Re: [Wien] Question on convergence of charged state
My response about metals and MSR1a was short, so for others as well let me clarify. The PORT optimizer works on the Born-Oppenheimer surface, I.e. it uses the forces for a converged density. MSR1a simultaneously optimizes the positions and densities. There will be a change in the density drho due to a change in an atomic position of dx. In MSR1a the convergence of the density will be about drho when the atomic positions have converged to dx. One way to thing about this is via C=drho/dx. For insulators C is typically small, there are no free states at the Fermi energy. For metals C is typically much larger, and by metal I mean anything with many unoccupied states at the Fermi energy. Hence for insulators the density converges better than it does with metals. And, to confuse everything further, MSR1a is not really using the forces that appear at the bottom of case.scfm (case.scf). These are the sum of two terms, the true forces F_t and ones due to the density not being converged F_nc. The later go to zero when the density converges, so are larger for metals. MSR1a uses simplex gradients, and can somewhat separate the two -- if it did not it would not work. My observation is that for metals F_t is often much smaller than F_nc near the solution, so switching from MSR1a to MSR1 when the displacements are small (converged positions) leads to a drop in the forces. Unfortunately we don't currently have a good independent method of separating F_t & F_nc, so the knowing when MSR1a should be stopped is an unsolved problem. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Feb 23, 2016 06:45, "Laurence Marks" wrote: > OK, I guess I did do MSR1a+charge. > > I don't think there is an issue, just switch to MSR1. For insulators MSR1a > often converges the charge & forces very well. For metals a -cc of 0.001 is > more normal, and you probably have a metal (degenerate semiconductor) due > to the charge. > > --- > Professor Laurence Marks > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > http://www.numis.northwestern.edu > Corrosion in 4D http://MURI4D.numis.northwestern.edu > Partner of the CFW 100% gender equity project, www.cfw.org/100-percent > Co-Editor, Acta Cryst A > > On Feb 22, 2016 22:21, "Hu, Wenhao" wrote: > >> Hi, Professor Marks: >> >> The following is the results from the label of :NEC: >> >> :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 813.99598 Valence >> :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96208 >> :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 >> :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00092 Valence >> :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96207 >> :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 >> :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00091 Valence >> :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96207 >> :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 >> :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00063 Valence >> >> About the charged state of defects in diamond, transitions among >> different charged states are possible to show up depending on the location >> of the Fermi energy. You can think about the nitrogen vacancy center, which >> has two stable states, i.e. neutral and -1 charged. The latter is proved to >> exhibit a spin one ground state. Even though the supercell calculations >> have some flaws, my calculations so far qualitatively show a similar result >> in some charged isolated vacancy depending on various factors. The charged >> electron should be delocalized, but I can’t confirm the extent without a >> converged results. The thing I can confirm is that the magnetic moment are >> all from the defect level. Or maybe I didn’t get your question very well. >> If any other information about my calculation is needed, please let me know. >> >> Thank you very much for your help. I really appreciate it. >> >> Wenhao >> ___ >> Wien mailing list >> Wien@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 >> > ___ Wien mailing list Wien@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
Re: [Wien] Question on convergence of charged state
OK, I guess I did do MSR1a+charge. I don't think there is an issue, just switch to MSR1. For insulators MSR1a often converges the charge & forces very well. For metals a -cc of 0.001 is more normal, and you probably have a metal (degenerate semiconductor) due to the charge. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Feb 22, 2016 22:21, "Hu, Wenhao" wrote: > Hi, Professor Marks: > > The following is the results from the label of :NEC: > > :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 813.99598 Valence > :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96208 > :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 > :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00092 Valence > :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96207 > :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 > :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00091 Valence > :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96207 > :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 > :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00063 Valence > > About the charged state of defects in diamond, transitions among different > charged states are possible to show up depending on the location of the > Fermi energy. You can think about the nitrogen vacancy center, which has > two stable states, i.e. neutral and -1 charged. The latter is proved to > exhibit a spin one ground state. Even though the supercell calculations > have some flaws, my calculations so far qualitatively show a similar result > in some charged isolated vacancy depending on various factors. The charged > electron should be delocalized, but I can’t confirm the extent without a > converged results. The thing I can confirm is that the magnetic moment are > all from the defect level. Or maybe I didn’t get your question very well. > If any other information about my calculation is needed, please let me know. > > Thank you very much for your help. I really appreciate it. > > Wenhao > ___ > Wien mailing list > Wien@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 > ___ Wien mailing list Wien@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
Re: [Wien] Question on convergence of charged state
Hi, Professor Marks: The following is the results from the label of :NEC: :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 813.99598 Valence :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00092 Valence :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00091 Valence :NEC01: NUCLEAR AND ELECTRONIC CHARGE814.0 813.96207 :NEC02: NUCLEAR AND ELECTRONIC CHARGE814.0 814.0 :NEC03: NUCLEAR AND ELECTRONIC CHARGE814.0 814.00063 Valence About the charged state of defects in diamond, transitions among different charged states are possible to show up depending on the location of the Fermi energy. You can think about the nitrogen vacancy center, which has two stable states, i.e. neutral and -1 charged. The latter is proved to exhibit a spin one ground state. Even though the supercell calculations have some flaws, my calculations so far qualitatively show a similar result in some charged isolated vacancy depending on various factors. The charged electron should be delocalized, but I can’t confirm the extent without a converged results. The thing I can confirm is that the magnetic moment are all from the defect level. Or maybe I didn’t get your question very well. If any other information about my calculation is needed, please let me know. Thank you very much for your help. I really appreciate it. Wenhao ___ Wien mailing list Wien@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
Re: [Wien] Question on convergence of charged state
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 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)2.8243.209 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)3.6533.950 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)5.3255.625 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)2.7263.911 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 > 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 5 *.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. > _
Re: [Wien] Question on convergence of charged state
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)2.8243.209 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)3.6533.950 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)5.3255.625 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)2.7263.911 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 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 5 *.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. ___ Wien mailing list Wien@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
Re: [Wien] Question on convergence of charged state
N.B., I assume that you are doing something more than a vacancy -- why should that be charged? On Mon, Feb 22, 2016 at 6:36 PM, Laurence Marks 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 5 *.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. > > > On Mon, Feb 22, 2016 at 5:45 PM, Hu, Wenhao wrote: > >> Hi, all: >> >> I met some convergence issue when I made the charged state calculation. >> The situation is, when I made a charged state calculation, the SCF can’t >> achieve convergence. But in all neutral and most charged states, this issue >> won’t show up but only in certain charged states. For your convenience, the >> calculation I’m making is an isolated vacancy on diamond surface. I >> observed that the defect levels tend to be highly unlocalized which makes >> the related bands very dispersive. In this sense, the magnetic moment >> exhibits to be highly unstable: >> >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.53572 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.18060 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.10316 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.11329 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.11916 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.04368 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.06194 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.22852 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.24276 >> :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.20449 >> >> Also, By checking the :DIS label: >> >> :DIS : CHARGE DISTANCE ( 0.0591612 for atom 49 spin 1) >> 0.0126272 >> :DIS : CHARGE DISTANCE ( 0.1016792 for atom 49 spin 1) >> 0.0145533 >> :DIS : CHARGE DISTANCE ( 0.0768202 for atom 49 spin 1) >> 0.0186368 >> :DIS : CHARGE DISTANCE ( 0.0771968 for atom 49 spin 1) >> 0.0136267 >> :DIS : CHARGE DISTANCE ( 0.0825579 for atom 49 spin 1) >> 0.0120297 >> :DIS : CHARGE DISTANCE ( 0.0805263 for atom 49 spin 1) >> 0.0113403 >> :DIS : CHARGE DISTANCE ( 0.0750162 for atom 49 spin 1) >> 0.0110824 >> :DIS : CHARGE DISTANCE ( 0.0710646 for atom 49 spin 1) >> 0.0105623 >> :DIS : CHARGE DISTANCE ( 0.0486714 for atom 49 spin 1) >> 0.0087271 >> :DIS : CHARGE DISTANCE ( 0.0630542 for atom 49 spin 1) >> 0.0120210 >> >> the atom 49 (surface C on the edge of unit cell) seems to be the issue. I >> doubted it’s due to the k mesh I’m using is too coarse. Thus, I tried a >> finer k mesh (increase from 3x3x2 to 5x5x2) but it didn't make a difference >> still. Before using a finer k mesh, can anyone give a suggestion on this? >> If any other information about my calculation is needed, please let me know. >> >> thanks! >> Wenhao >> >> >> ___ >> Wien mailing list >> Wien@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 > -- 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@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
