[Wien] Charge convergence
Luis Ogando
lcodacal at gmail.com
Tue Jul 11 21:31:59 CEST 2017
Dear Prof. Marks,
Here is the output :
:DIRP : |MSR1a|= 1.353E-02 |PRATT|= 1.465E-02 ANGLE= 79.7 DEGREES
:DIRQ : |MSR1a|= 1.677E-03 |PRATT|= 1.281E-02 ANGLE= 93.1 DEGREES
:DIR : |MSR1a|= 1.364E-02 |PRATT|= 1.946E-02 ANGLE= 82.6 DEGREES
:FRMSA: (mRyd/au) 0.639 0.737 RMS (au) 7.37E-04 MAX 1.49E-03
:F-condition (mRyd/au) 2.000 T
:MIX : MSD1a REGULARIZATION: 5.25E-06 GREED: 0.022 Newton 1.00
0.85
:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71234888
:DIS : CHARGE DISTANCE ( 0.0015217 for atom 33 spin 1)
0.0002284
:PLANE: INTERSTITIAL TOTAL 6.45327 DISTAN 5.045E-02 %
:CHARG: CLM CHARGE /ATOM 1.55937 DISTAN 9.661E-03 %
:DIRM : MEMORY 8/8 RESCALES 4.81 1.88 RED 1.079 PRED 0.834 NEXT 0.819
:DIRA : |MSR1a|= 2.749E-02 |PRATT|= 1.207E-02 ANGLE= 96.4 DEGREES
:DIRP : |MSR1a|= 2.675E-02 |PRATT|= 1.567E-02 ANGLE= 77.8 DEGREES
:DIRQ : |MSR1a|= 3.360E-03 |PRATT|= 1.506E-02 ANGLE= 92.1 DEGREES
:DIR : |MSR1a|= 2.696E-02 |PRATT|= 2.174E-02 ANGLE= 81.5 DEGREES
:FRMSA: (mRyd/au) 0.643 0.748 RMS (au) 1.47E-03 MAX 2.96E-03
:F-condition (mRyd/au) 2.000 F
:MIX : MSD1a REGULARIZATION: 4.91E-06 GREED: 0.022 LMStep 0.28 1.55
Step
:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71254328
:DIS : CHARGE DISTANCE ( 0.0012525 for atom 33 spin 1)
0.0001933
:PLANE: INTERSTITIAL TOTAL 6.45329 DISTAN 4.818E-02 %
:CHARG: CLM CHARGE /ATOM 1.55937 DISTAN 8.128E-03 %
:DIRM : MEMORY 8/8 RESCALES 4.58 1.76 RED 0.928 PRED 0.819 NEXT 0.834
:DIRA : |MSR1a|= 2.089E-02 |PRATT|= 1.112E-02 ANGLE= 92.0 DEGREES
:DIRP : |MSR1a|= 2.058E-02 |PRATT|= 1.423E-02 ANGLE= 79.0 DEGREES
:DIRQ : |MSR1a|= 2.808E-03 |PRATT|= 1.267E-02 ANGLE= 102.2 DEGREES
:DIR : |MSR1a|= 2.077E-02 |PRATT|= 1.906E-02 ANGLE= 83.0 DEGREES
:FRMSA: (mRyd/au) 0.631 0.728 RMS (au) 1.18E-03 MAX 2.35E-03
:F-condition (mRyd/au) 2.000 F
:MIX : MSD1a REGULARIZATION: 4.63E-06 GREED: 0.022 LMStep 0.56 1.34
Step
:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71277695
:DIS : CHARGE DISTANCE ( 0.0014560 for atom 33 spin 1)
0.0002067
:PLANE: INTERSTITIAL TOTAL 6.45332 DISTAN 4.941E-02 %
:CHARG: CLM CHARGE /ATOM 1.55937 DISTAN 8.675E-03 %
:DIRM : MEMORY 8/8 RESCALES 4.36 1.65 RED 1.036 PRED 0.834 NEXT 0.799
:DIRA : |MSR1a|= 2.054E-02 |PRATT|= 1.072E-02 ANGLE= 94.5 DEGREES
:DIRP : |MSR1a|= 2.057E-02 |PRATT|= 1.391E-02 ANGLE= 77.1 DEGREES
:DIRQ : |MSR1a|= 2.854E-03 |PRATT|= 1.353E-02 ANGLE= 96.6 DEGREES
:DIR : |MSR1a|= 2.077E-02 |PRATT|= 1.941E-02 ANGLE= 81.5 DEGREES
:FRMSA: (mRyd/au) 0.648 0.755 RMS (au) 1.24E-03 MAX 2.48E-03
:F-condition (mRyd/au) 2.000 F
:MIX : MSD1a REGULARIZATION: 3.58E-06 GREED: 0.022 LMStep 0.62 1.32
Step
:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71298286
:DIS : CHARGE DISTANCE ( 0.0014130 for atom 33 spin 1)
0.0002016
:PLANE: INTERSTITIAL TOTAL 6.45336 DISTAN 4.946E-02 %
:CHARG: CLM CHARGE /ATOM 1.55937 DISTAN 8.530E-03 %
:DIRM : MEMORY 8/8 RESCALES 4.48 1.73 RED 0.998 PRED 0.799 NEXT 0.819
:DIRA : |MSR1a|= 2.041E-02 |PRATT|= 1.138E-02 ANGLE= 91.9 DEGREES
:DIRP : |MSR1a|= 2.005E-02 |PRATT|= 1.431E-02 ANGLE= 75.4 DEGREES
:DIRQ : |MSR1a|= 2.692E-03 |PRATT|= 1.330E-02 ANGLE= 91.6 DEGREES
:DIR : |MSR1a|= 2.023E-02 |PRATT|= 1.954E-02 ANGLE= 79.6 DEGREES
:FRMSA: (mRyd/au) 0.658 0.762 RMS (au) 1.18E-03 MAX 2.38E-03
:F-condition (mRyd/au) 2.000 F
:MIX : MSD1a REGULARIZATION: 3.72E-06 GREED: 0.022 LMStep 0.72 1.27
Step
:ENE : *WARNING** TOTAL ENERGY IN Ry = -5118.71317174
Any suggestion or just wait a little ?
Thank you !
