From barak.hirshberg at mail.huji.ac.il Mon Feb 4 22:57:57 2013 From: barak.hirshberg at mail.huji.ac.il (Barak Hirshberg) Date: Mon, 4 Feb 2013 23:57:57 +0200 Subject: [Wannier] MLWFs convergence Message-ID: Hello all, I am new to wannier90 so I apologize in advance if my questions are very basic. I tried getting MLWFs for some exotic phase of solid nitrogen containing 16 atoms in the unit cell. I ran wannier90 using the usual steps (i.e scf, nscf, wannier90 -pp seedname , pw2wan and wannier90 seedname) all steps ran without errors. The convergence on the change in total spread is good (<1E-08) and the individual spread for each one of the MLWFs is small (except for one MLWF which had a spread of approx. 14 A^2). My question is regarding the imaginary to real ratio I get when I set wannier_plot to true. Most of the ratios are small but my question is - how small should this ratio be in order for me to trust my results? is there an agreed upon number? Below I attached parts of the output file from wannier90. Thank you for your help, Barak Cycle: 5000 WF centre and spread 1 ( 7.567859, 13.209385, 5.184986 ) 0.70140338 WF centre and spread 2 ( 11.864534, 2.278618, -2.460449 ) 0.64166047 WF centre and spread 3 ( -0.133446, -0.555639, 2.986801 ) 0.64033660 WF centre and spread 4 ( 4.359931, 0.672690, 0.551732 ) 0.48062667 WF centre and spread 5 ( 18.638641, 10.012513, 0.497543 ) 0.68097292 WF centre and spread 6 ( 9.463656, 2.478899, -3.337370 ) 0.65827224 WF centre and spread 7 ( 7.069144, 0.683143, -6.104408 ) 0.84429167 WF centre and spread 8 ( 2.252814, 2.506412, 3.510224 ) 0.73001676 WF centre and spread 9 ( 5.976707, 4.380667, -6.469549 ) 0.67172371 WF centre and spread 10 ( -2.520576, 3.825357, 0.326976 ) 0.84716836 WF centre and spread 11 ( 10.829435, 3.771247, 0.414827 ) 1.14764352 WF centre and spread 12 ( 3.897967, -2.232030, -0.882095 ) 0.71313911 WF centre and spread 13 ( 13.669932, 5.960805, -3.614440 ) 0.47155481 WF centre and spread 14 ( 9.015682, 2.873530, 1.830847 ) 14.30450649 WF centre and spread 15 ( 5.122279, 14.873538, 2.950773 ) 0.55353800 WF centre and spread 16 ( 9.250352, 0.595709, 0.211942 ) 0.66645348 WF centre and spread 17 ( 3.761323, 1.935894, 4.509434 ) 0.81316895 WF centre and spread 18 ( 3.232515, -0.893450, 3.738266 ) 0.57510801 WF centre and spread 19 ( 10.961178, 2.661322, -3.719865 ) 1.17870421 WF centre and spread 20 ( 5.492873, 1.927944, 3.718886 ) 0.71123808 WF centre and spread 21 ( 7.507156, 3.949742, -6.449655 ) 1.11159974 WF centre and spread 22 ( 11.261905, 3.519431, 0.308644 ) 0.47013618 WF centre and spread 23 ( 10.308404, 3.737657, -0.112274 ) 0.58726397 WF centre and spread 24 ( 8.052747, 12.472645, -4.224751 ) 0.70633150 WF centre and spread 25 ( 2.277564, 2.051127, 3.292008 ) 0.73620715 WF centre and spread 26 ( 3.933376, 1.845007, 3.987369 ) 1.15147471 WF centre and spread 27 ( 8.408614, 3.836919, -0.031494 ) 0.59602638 WF centre and spread 28 ( 8.502460, 2.619604, -3.561032 ) 0.57692434 WF centre and spread 29 ( 1.213978, -0.966982, 4.068486 ) 0.46384431 WF centre and spread 30 ( 0.812985, 2.795220, 2.323947 ) 0.78481396 WF centre and spread 31 ( 9.362818, 4.213889, -0.596837 ) 0.71086794 WF centre and spread 32 ( 2.256623, -0.752927, 3.666298 ) 0.65795028 WF centre and spread 33 ( 3.268599, 0.602871, 0.897235 ) 0.64943437 WF centre and spread 34 ( 2.312072, 0.587473, 0.733080 ) 0.57851643 WF centre and spread 35 ( 3.174186, 0.327877, 0.513949 ) 0.71845087 WF centre and spread 36 ( 1.230894, 2.388472, 3.060560 ) 0.54428639 WF centre and spread 37 ( 12.406710, 3.326484, 0.409441 ) 0.69200745 WF centre and spread 38 ( 4.166060, 11.806127, 3.336140 ) 0.65540410 WF centre