Re: [Wien] convergence problem :: runsp_c_lapw
Looking on your case.scf file it is rather clear that NOTHING is correct. I'll illustrate some of my "analysis" for pedagogical reasons, which is hopefully helpful also for others. One should really try to "READ AND UNDERSTAND" every single number in this scf file and CHECK THE NUMBERS IF THEY ARE PLAUSIBLE. I can see that you have 12 Sm atoms in your structure (and many B) and: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sm1 :e__0001: OVERALL ENERGY PARAMETER IS0.2490 OVERALL BASIS SET ON ATOM IS LAPW :E0_0001: E( 0)=0.2490 APW+lo :E0_0001: E( 0)= -2.4678 E(BOTTOM)= -2.861 E(TOP)= -2.074 4 5 170 LOCAL ORBITAL :E1_0001: E( 1)= -0.9351 E(BOTTOM)= -1.621 E(TOP)= -0.249 3 4 166 APW+lo :E1_0001: E( 1)=0.2490 LOCAL ORBITAL :E3_0001: E( 3)=0.5504 E(BOTTOM)=0.402 E(TOP)=0.698 0 1 129 APW+lo :E2_0001: E( 2)=0.2490 E(BOTTOM)=0.080 E(TOP)= -200.000 2 -197 APW+lo This tells me that you should find 12 Sm-s eigenvalues around -2.5 and 12*3=36 Sm-p eigenvalues around -0.9. The eigenvalue list contains those eigenvalues, but in addition there are 11 eigenvalues around -0.6 EIG1: -2.4155326 -2.4155314 -2.3843317 -2.3843304 -2.3748427 :EIG6: -2.3748415 -2.3568118 -2.3564927 -2.3147676 -2.3147673 :EIG00011: -2.3078123 -2.3078121 -0.9883348 -0.9883193 -0.9555305 :EIG00016: -0.9555160 -0.9418705 -0.9418570 -0.9325269 -0.9289614 :EIG00021: -0.9289614 -0.9289544 -0.9289544 -0.9212251 -0.8957374 :EIG00026: -0.8955851 -0.8950323 -0.8950323 -0.8950244 -0.8950244 :EIG00031: -0.8880392 -0.8880392 -0.8880351 -0.8880351 -0.8808041 :EIG00036: -0.8805569 -0.8675999 -0.8675999 -0.8660532 -0.8660532 :EIG00041: -0.8348295 -0.8348295 -0.8348283 -0.8348283 -0.8270829 :EIG00046: -0.8270829 -0.8270757 -0.8270757 -0.6746033 -0.6745923 :EIG00051: -0.6567444 -0.6566515 -0.6452657 -0.6423593 -0.6375798 :EIG00056: -0.6304925 -0.6218711 -0.6121139 -0.6048921 -0.2962034 :EIG00061: -0.2957519 -0.2755786 -0.2622561 -0.2468627 -0.2260104 From where should they be ? B states are not at this energy and 11 states are immediately suspicious ??? These must be "wrong" (ghostband) states. PS: This "counting" works of course only for the deep lying semicore states. You cannot do the same thing for the "real valence" states (closer to EF) --- Also the analysis of scf2 shows: :POS001: ATOM -1 POSITION = 0.0 0.0 0.15275 MULTIPLICITY = 2 ZZ= 62.000 Sm1 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.325388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.9850 2.6885 0.0999 3.5516 0.8947 1.7937 0. 0.0164 0.0336 0.0105 0.0394 0. Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.9645 -2.41422.6273 -0.95440.0006 -0.94150.0003 -0.8634 ^^^^ So the Sm s and p states are at the expected energies and if you check all other atoms, you do not find any large charge around -0.6 -- In addition in the scf file I find: :FER : F E R M I - ENERGY(TETRAH.M.)= 0.3587774860 :NOE : NUMBER OF ELECTRONS = 390.000 :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 193.022103 ??? this :CHA should be exactly 390 / 2 = 195. ??? and therefore :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1074.0 1070.35728 So you are "missing" 3.6 electrons. --- In your scf file I can find the second EF :FER : F E R M I - ENERGY(TETRAH.M.)= -0.7665217348 but then: :NOE : NUMBER OF ELECTRONS = 90.000 Why 90 ??? it should be again 390. This comes from case.in2eece, which is produced automatically from case.in2c. It seems that there NE is for some reason too far on the left side and thus the script cuts away the "3" of 390. --- In essence: Start over in new directories with your struct file, but with a new initialization. Try to run: runsp_c_lapw runsp_c_lapw -so runsp_c_lapw -eece runsp_c_lapw -eece -so The difference between the last two calculations should be "minor". Also using -orb instead of -eece should give MINOR differences in partial charges, eigenvalues, Always use the LAST wien2k version, in particular do NOT mix scripts from different versions. runsp_c and runeece are VERY different and they have been bug fixed in 13.1 and would not work in 12.1 The "update" section of www.wien2k.at has even a note for 13.1: runeece_lapw (bug-fix for runsp_c); runsp_c_lapw (fix for -eece); In my version I updated runsp_c and runeece further because of
