[Wien] Charge convergence
Laurence Marks
L-marks at northwestern.edu
Tue Jul 11 21:50:20 CEST 2017
Several things immediately:
a) What is the :WARNING due to? Do "grep -e :WARN *scf", you should
never ignore them.
b) It is making relatively large changes in the atom position -- worth
seeing what they are.
c) The GREED is small, it should not normally be.
On Tue, Jul 11, 2017 at 2:31 PM, Luis Ogando <lcodacal at gmail.com> wrote:
> 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
>> >> _______________________________________________
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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
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
--
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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