and spread 39 ( -1.004998, 3.438282, 5.602983 ) 0.70211214 WF centre and spread 40 ( 2.601769, 3.735709, -0.042780 ) 0.57592436 Sum of centres and spreads (241.826723,136.501179, 21.026376 ) 41.70110400 10000 -0.201E-08 0.0000966104 41.7011040049 887.91 <-- CONV O_D= 13.6361991 O_OD= 4.3130872 O_TOT= 41.7011040 <-- SPRD Delta: O_D= -0.1586503E-07 O_OD= 0.1385583E-07 O_TOT= -0.2009195E-08 <-- DLTA *---------------------------------------------------------------------------* | PLOTTING | *---------------------------------------------------------------------------* Wannier Function Num: 1 Maximum Im/Re Ratio = 0.737655 Wannier Function Num: 2 Maximum Im/Re Ratio = 0.002504 Wannier Function Num: 3 Maximum Im/Re Ratio = 0.144278 Wannier Function Num: 4 Maximum Im/Re Ratio = 0.006826 Wannier Function Num: 5 Maximum Im/Re Ratio = 0.005917 Wannier Function Num: 6 Maximum Im/Re Ratio = 0.004897 Wannier Function Num: 7 Maximum Im/Re Ratio = 0.018413 Wannier Function Num: 8 Maximum Im/Re Ratio = 0.024555 Wannier Function Num: 9 Maximum Im/Re Ratio = 0.015222 Wannier Function Num: 10 Maximum Im/Re Ratio = 0.242072 Wannier Function Num: 11 Maximum Im/Re Ratio = 0.003346 Wannier Function Num: 12 Maximum Im/Re Ratio = 0.019909 Wannier Function Num: 13 Maximum Im/Re Ratio = 0.001985 Wannier Function Num: 14 Maximum Im/Re Ratio = 0.306586 Wannier Function Num: 15 Maximum Im/Re Ratio = 0.000646 Wannier Function Num: 16 Maximum Im/Re Ratio = 0.002499 Wannier Function Num: 17 Maximum Im/Re Ratio = 0.013166 Wannier Function Num: 18 Maximum Im/Re Ratio = 0.000000 Wannier Function Num: 19 Maximum Im/Re Ratio = 0.004572 Wannier Function Num: 20 Maximum Im/Re Ratio = 0.004088 Wannier Function Num: 21 Maximum Im/Re Ratio = 0.022775 Wannier Function Num: 22 Maximum Im/Re Ratio = 0.000948 Wannier Function Num: 23 Maximum Im/Re Ratio = 0.002689 Wannier Function Num: 24 Maximum Im/Re Ratio = 0.632958 Wannier Function Num: 25 Maximum Im/Re Ratio = 0.022515 Wannier Function Num: 26 Maximum Im/Re Ratio = 0.046124 Wannier Function Num: 27 Maximum Im/Re Ratio = 0.005474 Wannier Function Num: 28 Maximum Im/Re Ratio = 0.005333 Wannier Function Num: 29 Maximum Im/Re Ratio = 0.000938 Wannier Function Num: 30 Maximum Im/Re Ratio = 0.009628 Wannier Function Num: 31 Maximum Im/Re Ratio = 0.001206 Wannier Function Num: 32 Maximum Im/Re Ratio = 0.001497 Wannier Function Num: 33 Maximum Im/Re Ratio = 0.004265 Wannier Function Num: 34 Maximum Im/Re Ratio = 0.000949 Wannier Function Num: 35 Maximum Im/Re Ratio = 0.002490 Wannier Function Num: 36 Maximum Im/Re Ratio = 0.041489 Wannier Function Num: 37 Maximum Im/Re Ratio = 0.004751 Wannier Function Num: 38 Maximum Im/Re Ratio = 0.000714 Wannier Function Num: 39 Maximum Im/Re Ratio = 0.075279 Wannier Function Num: 40 Maximum Im/Re Ratio = 0.029666 -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Tue Feb 5 10:44:41 2013 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Tue, 05 Feb 2013 09:44:41 +0000 Subject: [Wannier] MLWFs convergence In-Reply-To: References: Message-ID: <5110D489.7090902@imperial.ac.uk> Dear Barak, It looks like you've not found "good" MLWFs, as indicated by (i) the presence of a WF with large (14 A^2) spread, and (ii) by their relatively large imaginary parts - usually you'd want a maximum Im/Re ratio of less than 10^-4. Things to try include using a better initial guess for the WFs and checking whether your system is metallic - if so, you may need to include some unoccupied states in the procedure. Best wishes, Arash -- Dr Arash A Mostofi Departments of Materials and Physics Deputy Director, CDT on Theory and Simulation of Materials Imperial College London, London SW7 2AZ, UK +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi On 04/02/2013 21:57, Barak Hirshberg wrote: > Hello all, > > I am new to wannier90 so I apologize in advance if my questions are very > basic. > I tried getting MLWFs for some exotic phase of solid nitrogen containing > 16 atoms in the unit cell. > I ran wannier90 using the usual steps (i.e scf, nscf, wannier90 -pp > seedname , pw2wan and wannier90 seedname) all steps ran without errors. > The convergence on the change in total spread is good (<1E-08) and the > individual spread for each one of the MLWFs is small (except for one > MLWF which had a spread of approx. 14 A^2). > My question is regarding the imaginary to real ratio I get when I set > wannier_plot to true. > Most of the ratios are small but my question is - how small should this > ratio be in order for me to trust my results? is there an agreed upon > number? > Below I attached parts of the output file from wannier90. > > Thank you for your help, > > Barak > > Cycle: 5000 > WF centre and spread 1 ( 7.567859, 13.209385, 5.184986 ) > 0.70140338 > WF centre and spread 2 ( 11.864534, 2.278618, -2.460449 ) > 0.64166047 > WF centre and spread 3 ( -0.133446, -0.555639, 2.986801 ) > 0.64033660 > WF centre and spread 4 ( 4.359931, 0.672690, 0.551732 ) > 0.48062667 > WF centre and spread 5 ( 18.638641, 10.012513, 0.497543 ) > 0.68097292 > WF centre and spread 6 ( 9.463656, 2.478899, -3.337370 ) > 0.65827224 > WF centre and spread 7 ( 7.069144, 0.683143, -6.104408 ) > 0.84429167 > WF centre and spread 8 ( 2.252814, 2.506412, 3.510224 ) > 0.73001676 > WF centre and spread 9 ( 5.976707, 4.380667, -6.469549 ) > 0.67172371 > WF centre and spread 10 ( -2.520576, 3.825357, 0.326976 ) > 0.84716836 > WF centre and spread 11 ( 10.829435, 3.771247, 0.414827 ) > 1.14764352 > WF centre and spread 12 ( 3.897967, -2.232030, -0.882095 ) > 0.71313911 > WF centre and spread 13 ( 13.669932, 5.960805, -3.614440 ) > 0.47155481 > WF centre and spread 14 ( 9.015682, 2.873530, 1.830847 ) > 14.30450649 > WF centre and spread 15 ( 5.122279, 14.873538, 2.950773 ) > 0.55353800 > WF centre and spread 16 ( 9.250352, 0.595709, 0.211942 ) > 0.66645348 > WF centre and spread 17 ( 3.761323, 1.935894, 4.509434 ) > 0.81316895 > WF centre and spread 18 ( 3.232515, -0.893450, 3.738266 ) > 0.57510801 > WF centre and spread 19 ( 10.961178, 2.661322, -3.719865 ) > 1.17870421 > WF centre and spread 20 ( 5.492873, 1.927944, 3.718886 ) > 0.71123808 > WF centre and spread 21 ( 7.507156, 3.949742, -6.449655 ) > 1.11159974 > WF centre and spread 22 ( 11.261905, 3.519431, 0.308644 ) > 0.47013618 > WF centre and spread 23 ( 10.308404, 3.737657, -0.112274 ) > 0.58726397 > WF centre and spread 24 ( 8.052747, 12.472645, -4.224751 ) > 0.70633150 > WF centre and spread 25 ( 2.277564, 2.051127, 3.292008 ) > 0.73620715 > WF centre and spread 26 ( 3.933376, 1.845007, 3.987369 ) > 1.15147471 > WF centre and spread 27 ( 8.408614, 3.836919, -0.031494 ) > 0.59602638 > WF centre and spread 28 ( 8.502460, 2.619604, -3.561032 ) > 0.57692434 > WF centre and spread 29 ( 1.213978, -0.966982, 4.068486 ) > 0.46384431 > WF centre and spread 30 ( 0.812985, 2.795220, 2.323947 ) > 0.78481396 > WF centre and spread 31 ( 9.362818, 4.213889, -0.596837 ) > 0.71086794 > WF centre and spread 32 ( 2.256623, -0.752927, 3.666298 ) > 0.65795028 > WF centre and spread 33 ( 3.268599, 0.602871, 0.897235 ) > 0.64943437 > WF centre and spread 34 ( 2.312072, 0.587473, 0.733080 ) > 0.57851643 > WF centre and spread 35 ( 3.174186, 0.327877, 0.513949 ) > 0.71845087 > WF centre and spread 36 ( 1.230894, 2.388472, 3.060560 ) > 0.54428639 > WF centre and spread 37 ( 12.406710, 3.326484, 0.409441 ) > 0.69200745 > WF centre