Re: [Wien] convergence problem :: runsp_c_lapw
The reason for your problems has nothing to do with "mixing". Your :DIS s already quite small, but how can :FER change from one iteration to the next by 1 Ry ??? Most likely there must be other reasons like some ghostbands appear, the fermi-energy deterination did not work out correctly, states felt below EMIN, the number of electrons is ne. sum of nuclear charges, ... Check :NEC01Was it (almost) the same in all iterations ? Check :ENE any warnings ... ??? Look and "count" your states in the scf file, when your EF=-0.7 Ry and compare it with an iteration where EF is "normal". In order to do this, you should "understand" your low lying states (can be found from the E-parameters in the scf-file and the multiplicity of the corresponding atom. As short example: Suppose you find for your first atom (a Ti) a low E-s parameter near -4.0 Ry and MULT=4 for the first atom, so you should find 4 eigenvalues around -4Ry (eg. the Ti 3s). Similarly, Ti should also 3p semicore states, eg. near -2.5 Ry, thus you should find 12 eigenvalues around that energy. Hope this helps, otherwise I need 2 iterations of the scf file where those EF changes happen. PS: If you see such problems it could mean that you should start over, since such a density will NEVER converge. Am 24.04.2014 12:25, schrieb Martin Gmitra: Dear Wien2k users, I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so -eece My problem is two fold: (i) SCF calculations successfully converged for thin films (9 atomic units) and bulk systems. I do have a problem to converge a thicker film (11 atomic units) even TEMP broadening of 0.02 is used. The observations after 800 iterations are following: (1) fermi energy is jumping (roughly) between two values :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 (2) charge distance non uniformly oscillates between 0.1 and 0.001 :DIS : CHARGE DISTANCE ( 1.1067771 for atom4 spin 1) 0.1064425 :DIS : CHARGE DISTANCE ( 0.0059078 for atom6 spin 1) 0.0013328 :DIS : CHARGE DISTANCE ( 0.0092322 for atom6 spin 1) 0.0015769 :DIS : CHARGE DISTANCE ( 0.0092664 for atom6 spin 1) 0.0015106 :DIS : CHARGE DISTANCE ( 0.5478509 for atom4 spin 1) 0.0466613 :DIS : CHARGE DISTANCE ( 0.0078766 for atom6 spin 1) 0.0014700 :DIS : CHARGE DISTANCE ( 0.9814094 for atom4 spin 1) 0.0939173 :DIS : CHARGE DISTANCE ( 0.0070829 for atom6 spin 1) 0.0015672 :DIS : CHARGE DISTANCE ( 0.0411319 for atom4 spin 2) 0.0053433 :DIS : CHARGE DISTANCE ( 0.0072009 for atom6 spin 1) 0.0014308 :DIS : CHARGE DISTANCE ( 0.1357701 for atom4 spin 2) 0.0150618 (3) magnetic moments are zero within spheres whereas there is :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.00010 :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.3 (4) my case.inm BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.005 mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 8 idum, HISTORY :MIX : MSEC3 REGULARIZATION: 2.50E-04 GREED: 0.005 Newton 1.000 with PRATT after 100 iterations MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.005 Do you have any hints how to converge the calculations? (ii) I am running the calculations with version 12.1. The runsp_c_lapw script has been updated (debugged) in version 13.1 but SCF diverges in my cases (thin and thicker films). Does anybody experience similar problem? Best regards, Martin Gmitra Uni Regensburg ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] convergence problem :: runsp_c_lapw
It is safe, although it may not be efficient to do this. I would recommend changing it to 0.2 and doing "echo 0.05 > .msec" to give the algorithm a slight push if it has stagnated. N.B., in the case sent pure PRATT mixing was being used for some reason, so this won't matter. On Thu, Apr 24, 2014 at 9:25 AM, Luis Ogando wrote: > Dear Prof. Marks, > >Just a quick question: if someone reduce the greed to a very low value > but go back to the default values in case.inm for the last iterations, is it > safe ? >All the best, >Luis > > > 2014-04-24 9:15 GMT-03:00 Laurence Marks : >> >> Why did you change case.inm away from the defaults? >> >> a) Set the greed to 0.2 not 0.005. As I have said before, this does >> not do what you think it does and concepts such as "reduce the mixing >> factor if it does not converge" are wrong. Yes, wrong. Very wrong. >> Completely wrong. Always wrong. To understand more please read Journal >> of Chemical Theory and Computation 9 (2013) 2786. >> >> b) Use MSR1, and in extreme cases perhaps MSEC3. Do not use BROYD. >> Perhaps reduce the greed to 0.1, almost never less than this. >> >> A little explanation. The factor of "0.005" is called the mixing >> greed.in the spirit of algorithm greed (e.g. >> http://en.wikipedia.org/wiki/Greedy_algorithm). If it is too large the >> self-consistent iterations can become unstable. However, you rarely >> need to deal with this and the mixer does. If you set it too a small >> value (which you did) you are making the algorithm take such tiny >> steps that it can starve to death. The code "honors" the user setting >> of a very small value (at least in 12.1) under the assumption that the >> user knows what he/she is doing. >> >> On Thu, Apr 24, 2014 at 5:25 AM, Martin Gmitra >> wrote: >> > Dear Wien2k users, >> > >> > I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so >> > -eece >> > My problem is two fold: >> > >> > (i) SCF calculations successfully converged for thin films (9 atomic >> > units) >> > and bulk systems. I do have a problem to converge a thicker film (11 >> > atomic >> > units) even TEMP broadening of 0.02 is used. The observations after 800 >> > iterations are following: >> > >> > (1) fermi energy is jumping (roughly) between two values >> > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 >> > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 >> > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 >> > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 >> > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 >> > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 >> > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 >> > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 >> > >> > (2) charge distance non uniformly oscillates between 0.1 and 0.001 >> > :DIS : CHARGE DISTANCE ( 1.1067771 for atom4 spin 1) >> > 0.1064425 >> > :DIS : CHARGE DISTANCE ( 0.0059078 for atom6 spin 1) >> > 0.0013328 >> > :DIS : CHARGE DISTANCE ( 0.0092322 for atom6 spin 1) >> > 0.0015769 >> > :DIS : CHARGE DISTANCE ( 0.0092664 for atom6 spin 1) >> > 0.0015106 >> > :DIS : CHARGE DISTANCE ( 0.5478509 for atom4 spin 1) >> > 0.0466613 >> > :DIS : CHARGE DISTANCE ( 0.0078766 for atom6 spin 1) >> > 0.0014700 >> > :DIS : CHARGE DISTANCE ( 0.9814094 for atom4 spin 1) >> > 0.0939173 >> > :DIS : CHARGE DISTANCE ( 0.0070829 for atom6 spin 1) >> > 0.0015672 >> > :DIS : CHARGE DISTANCE ( 0.0411319 for atom4 spin 2) >> > 0.0053433 >> > :DIS : CHARGE DISTANCE ( 0.0072009 for atom6 spin 1) >> > 0.0014308 >> > :DIS : CHARGE DISTANCE ( 0.1357701 for atom4 spin 2) >> > 0.0150618 >> > >> > (3) magnetic moments are zero within spheres whereas there is >> > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.00010 >> > :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.3 >> > >> > (4) my case.inm >> > BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), >> > norm) >> > 0.005 mixing FACTOR for BROYD/PRATT scheme >> > 1.00 1.00 PW and CLM-scaling factors >> > 8 idum, HISTORY >> > >> > :MIX : MSEC3 REGULARIZATION: 2.50E-04 GREED: 0.005 Newton 1.000 >> > with PRATT after 100 iterations >> > MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.005 >> > >> > Do you have any hints how to converge the calculations? >> > >> > (ii) I am running the calculations with version 12.1. The runsp_c_lapw >> > script has been updated (debugged) in version 13.1 but SCF diverges in >> > my >> > cases (thin and thicker films). >> > >> > Does anybody experience similar problem? >> > >> > Best regards, >> > Martin Gmitra >> > Uni Regensburg >> > >> > >> > >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu 1-847-491-3996 >> "Research is to see what everybody else
Re: [Wien] convergence problem :: runsp_c_lapw
Dear Prof. Marks, Just a quick question: if someone reduce the greed to a very low value but go back to the default values in case.inm for the last iterations, is it safe ? All the best, Luis 2014-04-24 9:15 GMT-03:00 Laurence Marks : > Why did you change case.inm away from the defaults? > > a) Set the greed to 0.2 not 0.005. As I have said before, this does > not do what you think it does and concepts such as "reduce the mixing > factor if it does not converge" are wrong. Yes, wrong. Very wrong. > Completely wrong. Always wrong. To understand more please read Journal > of Chemical Theory and Computation 9 (2013) 2786. > > b) Use MSR1, and in extreme cases perhaps MSEC3. Do not use BROYD. > Perhaps reduce the greed to 0.1, almost never less than this. > > A little explanation. The factor of "0.005" is called the mixing > greed.in the spirit of algorithm greed (e.g. > http://en.wikipedia.org/wiki/Greedy_algorithm). If it is too large the > self-consistent iterations can become unstable. However, you rarely > need to deal with this and the mixer does. If you set it too a small > value (which you did) you are making the algorithm take such tiny > steps that it can starve to death. The code "honors" the user setting > of a very small value (at least in 12.1) under the assumption that the > user knows what he/she is doing. > > On Thu, Apr 24, 2014 at 5:25 AM, Martin Gmitra > wrote: > > Dear Wien2k users, > > > > I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so > > -eece > > My problem is two fold: > > > > (i) SCF calculations successfully converged for thin films (9 atomic > units) > > and bulk systems. I do have a problem to converge a thicker film (11 > atomic > > units) even TEMP broadening of 0.02 is used. The observations after 800 > > iterations are following: > > > > (1) fermi energy is jumping (roughly) between two values > > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 > > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 > > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 > > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 > > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 > > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 > > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 > > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 > > > > (2) charge distance non uniformly oscillates between 0.1 and 0.001 > > :DIS : CHARGE DISTANCE ( 1.1067771 for atom4 spin 1) > > 0.1064425 > > :DIS : CHARGE DISTANCE ( 0.0059078 for atom6 spin 1) > > 0.0013328 > > :DIS : CHARGE DISTANCE ( 0.0092322 for atom6 spin 1) > > 0.0015769 > > :DIS : CHARGE DISTANCE ( 0.0092664 for atom6 spin 1) > > 0.0015106 > > :DIS : CHARGE DISTANCE ( 0.5478509 for atom4 spin 1) > > 0.0466613 > > :DIS : CHARGE DISTANCE ( 0.0078766 for atom6 spin 1) > > 0.0014700 > > :DIS : CHARGE DISTANCE ( 0.9814094 for atom4 spin 1) > > 0.0939173 > > :DIS : CHARGE DISTANCE ( 0.0070829 for atom6 spin 1) > > 0.0015672 > > :DIS : CHARGE DISTANCE ( 0.0411319 for atom4 spin 2) > > 0.0053433 > > :DIS : CHARGE DISTANCE ( 0.0072009 for atom6 spin 1) > > 0.0014308 > > :DIS : CHARGE DISTANCE ( 0.1357701 for atom4 spin 2) > > 0.0150618 > > > > (3) magnetic moments are zero within spheres whereas there is > > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.00010 > > :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.3 > > > > (4) my case.inm > > BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) > > 0.005 mixing FACTOR for BROYD/PRATT scheme > > 1.00 1.00 PW and CLM-scaling factors > > 8 idum, HISTORY > > > > :MIX : MSEC3 REGULARIZATION: 2.50E-04 GREED: 0.005 Newton 1.000 > > with PRATT after 100 iterations > > MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.005 > > > > Do you have any hints how to converge the calculations? > > > > (ii) I am running the calculations with version 12.1. The runsp_c_lapw > > script has been updated (debugged) in version 13.1 but SCF diverges in my > > cases (thin and thicker films). > > > > Does anybody experience similar problem? > > > > Best regards, > > Martin Gmitra > > Uni Regensburg > > > > > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu 1-847-491-3996 > "Research is to see what everybody else has seen, and to think what > nobody else has thought" > Albert Szent-Gyorgi > ___ > 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.
Re: [Wien] convergence problem :: runsp_c_lapw
Why did you change case.inm away from the defaults? a) Set the greed to 0.2 not 0.005. As I have said before, this does not do what you think it does and concepts such as "reduce the mixing factor if it does not converge" are wrong. Yes, wrong. Very wrong. Completely wrong. Always wrong. To understand more please read Journal of Chemical Theory and Computation 9 (2013) 2786. b) Use MSR1, and in extreme cases perhaps MSEC3. Do not use BROYD. Perhaps reduce the greed to 0.1, almost never less than this. A little explanation. The factor of "0.005" is called the mixing greed.in the spirit of algorithm greed (e.g. http://en.wikipedia.org/wiki/Greedy_algorithm). If it is too large the self-consistent iterations can become unstable. However, you rarely need to deal with this and the mixer does. If you set it too a small value (which you did) you are making the algorithm take such tiny steps that it can starve to death. The code "honors" the user setting of a very small value (at least in 12.1) under the assumption that the user knows what he/she is doing. On Thu, Apr 24, 2014 at 5:25 AM, Martin Gmitra wrote: > Dear Wien2k users, > > I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so > -eece > My problem is two fold: > > (i) SCF calculations successfully converged for thin films (9 atomic units) > and bulk systems. I do have a problem to converge a thicker film (11 atomic > units) even TEMP broadening of 0.02 is used. The observations after 800 > iterations are following: > > (1) fermi energy is jumping (roughly) between two values > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 > :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 > :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 > > (2) charge distance non uniformly oscillates between 0.1 and 0.001 > :DIS : CHARGE DISTANCE ( 1.1067771 