From balabi at qq.com Mon May 1 16:59:36 2017 From: balabi at qq.com (balabi) Date: Mon, 1 May 2017 22:59:36 +0800 Subject: [Wannier] Fw: different initial projection get same wannierisation result, however, the hr.dat has significant imaginary part for many situation Message-ID: An HTML attachment was scrubbed... URL: From balabi at qq.com Mon May 1 17:32:58 2017 From: balabi at qq.com (balabi) Date: Mon, 1 May 2017 23:32:58 +0800 Subject: [Wannier] What is correct usage of translate_home_cell and translation_centre_frac? Message-ID: An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Mon May 1 21:33:44 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Mon, 1 May 2017 19:33:44 +0000 Subject: [Wannier] different initial projection get same wannierisation result, however, the hr.dat has significant imaginary part for many situation In-Reply-To: References: Message-ID: Dear Wannier90 user, One of the conventions for the use of this mailing list is to sign with your name and affiliation in all posts, and we would all be very grateful if you would please adhere to this convention. Regarding your question below, it seems like your WFs may not be entirely real. If you plot them (wannier_plot = true), the code should report at the end of the .wout file whether the WFs have any significant imaginary part. Of course if you start the minimisation with an initial guess that is somewhat perverse (eg, with projection orbitals that have the wrong symmetry in comparison to what one expects to find) then the minimisation algorthim is going to have more difficulty in finding the correct WFs. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Director, Thomas Young Centre @Imperial Imperial College London On 1 May 2017, at 15:59, balabi > wrote: I am new to wannier90 and after some experiences with it, I found a problem. I am using wannier90-2.1.0. Take example05 diamond as an example. The example uses delicate initial projection f=0.0,0.0,0.0:s f=0.0,0.0,0.5:s f=0.0,0.5,0.0:s f=0.5,0.0,0.0:s These are s orbitals located on center of C-C bond. I say the projection is delicate, because the spread is almost minimal even in the first iteration, so the convergence is fast. I use below convergence options conv_window = 10 conv_tol = 1.d-15 the convergence is done in 74 steps. And examine hr.dat file, all imaginary part is zero. -3 1 1 1 1 0.007379 0.000000 -3 1 1 2 1 -0.008540 0.000000 -3 1 1 3 1 -0.008540 0.000000 -3 1 1 4 1 -0.008540 0.000000 -3 1 1 1 2 -0.008540 -0.000000 But as http://mailman.qe-forge.org/pipermail/wannier/2017-April/001350.html says for non-entangle case, wannierisation is robust to initial projection. As a test and for reproducibility, I choose below projection instead of random projection f=0.0,0.0,0.0:dxy f=0.0,0.0,0.5:dxy f=0.0,0.5,0.0:dxy f=0.5,0.0,0.0:dxy conv_window and conv_tol are as previous. The convergence takes much more steps, totally 1168 steps. But the final state is the same to every digit in wout file, and xsf file visually the same in xcrysden Final State WF centre and spread 1 ( -0.806995, 0.806995, 0.000000 ) 0.58022874 WF centre and spread 2 ( -0.000000, 0.000000, -0.000000 ) 0.58022873 WF centre and spread 3 ( -0.806995, -0.000000, 0.806995 ) 0.58022875 WF centre and spread 4 ( -0.000000, 0.806995, 0.806995 ) 0.58022873 Sum of centres and spreads ( -1.613990, 1.613990, 1.613990 ) 2.32091495 Spreads (Ang^2) Omega I = 1.954626519 ================ Omega D = 0.000000000 Omega OD = 0.366288427 Final Spread (Ang^2) Omega Total = 2.320914946 However, if we look at the hr.dat this time. The content is as below -3 1 1 1 1 0.007379 0.000000 -3 1 1 2 1 -0.007476 0.004128 -3 1 1 3 1 0.008130 -0.002616 -3 1 1 4 1 0.008218 -0.002326 -3 1 1 1 2 -0.007476 -0.004128 -3 1 1 2 2 0.007379 0.000000 -3 1 1 3 2 0.008382 0.001639 I really don't understand why such a significant imaginary parts considering that we have exactly the same wannierisation result? Besides, I've tried many random projection all get same wannierisation, but failed to get even one clean hr.dat with zero imaginary