , 1.050E-01 %
> :CHARG:  CLM CHARGE   /ATOM     47.65532 RMS  1.790E+00 , 1.970E-01 %
> :RANK :  ACTIVE   8.85/11 =  80.41 %
> :DIRM :  MEMORY 11/8  RESCALE  234.63 RED  0.50 PRED  0.42 NEXT  0.41
> BETA  0.81
> :DIRP :  |MSR1|= 2.604E-01 |PRATT|= 1.151E+00 ANGLE=  74.5 DEGREES
> :DIRQ :  |MSR1|= 5.870E-01 |PRATT|= 1.408E+00 ANGLE=  69.5 DEGREES
> :DIRT :  |MSR1|= 6.422E-01 |PRATT|= 1.819E+00 ANGLE=  71.6 DEGREES
> :ENE  : ********** TOTAL ENERGY IN Ry =      -147386.20864545
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6528776337
> :DIS  :  CHARGE DISTANCE       (  0.141896 for atom    3 spin 1)
> 0.029867
> :PLANE:  INTERSTITIAL TOTAL      9.34158 RMS  5.138E-01 , 8.698E-02 %
> :CHARG:  CLM CHARGE   /ATOM     47.65567 RMS  1.764E+00 , 1.942E-01 %
> :RANK :  ACTIVE   8.88/10 =  88.78 %
> :DIRM :  MEMORY 10/8  RESCALE  208.68 RED  0.93 PRED  0.41 NEXT  0.44
> BETA  0.91
> :DIRP :  |MSR1|= 2.123E-01 |PRATT|= 8.478E-01 ANGLE=  72.7 DEGREES
> :DIRQ :  |MSR1|= 4.893E-01 |PRATT|= 1.388E+00 ANGLE=  73.6 DEGREES
> :DIRT :  |MSR1|= 5.334E-01 |PRATT|= 1.626E+00 ANGLE=  73.6 DEGREES
> :ENE  : ********** TOTAL ENERGY IN Ry =      -147386.20850722
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6506695124
> :DIS  :  CHARGE DISTANCE       (  0.232378 for atom    2 spin 1)
> 0.059046
> :PLANE:  INTERSTITIAL TOTAL      9.34150 RMS  7.835E-01 , 1.327E-01 %
> :CHARG:  CLM CHARGE   /ATOM     47.65520 RMS  2.469E+00 , 2.717E-01 %
> :RANK :  ACTIVE   8.62/10 =  86.20 %
> :DIRM :  MEMORY 10/8  RESCALE  205.64 RED  1.43 PRED  0.44 NEXT  0.32
> :DIRP :  |MSR1|= 1.965E-01 |PRATT|= 1.274E+00 ANGLE=  82.3 DEGREES
> :DIRQ :  |MSR1|= 4.560E-01 |PRATT|= 1.943E+00 ANGLE=  79.2 DEGREES
> :DIRT :  |MSR1|= 4.965E-01 |PRATT|= 2.323E+00 ANGLE=  80.0 DEGREES
> :ENE  : ********** TOTAL ENERGY IN Ry =      -147386.20938801
>
> Regards
> Bhamu
>
>

-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171005/03e5c3ed/attachment.html>