[Wannier] How to choose the trial orbitals and decrease the spread of omega

[Arash Mostofi]

Dear Jinyang Xi,

You appear to be using an outer window of 43 bands, out of which you are 
disentangling and localising 39 WFs. In my experience a somewhat larger 
outer energy window is required in order to include the anti-bonding 
states needed to obtain atom-centred, atomic-like pz orbitals. My first 
suggestion, therefore, would be to include more states in the outer 
energy window.

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 01/11/2012 13:47, 奚晋扬 wrote:
> Dear all,
>         I want to calculate the MLWFs of graphdiyne. The primitive cell
> has 18 C-atoms. For the C-atoms in the hexagonal ring, the trial
> projections are pz orbitals on each atom and sp2 orbitals on alternate
> atoms. For the other C-atoms, I use the sp orbitals. There are 39
> wannier functions. The num_bands = 43, and the bands of interest are
> HOMO-1(35th ), HOMO(36th), LUMO(37th)and LUMO+1(38th). So I use the
> disentangled method. However, in my .wout file, the spread of omega I is
> so lagre, about 40, although a lot of WFs are very localized. The .wout:
>   Final State
>    WF centre and spread    1  (  1.076002,  0.624744,  0.002947 )
> 0.66199993
>    WF centre and spread    2  (  1.067850, -0.595971,  0.002845 )
> 0.64417912
>    WF centre and spread    3  (  2.117966, -0.002185,  0.010908 )
> 0.56469766
>    WF centre and spread    4  (  1.745811,  0.131225, -0.017504 )
> 4.35942073
>    WF centre and spread    5  ( -1.031568,  1.855268,  0.006982 )
> 0.56739073
>    WF centre and spread    6  ( -1.067825,  0.595976,  0.000972 )
> 0.64377620
>    WF centre and spread    7  (  0.020317, 1.217880,  0.001833 )
> 0.65176518
>    WF centre and spread    8  ( -1.653773,  3.064380, -0.337520 )
> 1.55383693
>    WF centre and spread    9  ( -1.081328, -0.624300,  0.001276 )
> 0.65436856
>    WF centre and spread   10  ( -1.056823, -1.835335,  0.003645 )
> 0.56313143
>    WF centre and spread   11  ( -0.017376, -1.221815,  0.003397 )
> 0.64502567
>    WF centre and spread   12  ( -1.564870, -0.247860, -0.003053 )
> 4.17657777
>    WF centre and spread   13  ( -0.745907,  1.446679, -0.009536 )
> 3.47093000
>    WF centre and spread   14  (  0.763744, -1.429825, -0.019982 ) 3.36684750
>    WF centre and spread   15  (  1.150881,  1.996512, -0.313840 )
> 1.98261855
>    WF centre and spread   16  (  3.632404,  0.018165, -0.262210 )
> 2.83927959
>    WF centre and spread   17  (  6.984434, -4.083741,  0.324399 )
> 2.23188276
>    WF centre and spread   18  (  4.674764,  0.000619,  0.011365 )
> 0.53390261
>    WF centre and spread   19  (  3.465846,  0.336817,  0.135275 )
> 1.10853829
>    WF centre and spread   20  ( -2.995956,  5.039696,  0.340602 )
> 1.52751738
>    WF centre and spread   21  ( -1.680230,  2.488607,  0.000003 )
> 1.34823868
>    WF centre and spread   22  ( -1.653752,  3.064138,  0.337094 )
> 1.55064848
>    WF centre and spread   23  ( -2.657049,  3.864195,  0.000160 )
> 0.92852712
>    WF centre and spread   24  ( -3.476589, -0.206955,  0.284315 )
> 1.79503782
>    WF centre and spread   25  ( -2.034075, -2.803856,  0.000985 )
> 0.90241280
>    WF centre and spread   26  ( -1.413617, -3.163388,  0.000863 )
> 0.89632770
>    WF centre and spread   27  ( -2.365769, -4.083989, -0.325153 )
> 2.24188354
>    WF centre and spread   28  ( -2.118590,  0.002076,  0.001316 )
> 0.56447288
>    WF centre and spread 29  ( -3.460396,  0.352877,  0.007797 )
> 1.04881161
>    WF centre and spread   30  ( -3.480038, -0.189120, -0.294345 )
> 1.88815218
>    WF centre and spread   31  ( -5.886417, -0.341211,  0.114141 )
> 1.06461947
>    WF centre and spread   32  (  1.651359, -2.495254,  0.000007 )
> 1.37690716
>    WF centre and spread   33  (  1.032933, -1.853267,  0.014508 )
> 0.56739723
>    WF centre and spread   34  (  2.656694, -3.864389,  0.000157 )
> 0.92988618
>    WF centre and spread   35  (  1.679128, -3.058103, -0.341325 )
> 1.53370893
>    WF centre and spread   36  (  2.027527,  2.808620, 0.000703 )
> 0.90874169
>    WF centre and spread   37  (  1.147476,  1.991083,  0.312248 )
> 1.93847917
>    WF centre and spread   38  (  3.293496,  5.758658, -0.005520 )
> 3.55700827
>    WF centre and spread   39  (  1.421596,  3.159567,  0.000616 )
> 0.90205438
>    Sum of centres and spreads (  0.168280,  7.717218, -0.008628 )
> 58.69100187
>           Spreads (Ang^2)       Omega I      =    40.055372260
>          ================       Omega D      =     0.085485984
>                                 Omega OD     =    18.550153335
>    Final Spread (Ang^2)       Omega Total  =    58.691011579
> Can you help me for choosing the trial orbitals? Thank you!
> Best wishes!
> Jinyang Xi
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier
>