part. _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Mon May 1 21:36:45 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Mon, 1 May 2017 19:36:45 +0000 Subject: [Wannier] What is correct usage of translate_home_cell and translation_centre_frac? In-Reply-To: References: Message-ID: <3D4B3245-2050-4B78-89A3-AA70FA3F5E96@ic.ac.uk> Dear Wannier90 user, One of the conventions for the use of this mailing list is to sign with your name and affiliation in all posts, and we would all be very grateful if you would please adhere to this convention. I think translate_home_cell is working as expected: those centres reported in the .xyz file (in Cartesian coordinates in Angstrom) do seem to be in the home cell (ie, if you convert the coordinates to fractional coordinates of the real-space lattice, the coefficients will be in the range 0 to 1). Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Director, Thomas Young Centre @Imperial Imperial College London On 1 May 2017, at 16:32, balabi > wrote: Hi, everyone. I am trying to use translate_home_cell in order to make all wannier centers located inside home unit cell. But I found it is not working as I expected it to be. I am using wannier90-2.1.0. Take example05 diamond as an example. If I change the projection to below f=0.39665,0.39200,0.66574:s f=0.70175,0.45505,0.00521:s f=0.03213,0.17029,0.53110:s f=0.22014,0.25707,0.88199:s After wannierisation, the final center is WF centre and spread 1 ( -2.420986, 1.613991, 0.806995 ) 0.58022873 WF centre and spread 2 ( -1.613990, 0.806995, 2.420986 ) 0.58022875 WF centre and spread 3 ( -0.806995, 0.806995, -0.000000 ) 0.58022874 WF centre and spread 4 ( -1.613991, 1.613990, -0.000000 ) 0.58022873 However the lattice parameter is a_1 -1.613990 0.000000 1.613990 a_2 0.000000 1.613990 1.613990 a_3 -1.613990 1.613990 0.000000 so several centers is out of home cell. According to user guide, I set options translate_home_cell=true write_xyz=true re-run whole process, I got the content of .xyz file is still the same. This doesn't bring wannier center to home cell. X -2.42098572 1.61399050 0.80699526 X -1.61399048 0.80699524 2.42098570 X -0.80699525 2.42098572 1.61399048 X -0.00000002 1.61399047 1.61399048 C 0.40349762 -0.40349762 -0.40349762 C -0.40349762 0.40349762 0.40349762 Am I misunderstand the purpose of translate_home_cell? what is the usage of translate_home_cell? Besides, there is also an option called translation_centre_frac. I tried to set it as translation_centre_frac=(/0.,0.,0./) However, nothing changes. So the second question: what is the purpose of translation_centre_frac? _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From balabi at qq.com Tue May 2 02:29:30 2017 From: balabi at qq.com (balabi) Date: Tue, 2 May 2017 08:29:30 +0800 Subject: [Wannier] different initial projection get same wannierisation In-Reply-To: <> Message-ID: An HTML attachment was scrubbed... URL: From balabi at qq.com Tue May 2 02:48:11 2017 From: balabi at qq.com (balabi) Date: Tue, 2 May 2017 08:48:11 +0800 Subject: [Wannier] What is correct usage of translate_home_cell and In-Reply-To: <<3D4B3245-2050-4B78-89A3-AA70FA3F5E96@ic.ac.uk>> Message-ID: An HTML attachment was scrubbed... URL: From balabi at qq.com Tue May 2 03:40:32 2017 From: balabi at qq.com (=?gb18030?B?sM3ArbHI?=) Date: Tue, 2 May 2017 09:40:32 +0800 Subject: [Wannier] Fw: Re: different initial projection get same wannierisation result, however, the hr.dat has significant imaginary part for many situation Message-ID: previous email somehow gets scrubbed. So this is another try. Dear Arash, Thank you so much for quick reply. I previous send email with wrong address. But this mail address is registered. Sorry for the confusion. Return to the question. I said the final state printed in wout is the same for both cases. Do you mean this part showing Im/Re ratio? Time to calculate interpolated band structure 0.028 (sec) Wannier Function Num: 1 Maximum Im/Re Ratio = 0.000006 Wannier Function Num: 2 Maximum Im/Re Ratio = 0.000007 Wannier Function Num: 3 Maximum Im/Re Ratio = 0.000009 Wannier Function Num: 4 Maximum Im/Re Ratio = 0.000008 But this part is also the same for both cases. I think the question now is not that the WF is not correct. It is that the WF is exactly the same while hr.dat is significantly different. my .win file is as below. The scf and nscf file is the same as example05. I used 4x4x4 grid. You could check that if you have time, thank you very much ---------------------------- num_bands = 4 num_wann=4 num_iter=10000 conv_window = 10 conv_tol = 1.d-15 !