and spread 38 ( 4.166060, 11.806127, 3.336140 ) > 0.65540410 > WF centre and spread 39 ( -1.004998, 3.438282, 5.602983 ) > 0.70211214 > WF centre and spread 40 ( 2.601769, 3.735709, -0.042780 ) > 0.57592436 > Sum of centres and spreads (241.826723,136.501179, 21.026376 ) > 41.70110400 > > 10000 -0.201E-08 0.0000966104 41.7011040049 887.91 > <-- CONV > O_D= 13.6361991 O_OD= 4.3130872 O_TOT= 41.7011040 > <-- SPRD > Delta: O_D= -0.1586503E-07 O_OD= 0.1385583E-07 O_TOT= -0.2009195E-08 > <-- DLTA > > *---------------------------------------------------------------------------* > | PLOTTING > | > *---------------------------------------------------------------------------* > > > Wannier Function Num: 1 Maximum Im/Re Ratio = 0.737655 > Wannier Function Num: 2 Maximum Im/Re Ratio = 0.002504 > Wannier Function Num: 3 Maximum Im/Re Ratio = 0.144278 > Wannier Function Num: 4 Maximum Im/Re Ratio = 0.006826 > Wannier Function Num: 5 Maximum Im/Re Ratio = 0.005917 > Wannier Function Num: 6 Maximum Im/Re Ratio = 0.004897 > Wannier Function Num: 7 Maximum Im/Re Ratio = 0.018413 > Wannier Function Num: 8 Maximum Im/Re Ratio = 0.024555 > Wannier Function Num: 9 Maximum Im/Re Ratio = 0.015222 > Wannier Function Num: 10 Maximum Im/Re Ratio = 0.242072 > Wannier Function Num: 11 Maximum Im/Re Ratio = 0.003346 > Wannier Function Num: 12 Maximum Im/Re Ratio = 0.019909 > Wannier Function Num: 13 Maximum Im/Re Ratio = 0.001985 > Wannier Function Num: 14 Maximum Im/Re Ratio = 0.306586 > Wannier Function Num: 15 Maximum Im/Re Ratio = 0.000646 > Wannier Function Num: 16 Maximum Im/Re Ratio = 0.002499 > Wannier Function Num: 17 Maximum Im/Re Ratio = 0.013166 > Wannier Function Num: 18 Maximum Im/Re Ratio = 0.000000 > Wannier Function Num: 19 Maximum Im/Re Ratio = 0.004572 > Wannier Function Num: 20 Maximum Im/Re Ratio = 0.004088 > Wannier Function Num: 21 Maximum Im/Re Ratio = 0.022775 > Wannier Function Num: 22 Maximum Im/Re Ratio = 0.000948 > Wannier Function Num: 23 Maximum Im/Re Ratio = 0.002689 > Wannier Function Num: 24 Maximum Im/Re Ratio = 0.632958 > Wannier Function Num: 25 Maximum Im/Re Ratio = 0.022515 > Wannier Function Num: 26 Maximum Im/Re Ratio = 0.046124 > Wannier Function Num: 27 Maximum Im/Re Ratio = 0.005474 > Wannier Function Num: 28 Maximum Im/Re Ratio = 0.005333 > Wannier Function Num: 29 Maximum Im/Re Ratio = 0.000938 > Wannier Function Num: 30 Maximum Im/Re Ratio = 0.009628 > Wannier Function Num: 31 Maximum Im/Re Ratio = 0.001206 > Wannier Function Num: 32 Maximum Im/Re Ratio = 0.001497 > Wannier Function Num: 33 Maximum Im/Re Ratio = 0.004265 > Wannier Function Num: 34 Maximum Im/Re Ratio = 0.000949 > Wannier Function Num: 35 Maximum Im/Re Ratio = 0.002490 > Wannier Function Num: 36 Maximum Im/Re Ratio = 0.041489 > Wannier Function Num: 37 Maximum Im/Re Ratio = 0.004751 > Wannier Function Num: 38 Maximum Im/Re Ratio = 0.000714 > Wannier Function Num: 39 Maximum Im/Re Ratio = 0.075279 > Wannier Function Num: 40 Maximum Im/Re Ratio = 0.029666 > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > From barak.hirshberg at mail.huji.ac.il Wed Feb 6 17:31:08 2013 From: barak.hirshberg at mail.huji.ac.il (Barak Hirshberg) Date: Wed, 6 Feb 2013 18:31:08 +0200 Subject: [Wannier] MLWFs convergence In-Reply-To: References: Message-ID: Dear Arash, Thank you very much for your kind and fast reply. I started my calculations with a random initial guess. Is there a specific initial guess you would suggest trying? For some reason (and my lack of understanding is probably due to me being a total newbie) trying this: start projections N:sp2 end projections results in a "Too many projections" error. All the best, Barak Hirshberg -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Thu Feb 7 10:26:26 2013 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Thu, 07 Feb 2013 09:26:26 +0000 Subject: [Wannier] MLWFs convergence In-Reply-To: References: Message-ID: <51137342.6000700@imperial.ac.uk> Dear Barak, The number of projections should equal the number of WFs that you are trying to localize. "N:sp2" will put three sp2-like orbitals at each N atom centre, giving a total of 48 MLWFs for your 16 atom system. Note that the distribution does come with a number of tutorial examples (see /doc/tutorial.pdf). Best wishes, Arash -- Dr Arash A Mostofi Departments of Materials and Physics Deputy Director, CDT on Theory and Simulation of Materials Imperial College London, London SW7 2AZ, UK +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi On 06/02/2013 16:31, Barak Hirshberg wrote: > Dear Arash, > > Thank you very much for your kind and fast reply. > I started my calculations with a random initial guess. > Is there a specific initial guess you would suggest trying? > > For some reason (and my lack of understanding is probably due to me > being a total newbie) trying this: > > start projections > N:sp2 > end projections > > results in a "Too many projections" error. > > All the best, > > Barak Hirshberg > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > From barak.hirshberg at mail.huji.ac.il Sat Feb 9 09:24:52 2013 From: barak.hirshberg at mail.huji.ac.il (Barak Hirshberg) Date: Sat, 9 Feb 2013 10:24:52 +0200 Subject: [Wannier] MLWFs convergence In-Reply-To: References: Message-ID: Dear Arash, Thank you for your response. I have tried several initial guesses and now I get good convergence on the spread (1 A^2 and less) for all 40 MLWFs. However, the maximum Im/Re ratio is still similar to what I got previously. (see results below) I was wondering if you have some advice on how to improve this ratio? Would using a denser k-grid be helpful? Should I increase my ecutwfc? In addition, I was wondering how reliable are just the wannier centers in this case? are they completely non- reliable or should I still be able to use just them. (instead of trying to plot the whole MLWF..) Thank you again for answering my very basic questions. Barak ____________________________ Final State WF centre and spread 1 ( -2.569023, 0.644867, -0.100107 ) 0.45251536 WF centre and spread 2 ( -1.486477, 0.440403, 0.168346 ) 0.64402381 WF centre and spread 3 ( -3.048456, 0.378654, -0.122575 ) 1.14255333 WF centre and spread 4 ( -0.534422, 0.581838, 0.028593 ) 0.57677559 WF centre and spread 5 ( -4.492827, 1.158239, -1.043528 ) 0.70919022 WF centre and spread 6 ( -3.532550, 0.742776, -0.548374 ) 0.58766708 WF centre and spread 7 ( -1.418104, 0.873635, -0.024045 ) 0.71402860 WF centre and spread 8 ( -1.441444, 0.490485, -0.310155 ) 0.68002955 WF centre and spread 9 ( -2.285484, -0.399393, -3.731327 ) 0.54667930 WF centre and spread 10 ( 0.247320, -0.736405, -2.253549 ) 0.81216245 WF centre and spread 11 ( -0.197519, -0.515099, -3.033429 ) 0.55434842 WF centre and spread 12 ( -0.524216, -0.168141, -3.868716 ) 0.63981439 WF centre and spread 13 ( -4.100941, -0.618594, 2.899069 ) 0.71635089 WF centre and spread 14 ( -2.326516, -0.641118, 2.277893 ) 0.81307041 WF centre and spread 15 ( -0.883865, -0.685486, 3.533116 ) 0.73113692 WF centre and spread 16 ( -0.851913, -1.147348, 3.331060 ) 0.73440009 WF centre and spread 17 ( 3.232525, 0.916311, 0.721760 ) 0.69679315 WF centre and spread 18 ( 6.254851, 0.797776, -0.637205 ) 0.70513909 WF centre and spread 19 ( 4.394716, 0.785610, 0.562636 ) 0.47891015 WF centre and spread 20 ( 4.790188, 0.496984, 0.483876 ) 1.11417634 WF centre and spread 21 ( 