All the best,
Luis
2017-07-11 16:20 GMT-03:00 Laurence Marks <L-marks at northwestern.edu>:
> tail -n 200000 *.scf $1 | 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 -n 50
>
> On Tue, Jul 11, 2017 at 1:20 PM, Luis Ogando <lcodacal at gmail.com> wrote:
> > Dear Prof. Marks,
> >
> > Thank you very much for your explanation.
> > Unfortunatelly, I am stil using Wien2k 14.2, without the "Check"
> command.
> > Anyway, I can wait for the charge convergence (for a while). If it
> takes
> > too long and nothing bad happens, I will "kill" the optimization.
> > Thank you again.
> > All the best,
> > Luis
> >
> >
> > 2017-07-11 13:13 GMT-03:00 Laurence Marks <L-marks at northwestern.edu>:
> >>
> >> It is possible for :ENE (Energy, -ec) to seem to converge, but has not
> >> -- so it is always wise IMO to also use the charge converge (:DIS,
> >> -cc). A value of .0004130 is probably OK, I suggest using the "Check"
> >> command which gives more information. (Peter added it to version 16,
> >> presumably 17 as well as a command Check-mixing.)
> >>
> >> From the variational principle, the density converges more slowly than
> >> the energy. Depending upon what you are trying to do your charge
> >> convergence may be fine. For something like phonons it probably is
> >> not. I will note that very good charge convergence often requires good
> >> k-mesh, RKMAX etc, more than is needed for a routine calculation.
> >>
> >> N.B., with more atoms charge convergence can be harder to achieve --
> >> and less important.
> >>
> >> On Tue, Jul 11, 2017 at 9:40 AM, Luis Ogando <lcodacal at gmail.com>
> wrote:
> >> > Dear Prof. Marks and Wien2k community,
> >> >
> >> > Good afternoon !
> >> > Just a curiosity about the charge convergence criteria. I am
> >> > optimizing a
> >> > supercell and the charge convergence limit I am using is 0.001. The
> same
> >> > numerical value for the energy convergence.
> >> > The energy is finally converged, but the charge is not despite the
> >> > fact
> >> > that its change is below the limit in the last 10 iterations.
> >> >
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 1 0.001 -.0002028
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0006007
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 1 0.001 -.0002590
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0007240
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0008640
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0005344
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0005217
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0002525
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0004560
> >> > CarbazoleLDAopt.dayfile::CHARGE convergence: 0 0.001 .0004130
> >> >
> >> > If I am not wrong, the convergence is achieved after 3 consecutive
> >> > iterations with changes below the limit, but in my case this is
> >> > happening
> >> > for more than 10 iterations without convergence.
> >> > Could you please kindly explain what may be happening ?
> >> > Thank you !
> >> > Luis
> >> >
> >>
> >>
> >>
> >> --
> >> 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
> >> _______________________________________________
> >> Wien mailing list
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> >> SEARCH the MAILING-LIST at:
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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
> _______________________________________________
> Wien mailing list
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