Re: [Wien] Question on convergence of charged state
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 5 *.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. On Mon, Feb 22, 2016 at 5:45 PM, Hu, Wenhao wrote: > Hi, all: > > I met some convergence issue when I made the charged state calculation. > The situation is, when I made a charged state calculation, the SCF can’t > achieve convergence. But in all neutral and most charged states, this issue > won’t show up but only in certain charged states. For your convenience, the > calculation I’m making is an isolated vacancy on diamond surface. I > observed that the defect levels tend to be highly unlocalized which makes > the related bands very dispersive. In this sense, the magnetic moment > exhibits to be highly unstable: > > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.53572 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.18060 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.10316 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.11329 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.11916 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.04368 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.06194 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.22852 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.24276 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.20449 > > Also, By checking the :DIS label: > > :DIS : CHARGE DISTANCE ( 0.0591612 for atom 49 spin 1) > 0.0126272 > :DIS : CHARGE DISTANCE ( 0.1016792 for atom 49 spin 1) > 0.0145533 > :DIS : CHARGE DISTANCE ( 0.0768202 for atom 49 spin 1) > 0.0186368 > :DIS : CHARGE DISTANCE ( 0.0771968 for atom 49 spin 1) > 0.0136267 > :DIS : CHARGE DISTANCE ( 0.0825579 for atom 49 spin 1) > 0.0120297 > :DIS : CHARGE DISTANCE ( 0.0805263 for atom 49 spin 1) > 0.0113403 > :DIS : CHARGE DISTANCE ( 0.0750162 for atom 49 spin 1) > 0.0110824 > :DIS : CHARGE DISTANCE ( 0.0710646 for atom 49 spin 1) > 0.0105623 > :DIS : CHARGE DISTANCE ( 0.0486714 for atom 49 spin 1) > 0.0087271 > :DIS : CHARGE DISTANCE ( 0.0630542 for atom 49 spin 1) > 0.0120210 > > the atom 49 (surface C on the edge of unit cell) seems to be the issue. I > doubted it’s due to the k mesh I’m using is too coarse. Thus, I tried a > finer k mesh (increase from 3x3x2 to 5x5x2) but it didn't make a difference > still. Before using a finer k mesh, can anyone give a suggestion on this? > If any other information about my calculation is needed, please let me know. > > thanks! > Wenhao > > > ___ > Wien mailing list > Wien@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 ___ Wien mailing list Wien@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
[Wien] Question on convergence of charged state
Hi, all: I met some convergence issue when I made the charged state calculation. The situation is, when I made a charged state calculation, the SCF can’t achieve convergence. But in all neutral and most charged states, this issue won’t show up but only in certain charged states. For your convenience, the calculation I’m making is an isolated vacancy on diamond surface. I observed that the defect levels tend to be highly unlocalized which makes the related bands very dispersive. In this sense, the magnetic moment exhibits to be highly unstable: :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.53572 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.18060 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.10316 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.11329 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.11916 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = -0.04368 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.06194 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.22852 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.24276 :MMTOT: SPIN MAGNETIC MOMENT IN CELL =0.20449 Also, By checking the :DIS label: :DIS : CHARGE DISTANCE ( 0.0591612 for atom 49 spin 1) 0.0126272 :DIS : CHARGE DISTANCE ( 0.1016792 for atom 49 spin 1) 0.0145533 :DIS : CHARGE DISTANCE ( 0.0768202 for atom 49 spin 1) 0.0186368 :DIS : CHARGE DISTANCE ( 0.0771968 for atom 49 spin 1) 0.0136267 :DIS : CHARGE DISTANCE ( 0.0825579 for atom 49 spin 1) 0.0120297 :DIS : CHARGE DISTANCE ( 0.0805263 for atom 49 spin 1) 0.0113403 :DIS : CHARGE DISTANCE ( 0.0750162 for atom 49 spin 1) 0.0110824 :DIS : CHARGE DISTANCE ( 0.0710646 for atom 49 spin 1) 0.0105623 :DIS : CHARGE DISTANCE ( 0.0486714 for atom 49 spin 1) 0.0087271 :DIS : CHARGE DISTANCE ( 0.0630542 for atom 49 spin 1) 0.0120210 the atom 49 (surface C on the edge of unit cell) seems to be the issue. I doubted it’s due to the k mesh I’m using is too coarse. Thus, I tried a finer k mesh (increase from 3x3x2 to 5x5x2) but it didn't make a difference still. Before using a finer k mesh, can anyone give a suggestion on this? If any other information about my calculation is needed, please let me know. thanks! Wenhao ___ Wien mailing list Wien@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