0.824277, -0.511198, -2.766208 ) 0.46445255 WF centre and spread 22 ( 1.886636, -0.544648, -3.248580 ) 0.66878224 WF centre and spread 23 ( 1.968522, -0.213019, -2.913186 ) 0.72339456 WF centre and spread 24 ( 1.965068, -0.677025, -2.788499 ) 0.63771742 WF centre and spread 25 ( -2.511676, -0.535107, 2.770006 ) 1.16342688 WF centre and spread 26 ( -4.006714, -1.072571, 3.029986 ) 0.66309170 WF centre and spread 27 ( -4.967071, -0.934258, 2.828672 ) 0.57695735 WF centre and spread 28 ( -4.049865, -0.947572, 2.562237 ) 0.65605546 WF centre and spread 29 ( 5.433117, 1.141925, -0.860434 ) 0.69987115 WF centre and spread 30 ( 5.318741, 0.855016, 0.058766 ) 0.59653164 WF centre and spread 31 ( 2.343587, 0.657031, 0.670116 ) 0.57788495 WF centre and spread 32 ( 3.262562, 0.665619, 0.316861 ) 0.66928716 WF centre and spread 33 ( 6.420104, 10.384046, 0.116003 ) 0.86756069 WF centre and spread 34 ( 13.512421, 7.658182, -1.030438 ) 0.71526427 WF centre and spread 35 ( 3.222608, -0.878029, 3.697845 ) 0.57667797 WF centre and spread 36 ( 5.090252, 0.655475, 0.931847 ) 0.84379196 WF centre and spread 37 ( 7.689943, 9.028615, -3.084478 ) 0.64125235 WF centre and spread 38 ( 2.890957, 0.899496, -6.064272 ) 0.66930839 WF centre and spread 39 ( 3.520372, 5.671793, 2.631666 ) 0.45895973 WF centre and spread 40 ( -2.794288, -4.098386, -2.708644 ) 1.15117600 Sum of centres and spreads ( 36.245395, 30.601379, -7.517394 ) 28.07120954 Wannier Function Num: 1 Maximum Im/Re Ratio = 0.028881 Wannier Function Num: 2 Maximum Im/Re Ratio = 0.001965 Wannier Function Num: 3 Maximum Im/Re Ratio = 0.001104 Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000506 Wannier Function Num: 5 Maximum Im/Re Ratio = 0.006402 Wannier Function Num: 6 Maximum Im/Re Ratio = 0.002556 Wannier Function Num: 7 Maximum Im/Re Ratio = 0.001814 Wannier Function Num: 8 Maximum Im/Re Ratio = 0.003038 Wannier Function Num: 9 Maximum Im/Re Ratio = 0.018246 Wannier Function Num: 10 Maximum Im/Re Ratio = 0.044236 Wannier Function Num: 11 Maximum Im/Re Ratio = 0.010289 Wannier Function Num: 12 Maximum Im/Re Ratio = 0.035488 Wannier Function Num: 13 Maximum Im/Re Ratio = 0.007110 Wannier Function Num: 14 Maximum Im/Re Ratio = 0.008226 Wannier Function Num: 15 Maximum Im/Re Ratio = 0.023429 Wannier Function Num: 16 Maximum Im/Re Ratio = 0.021357 Wannier Function Num: 17 Maximum Im/Re Ratio = 0.000995 Wannier Function Num: 18 Maximum Im/Re Ratio = 0.005712 Wannier Function Num: 19 Maximum Im/Re Ratio = 0.003256 Wannier Function Num: 20 Maximum Im/Re Ratio = 0.002103 Wannier Function Num: 21 Maximum Im/Re Ratio = 0.009841 Wannier Function Num: 22 Maximum Im/Re Ratio = 0.052406 Wannier Function Num: 23 Maximum Im/Re Ratio = 0.020228 Wannier Function Num: 24 Maximum Im/Re Ratio = 0.044602 Wannier Function Num: 25 Maximum Im/Re Ratio = 0.011048 Wannier Function Num: 26 Maximum Im/Re Ratio = 0.030242 Wannier Function Num: 27 Maximum Im/Re Ratio = 0.001397 Wannier Function Num: 28 Maximum Im/Re Ratio = 0.019344 Wannier Function Num: 29 Maximum Im/Re Ratio = 0.001303 Wannier Function Num: 30 Maximum Im/Re Ratio = 0.002092 Wannier Function Num: 31 Maximum Im/Re Ratio = 0.001234 Wannier Function Num: 32 Maximum Im/Re Ratio = 0.001839 Wannier Function Num: 33 Maximum Im/Re Ratio = 0.022842 Wannier Function Num: 34 Maximum Im/Re Ratio = 0.032049 Wannier Function Num: 35 Maximum Im/Re Ratio = 0.036329 Wannier Function Num: 36 Maximum Im/Re Ratio = 0.001437 Wannier Function Num: 37 Maximum Im/Re Ratio = 0.003444 Wannier Function Num: 38 Maximum Im/Re Ratio = 0.000813 Wannier Function Num: 39 Maximum Im/Re Ratio = 0.028603 Wannier Function Num: 40 Maximum Im/Re Ratio = 0.028500 -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Mon Feb 11 10:52:52 2013 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Mon, 11 Feb 2013 09:52:52 +0000 Subject: [Wannier] MLWFs convergence In-Reply-To: References: Message-ID: <5118BF74.5080709@imperial.ac.uk> Dear Barak, Increasing the kinetic energy cutoff of your plane wave basis will give you more accurate description of the ground state of your system, but there is nothing particular about the MLWF localization that requires use of a cutoff higher what you would usually consider to be sufficient for the ground state calculation. The sampling density of the Brillouin zone can have an impact because it determines the accuracy of the finite-difference representation of the gradient operator in reciprocal space. If your system has structural symmetry, then you would expect the resulting MLWFs to also have some related symmetries, which would be reflected in the distribution of MLWF centres and spreads. Best wishes, Arash -- Dr Arash A Mostofi Departments of Materials and Physics Deputy Director, CDT on Theory and Simulation of Materials Imperial College London, London SW7 2AZ, UK +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi On 09/02/2013 08:24, Barak Hirshberg wrote: > Dear Arash, > > Thank you for your response. > I have tried several initial guesses and now I get good convergence on > the spread (1 A^2 and less) for all 40 MLWFs. > However, the maximum Im/Re ratio is still similar to what I got > previously. (see results below) > I was wondering if you have some advice on how to improve this ratio? > Would using a denser k-grid be helpful? > Should I increase my ecutwfc? > > In addition, I was wondering how reliable are just the wannier centers > in this case? are they completely non- reliable or should I still be > able to use just them. (instead of trying to plot the whole MLWF..) > > Thank you again for answering my very basic questions. > > Barak > > ____________________________ > > Final State > WF centre and spread 1 ( -2.569023, 0.644867, -0.100107 ) > 0.45251536 > WF centre and spread 2 ( -1.486477, 0.440403, 0.168346 ) > 0.64402381 > WF centre and spread 3 ( -3.048456, 0.378654, -0.122575 ) > 1.14255333 > WF centre and spread 4 ( -0.534422, 0.581838, 0.028593 ) > 0.57677559 > WF centre and spread 5 ( -4.492827, 1.158239, -1.043528 ) > 0.70919022 > WF centre and spread 6 ( -3.532550, 0.742776, -0.548374 ) > 0.58766708 > WF centre and spread 7 ( -1.418104, 0.873635, -0.024045 ) > 0.71402860 > WF centre and spread 8 ( -1.441444, 0.490485, -0.310155 ) > 0.68002955 > WF centre and spread 9 ( -2.285484, -0.399393, -3.731327 ) > 0.54667930 > WF centre and spread 10 ( 0.247320, -0.736405, -2.253549 ) > 0.81216245 > WF centre and spread 11 ( -0.197519, -0.515099, -3.033429 ) > 0.55434842 > WF centre and spread 12 ( -0.524216, -0.168141, -3.868716 ) > 0.63981439 > WF centre and spread 13 ( -4.100941, -0.618594, 2.899069 ) > 0.71635089 > WF centre and spread 14 ( -2.326516, -0.641118, 2.277893 ) > 0.81307041 > WF centre and spread 15 ( -0.883865, -0.685486, 3.533116 ) > 0.73113692 > WF centre and spread 16 ( -0.851913, -1.147348, 3.331060 ) > 0.73440009 > WF centre and spread 17 ( 3.232525, 0.916311, 0.721760 ) > 0.69679315 > WF centre and spread 18 ( 6.254851, 0.797776, -0.637205 ) > 0.70513909 > WF centre and spread 19 ( 4.394716, 0.785610, 0.562636 ) > 0.47891015 > WF centre and spread 20 ( 4.790188, 0.496984, 0.483876 ) > 1.11417634 > WF centre and spread 21 ( 0.824277, -0.511198, -2.766208 ) > 0.46445255 > WF centre and spread 22 ( 1.886636, -0.544648, -3.248580 ) > 0.66878224 > WF centre and spread 23 ( 1.968522, -0.213019, -2.913186 ) > 0.72339456 > WF centre