[Wien] Charge convergence
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Jul 11 21:56:26 CEST 2017
You are doing a structure optimization via MSR1a (-min)
Why should the optimization stop when -cc is fulfilled ?
It will continue until the forces are small enough and the atoms are not
moved much anymore.
:FRMSA shows that your 2 mRy criterium is not fulfilled 3 times in a
row, because atoms are still moving.
Since :ENE is still decreasing, I'd let it run until :ENE does not
decrease anymore.
PS: Termination of a MSR1a minimization is a bit tricky and not always
"save". In some cases it converges much too good (final forces much
smaller than the requested 2mRy, in others it can be that it seems to be
converged, but after stopping the atoms the converged forces might be
bigger than the 2mRy.
It depends a lot on your system, but your molecule seems to be "simple".
Am 11.07.2017 um 21:31 schrieb Luis Ogando:
> 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
> <mailto: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
> <mailto: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 <mailto: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
> <mailto: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 <http://www.numis.northwestern.edu> ;
> Corrosion in 4D:
> >> MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu>
> >> Partner of the CFW 100% program for gender equity,
> www.cfw.org/100-percent <http://www.cfw.org/100-percent>
> >> Co-Editor, Acta Cryst A
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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 <http://www.numis.northwestern.edu> ;
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> <http://MURI4D.numis.northwestern.edu>
> Partner of the CFW 100% program for gender equity,
> www.cfw.org/100-percent
> Co-Editor <http://www.cfw.org/100-percent Co-Editor>, Acta Cryst A
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