[Wien] Question on convergence of charged state
Laurence Marks
L-marks at northwestern.edu
Tue Feb 23 03:49:19 CET 2016
Two suggestions:
a) Do "grep -e :NEC *.scf | tail" and post the result. I am not certain
that I implemented charged cells with MSR1a.
b) Do "touch .minstop". The forces are low, and there are many
approximations with charged cell calculations so the errors with these (and
the functional) will swamp the energy changes.
N.B., I am still not convinced about your physics, I would expect no spin
and delocalized charges. There is no particular reason they should sit at a
vacancy, plus which should diamond be charged?
On Mon, Feb 22, 2016 at 8:35 PM, Hu, Wenhao <wenhao-hu at uiowa.edu> wrote:
> Hi, Professor Marks:
>
> The information from the command you provided is as follows:
>
>
> -------------------------------------------------------------------------------------------------------
> :DIS : CHARGE DISTANCE ( 0.0491517 for atom 49 spin 1)
> 0.0083933
> :PLANE: INTERSTITIAL TOTAL 11.73512 DISTAN 5.593E-01 %
> :CHARG: CLM CHARGE /ATOM 2.21276 DISTAN 1.814E-01 %
> :DIRM : MEMORY 10/10 RESCALES 8.34 9.08 RED 0.614 PRED 0.322 NEXT 0.515
> :DIRA : |MSR1a|= 2.797E-02 |PRATT|= 2.230E-01 ANGLE= 113.5 DEGREES
> :DIRP : |MSR1a|= 2.688E-02 |PRATT|= 2.738E-01 ANGLE= 85.5 DEGREES
> :DIRQ : |MSR1a|= 2.316E-02 |PRATT|= 2.850E-01 ANGLE= 77.3 DEGREES
> :DIR : |MSR1a|= 3.548E-02 |PRATT|= 3.952E-01 ANGLE= 81.6 DEGREES
> :FRMSA: (mRyd/au) 2.824 3.209 RMS (au) 3.49E-04 MAX 1.15E-03
> :F-condition (mRyd/au) 0.500 F
> :MIX : MSE1a REGULARIZATION: 7.03E-06 GREED: 0.048 Newton 1.00 0.10
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -10214.29929714
> :DIS : CHARGE DISTANCE ( 0.0462410 for atom 49 spin 1)
> 0.0083777
> :PLANE: INTERSTITIAL TOTAL 11.73533 DISTAN 5.458E-01 %
> :CHARG: CLM CHARGE /ATOM 2.21276 DISTAN 1.759E-01 %
> :DIRM : MEMORY 10/10 RESCALES 8.75 8.82 RED 1.049 PRED 0.515 NEXT 0.489
> :DIRA : |MSR1a|= 4.091E-02 |PRATT|= 2.759E-01 ANGLE= 49.9 DEGREES
> :DIRP : |MSR1a|= 5.346E-02 |PRATT|= 2.801E-01 ANGLE= 111.3 DEGREES
> :DIRQ : |MSR1a|= 4.654E-02 |PRATT|= 2.764E-01 ANGLE= 133.3 DEGREES
> :DIR : |MSR1a|= 7.088E-02 |PRATT|= 3.935E-01 ANGLE= 120.8 DEGREES
> :FRMSA: (mRyd/au) 3.653 3.950 RMS (au) 5.23E-04 MAX 1.45E-03
> :F-condition (mRyd/au) 0.500 F
> :MIX : MSE1a REGULARIZATION: 6.51E-06 GREED: 0.050 Newton 1.00 0.17
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -10214.30126681
> :DIS : CHARGE DISTANCE ( 0.0546224 for atom 49 spin 1)
> 0.0111830
> :PLANE: INTERSTITIAL TOTAL 11.73531 DISTAN 7.019E-01 %
> :CHARG: CLM CHARGE /ATOM 2.21276 DISTAN 2.360E-01 %
> :DIRM : MEMORY 10/10 RESCALES 8.75 8.90 RED 1.359 PRED 0.489 NEXT 0.467
> :DIRA : |MSR1a|= 3.835E-01 |PRATT|= 4.024E-01 ANGLE= 105.1 DEGREES
> :DIRP : |MSR1a|= 2.117E-01 |PRATT|= 3.604E-01 ANGLE= 58.2 DEGREES
> :DIRQ : |MSR1a|= 1.660E-01 |PRATT|= 3.708E-01 ANGLE= 40.5 DEGREES
> :DIR : |MSR1a|= 2.690E-01 |PRATT|= 5.170E-01 ANGLE= 51.3 DEGREES
> :FRMSA: (mRyd/au) 5.325 5.625 RMS (au) 4.63E-03 MAX 1.67E-02
> :F-condition (mRyd/au) 0.500 F
> :MIX : MSE1a REGULARIZATION: 4.87E-06 GREED: 0.046 Newton 1.00 0.72
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -10214.30353561
> :DIS : CHARGE DISTANCE ( 0.0797259 for atom 49 spin 1)
> 0.0199414
> :PLANE: INTERSTITIAL TOTAL 11.73474 DISTAN 9.959E-01 %
> :CHARG: CLM CHARGE /ATOM 2.21273 DISTAN 3.275E-01 %
> :DIRM : MEMORY 10/10 RESCALES 8.70 9.08 RED 1.145 PRED 0.467 NEXT 0.334
> :DIRA : |MSR1a|= 4.493E-01 |PRATT|= 2.194E-01 ANGLE= 81.6 DEGREES
> :DIRP : |MSR1a|= 3.142E-01 |PRATT|= 5.084E-01 ANGLE= 66.6 DEGREES
> :DIRQ : |MSR1a|= 2.695E-01 |PRATT|= 5.145E-01 ANGLE= 68.6 DEGREES
> :DIR : |MSR1a|= 4.140E-01 |PRATT|= 7.233E-01 ANGLE= 67.6 DEGREES
> :FRMSA: (mRyd/au) 2.726 3.911 RMS (au) 5.37E-03 MAX 1.85E-02
> :F-condition (mRyd/au) 0.500 F
> :MIX : MSE1a REGULARIZATION: 9.67E-06 GREED: 0.042 Newton 1.00 0.81
> :ENE : *WARNING** TOTAL ENERGY IN Ry = -10214.33684451
>
> -------------------------------------------------------------------------------------------------------
>
> The reason why I’m looking at charged state is that I want to compare
> their stabilities and associated magnetic states. Thank you very much for
> your help. If any more information is needed, please let me know.
>
> Regards,
> Wenhao
>
> On Mon, Feb 22, 2016 at 6:36 PM, Laurence Marks <l-ma... at northwestern.edu>
> wrote:
>
> > I assume that you have correctly changed the number of electrons in both
> > case.in2(c) and case.inm.
> >
> > Beyond that, please execute and send me the output (or the list)
> >
> > tail -n 50000 *.scf | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS -e
> > :ENE -e :CHARG -e PRATT \
> > -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \
> > grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \
> > tail -44
> >
> > Without some more information about what is going on it is impossible to
> > say anything beyond vague and probably incorrect general statements.
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--
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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