and spread 24 ( 1.965068, -0.677025, -2.788499 ) > 0.63771742 > WF centre and spread 25 ( -2.511676, -0.535107, 2.770006 ) > 1.16342688 > WF centre and spread 26 ( -4.006714, -1.072571, 3.029986 ) > 0.66309170 > WF centre and spread 27 ( -4.967071, -0.934258, 2.828672 ) > 0.57695735 > WF centre and spread 28 ( -4.049865, -0.947572, 2.562237 ) > 0.65605546 > WF centre and spread 29 ( 5.433117, 1.141925, -0.860434 ) > 0.69987115 > WF centre and spread 30 ( 5.318741, 0.855016, 0.058766 ) > 0.59653164 > WF centre and spread 31 ( 2.343587, 0.657031, 0.670116 ) > 0.57788495 > WF centre and spread 32 ( 3.262562, 0.665619, 0.316861 ) > 0.66928716 > WF centre and spread 33 ( 6.420104, 10.384046, 0.116003 ) > 0.86756069 > WF centre and spread 34 ( 13.512421, 7.658182, -1.030438 ) > 0.71526427 > WF centre and spread 35 ( 3.222608, -0.878029, 3.697845 ) > 0.57667797 > WF centre and spread 36 ( 5.090252, 0.655475, 0.931847 ) > 0.84379196 > WF centre and spread 37 ( 7.689943, 9.028615, -3.084478 ) > 0.64125235 > WF centre and spread 38 ( 2.890957, 0.899496, -6.064272 ) > 0.66930839 > WF centre and spread 39 ( 3.520372, 5.671793, 2.631666 ) > 0.45895973 > WF centre and spread 40 ( -2.794288, -4.098386, -2.708644 ) > 1.15117600 > Sum of centres and spreads ( 36.245395, 30.601379, -7.517394 ) > 28.07120954 > > Wannier Function Num: 1 Maximum Im/Re Ratio = 0.028881 > Wannier Function Num: 2 Maximum Im/Re Ratio = 0.001965 > Wannier Function Num: 3 Maximum Im/Re Ratio = 0.001104 > Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000506 > Wannier Function Num: 5 Maximum Im/Re Ratio = 0.006402 > Wannier Function Num: 6 Maximum Im/Re Ratio = 0.002556 > Wannier Function Num: 7 Maximum Im/Re Ratio = 0.001814 > Wannier Function Num: 8 Maximum Im/Re Ratio = 0.003038 > Wannier Function Num: 9 Maximum Im/Re Ratio = 0.018246 > Wannier Function Num: 10 Maximum Im/Re Ratio = 0.044236 > Wannier Function Num: 11 Maximum Im/Re Ratio = 0.010289 > Wannier Function Num: 12 Maximum Im/Re Ratio = 0.035488 > Wannier Function Num: 13 Maximum Im/Re Ratio = 0.007110 > Wannier Function Num: 14 Maximum Im/Re Ratio = 0.008226 > Wannier Function Num: 15 Maximum Im/Re Ratio = 0.023429 > Wannier Function Num: 16 Maximum Im/Re Ratio = 0.021357 > Wannier Function Num: 17 Maximum Im/Re Ratio = 0.000995 > Wannier Function Num: 18 Maximum Im/Re Ratio = 0.005712 > Wannier Function Num: 19 Maximum Im/Re Ratio = 0.003256 > Wannier Function Num: 20 Maximum Im/Re Ratio = 0.002103 > Wannier Function Num: 21 Maximum Im/Re Ratio = 0.009841 > Wannier Function Num: 22 Maximum Im/Re Ratio = 0.052406 > Wannier Function Num: 23 Maximum Im/Re Ratio = 0.020228 > Wannier Function Num: 24 Maximum Im/Re Ratio = 0.044602 > Wannier Function Num: 25 Maximum Im/Re Ratio = 0.011048 > Wannier Function Num: 26 Maximum Im/Re Ratio = 0.030242 > Wannier Function Num: 27 Maximum Im/Re Ratio = 0.001397 > Wannier Function Num: 28 Maximum Im/Re Ratio = 0.019344 > Wannier Function Num: 29 Maximum Im/Re Ratio = 0.001303 > Wannier Function Num: 30 Maximum Im/Re Ratio = 0.002092 > Wannier Function Num: 31 Maximum Im/Re Ratio = 0.001234 > Wannier Function Num: 32 Maximum Im/Re Ratio = 0.001839 > Wannier Function Num: 33 Maximum Im/Re Ratio = 0.022842 > Wannier Function Num: 34 Maximum Im/Re Ratio = 0.032049 > Wannier Function Num: 35 Maximum Im/Re Ratio = 0.036329 > Wannier Function Num: 36 Maximum Im/Re Ratio = 0.001437 > Wannier Function Num: 37 Maximum Im/Re Ratio = 0.003444 > Wannier Function Num: 38 Maximum Im/Re Ratio = 0.000813 > Wannier Function Num: 39 Maximum Im/Re Ratio = 0.028603 > Wannier Function Num: 40 Maximum Im/Re Ratio = 0.028500 > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier >