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 <[email protected]> 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 <[email protected]>: >> >> 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 <[email protected]> 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 <[email protected]>: >> >> >> >> 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 <[email protected]> >> >> 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 >> >> [email protected] >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> SEARCH the MAILING-LIST at: >> >> http://www.mail-archive.com/[email protected]/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 >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/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 _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
