[Wien] convergence problem
Dr. K. C. Bhamu
kcbhamu85 at gmail.com
Fri Oct 6 02:35:20 CEST 2017
Dear Prof. Marks,
Thanks for nice suggestions.
I made a new structure file and will follow your advice.
I was looking for -fc with DFT+U and here:
https://www.numis.northwestern.edu/Research/Articles/2008/LDA+U_Forces.pdf
I found that we can apply forces with DFT+U.
Let you update for any progress.
Bhamu
On Thu, Oct 5, 2017 at 8:50 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:
> 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
>
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