for atom4 spin 1) > 0.1064425 > :DIS : CHARGE DISTANCE ( 0.0059078 for atom6 spin 1) > 0.0013328 > :DIS : CHARGE DISTANCE ( 0.0092322 for atom6 spin 1) > 0.0015769 > :DIS : CHARGE DISTANCE ( 0.0092664 for atom6 spin 1) > 0.0015106 > :DIS : CHARGE DISTANCE ( 0.5478509 for atom4 spin 1) > 0.0466613 > :DIS : CHARGE DISTANCE ( 0.0078766 for atom6 spin 1) > 0.0014700 > :DIS : CHARGE DISTANCE ( 0.9814094 for atom4 spin 1) > 0.0939173 > :DIS : CHARGE DISTANCE ( 0.0070829 for atom6 spin 1) > 0.0015672 > :DIS : CHARGE DISTANCE ( 0.0411319 for atom4 spin 2) > 0.0053433 > :DIS : CHARGE DISTANCE ( 0.0072009 for atom6 spin 1) > 0.0014308 > :DIS : CHARGE DISTANCE ( 0.1357701 for atom4 spin 2) > 0.0150618 > > (3) magnetic moments are zero within spheres whereas there is > :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.00010 > :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.3 > > (4) my case.inm > BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) > 0.005 mixing FACTOR for BROYD/PRATT scheme > 1.00 1.00 PW and CLM-scaling factors > 8 idum, HISTORY > > :MIX : MSEC3 REGULARIZATION: 2.50E-04 GREED: 0.005 Newton 1.000 > with PRATT after 100 iterations > MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.005 > > Do you have any hints how to converge the calculations? > > (ii) I am running the calculations with version 12.1. The runsp_c_lapw > script has been updated (debugged) in version 13.1 but SCF diverges in my > cases (thin and thicker films). > > Does anybody experience similar problem? > > Best regards, > Martin Gmitra > Uni Regensburg > > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] convergence problem :: runsp_c_lapw
Dear Wien2k users, I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so -eece My problem is two fold: (i) SCF calculations successfully converged for thin films (9 atomic units) and bulk systems. I do have a problem to converge a thicker film (11 atomic units) even TEMP broadening of 0.02 is used. The observations after 800 iterations are following: (1) fermi energy is jumping (roughly) between two values :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 (2) charge distance non uniformly oscillates between 0.1 and 0.001 :DIS : CHARGE DISTANCE ( 1.1067771 for atom4 spin 1) 0.1064425 :DIS : CHARGE DISTANCE ( 0.0059078 for atom6 spin 1) 0.0013328 :DIS : CHARGE DISTANCE ( 0.0092322 for atom6 spin 1) 0.0015769 :DIS : CHARGE DISTANCE ( 0.0092664 for atom6 spin 1) 0.0015106 :DIS : CHARGE DISTANCE ( 0.5478509 for atom4 spin 1) 0.0466613 :DIS : CHARGE DISTANCE ( 0.0078766 for atom6 spin 1) 0.0014700 :DIS : CHARGE DISTANCE ( 0.9814094 for atom4 spin 1) 0.0939173 :DIS : CHARGE DISTANCE ( 0.0070829 for atom6 spin 1) 0.0015672 :DIS : CHARGE DISTANCE ( 0.0411319 for atom4 spin 2) 0.0053433 :DIS : CHARGE DISTANCE ( 0.0072009 for atom6 spin 1) 0.0014308 :DIS : CHARGE DISTANCE ( 0.1357701 for atom4 spin 2) 0.0150618 (3) magnetic moments are zero within spheres whereas there is :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.00010 :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.3 (4) my case.inm BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.005 mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 8 idum, HISTORY :MIX : MSEC3 REGULARIZATION: 2.50E-04 GREED: 0.005 Newton 1.000 with PRATT after 100 iterations MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.005 Do you have any hints how to converge the calculations? (ii) I am running the calculations with version 12.1. The runsp_c_lapw script has been updated (debugged) in version 13.1 but SCF diverges in my cases (thin and thicker films). Does anybody experience similar problem? Best regards, Martin Gmitra Uni Regensburg ___ 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