-----output options----- bands_plot=true write_hr=true write_xyz=true wannier_plot=true wannier_plot_supercell=3 begin projections f=0.0,0.0,0.0:dxy f=0.0,0.0,0.5:dxy f=0.0,0.5,0.0:dxy f=0.5,0.0,0.0:dxy end projections Begin Kpoint_Path gG 0. 0. 0. X 0. 0.5 0.5 X 0. 0.5 0.5 W -0.25 0.5 0.25 W -0.25 0.5 0.25 K -0.375 0.375 0. K -0.375 0.375 0. gG 0. 0. 0. gG 0. 0. 0. L 0. 0.5 0. L 0. 0.5 0. U 0. 0.625 0.375 U 0. 0.625 0.375 W -0.25 0.5 0.25 W -0.25 0.5 0.25 L 0. 0.5 0. L 0. 0.5 0. K -0.375 0.375 0. End Kpoint_Path begin unit_cell_cart Bohr -3.05 0. 3.05 0. 3.05 3.05 -3.05 3.05 0. end unit_cell_cart begin atoms_frac C -0.125 -0.125 -0.125 C 0.125 0.125 0.125 end atoms_frac mp_grid : 4 4 4 begin KPOINTS 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.75000000 0.00000000 0.25000000 0.00000000 0.00000000 0.25000000 0.25000000 0.00000000 0.25000000 0.50000000 0.00000000 0.25000000 0.75000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.25000000 0.00000000 0.50000000 0.50000000 0.00000000 0.50000000 0.75000000 0.00000000 0.75000000 0.00000000 0.00000000 0.75000000 0.25000000 0.00000000 0.75000000 0.50000000 0.00000000 0.75000000 0.75000000 0.25000000 0.00000000 0.00000000 0.25000000 0.00000000 0.25000000 0.25000000 0.00000000 0.50000000 0.25000000 0.00000000 0.75000000 0.25000000 0.25000000 0.00000000 0.25000000 0.25000000 0.25000000 0.25000000 0.25000000 0.50000000 0.25000000 0.25000000 0.75000000 0.25000000 0.50000000 0.00000000 0.25000000 0.50000000 0.25000000 0.25000000 0.50000000 0.50000000 0.25000000 0.50000000 0.75000000 0.25000000 0.75000000 0.00000000 0.25000000 0.75000000 0.25000000 0.25000000 0.75000000 0.50000000 0.25000000 0.75000000 0.75000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.25000000 0.50000000 0.00000000 0.50000000 0.50000000 0.00000000 0.75000000 0.50000000 0.25000000 0.00000000 0.50000000 0.25000000 0.25000000 0.50000000 0.25000000 0.50000000 0.50000000 0.25000000 0.75000000 0.50000000 0.50000000 0.00000000 0.50000000 0.50000000 0.25000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75000000 0.50000000 0.75000000 0.00000000 0.50000000 0.75000000 0.25000000 0.50000000 0.75000000 0.50000000 0.50000000 0.75000000 0.75000000 0.75000000 0.00000000 0.00000000 0.75000000 0.00000000 0.25000000 0.75000000 0.00000000 0.50000000 0.75000000 0.00000000 0.75000000 0.75000000 0.25000000 0.00000000 0.75000000 0.25000000 0.25000000 0.75000000 0.25000000 0.50000000 0.75000000 0.25000000 0.75000000 0.75000000 0.50000000 0.00000000 0.75000000 0.50000000 0.25000000 0.75000000 0.50000000 0.50000000 0.75000000 0.50000000 0.75000000 0.75000000 0.75000000 0.00000000 0.75000000 0.75000000 0.25000000 0.75000000 0.75000000 0.50000000 0.75000000 0.75000000 0.75000000 end kpoints -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Tue May 2 09:54:57 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Tue, 2 May 2017 07:54:57 +0000 Subject: [Wannier] What is correct usage of translate_home_cell and In-Reply-To: References: Message-ID: <83F635A3-DC11-43F5-B91B-DFFA01F90EA4@ic.ac.uk> Dear Wannier90 user, We still do not know who you are or where you are from? translate_home_cell only affects the centres written to the xyz file, nothing else. On the other hand, translation_centre_frac actually modifies the phase factors that are used to calculate the Hamiltonian in the WF basis. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Director, Thomas Young Centre @Imperial Imperial College London On 2 May 2017, at 01:48, balabi > wrote: Dear Arash, Thank you so much for reply. You are right. They are indeed still in the home cell. They are so 'far away' from C atom, makes me feel they are not in the home cell. I should have double check that. Besides, I think I don't quite understand translation_centre_frac. It seems that translation_centre_frac is similar to translate_home_cell except that it can translate to WF centers to arbitray cell? Am I right? _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From balabi at qq.com Tue May 2 16:11:17 2017 From: balabi at qq.com (balabi) Date: Tue, 2 May 2017 22:11:17 +0800 Subject: [Wannier] What is correct usage of translate_home_cell and In-Reply-To: <<83F635A3-DC11-43F5-B91B-DFFA01F90EA4@ic.ac.uk>> Message-ID: <92BD8AC6-F708-4C2B-A2D2-521E6DF809A8@qq.com> An HTML attachment was scrubbed... URL: From jir520 at mail.usask.ca Fri May 5 00:54:04 2017 From: jir520 at mail.usask.ca (Ranasinghe, Jayangani) Date: Thu, 4 May 2017 22:54:04 +0000 Subject: [Wannier] number of bands needs to wannierize Message-ID: Dear users and developers I am new to wannier code and trying to understand how to do this correctly. I read several papers on this and followed examples. However I am bit confused about the number of wannier bands within the outer window. Do we need to wannierize all the full bands within the outer window.? Or can we use larger window above to our top most projection? Thank you for your guidance Inoka From hl432 at cam.ac.uk Tue May 16 11:11:36 2017 From: hl432 at cam.ac.uk (Haichang Lu) Date: Tue, 16 May 2017 10:11:36 +0100 Subject: [Wannier] Principle layers Message-ID: Dear All, I am conducting lcr transport calculation while I found a message in the end of my unfinished calculation. Reading CNNRAC_LCR.unkg file Sorting WFs into principal layers Inconsistent number of groups among principal layers: restarting sorting... Sorting WFs into principal layers Exiting....... Sorting techniques exhausted: Inconsistent number of groups among principal layers I set number of unit cell in side the principle layers into 1 and number of wannier functions inside the principle layer into 54, which is the number of wannier function of a unit cell of lead. I only put one unit cell in the left and right lead. However, when I calculate your tutorial of example 15 of defect CNT, I found lcr need 4 Principle layers, with 2 at each end. I wonder if only 1 unit cell at each lead is enough? Or more for buffer region. And can anyone explain what is sorted index and unsorted index in principle layer sorting procedure? -- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 From hl432 at cam.ac.uk Tue May 16 15:47:32 2017 From: hl432 at cam.ac.uk (Haichang Lu) Date: Tue, 16 May 2017 14:47:32 +0100 Subject: [Wannier] Principle layers In-Reply-To: References: Message-ID: <2e525746edf7640213fc6f617a10f8c8@cam.ac.uk> Dear All, Below is the input file: num_bands = 554 num_wann = 461 conv_tol = 1.0d-7 conv_window = 20 translate_home_cell = .true. !dis_win_max = 7.5 !dis_froz_max = -2.30 !dis_conv_tol = 1.0d-9 !dis_conv_window = 20 !guiding_centres = .true. !num_print_cycles = 10 # Transport transport = .true. transport_mode = lcr tran_read_ht = .false. one_dim_axis = z fermi_energy = 0 tran_win_min = -15 tran_win_max = 15 tran_energy_step = 0.01 translation_centre_frac = 0.5 0.5 0.5 tran_num_cell_ll = 1 tran_num_rr = 54 tran_num_ll = 54 dist_cutoff = 4.26 dist_cutoff_mode = one_dim ! SYSTEM begin unit_cell_cart Ang 28.620869129221902 0.000000000000000 0.000000000000000 0.000000000000000 19.999999943129701 0.000000000000000 0.000000000000000 0.000000000000000 37.350000000000001 end unit_cell_cart ! KPOINTS mp_grid : 1 1 1 gamma_only = .true. begin kpoints 0.0000 0.0000 0.0000 end kpoints begin atoms_frac H 0.7916897963503170 0.5000000000000000 0.0833335855333369 H 0.7913155200514430 0.5000000000000000 0.0183656282099692 H 0.7791431992206470 0.5000000000000000 0.5645279115988290 H 0.7897125368888751 0.5000000000000000 0.3058757052405540 H 0.7829463627080721 0.5000000000000000 0.4234103020578370 H 0.7782859350387951 0.5000000000000000 0.2458710458605870 H 0.2130143618650380 0.5000000000000000 0.3588307318330350 H 0.2106135864276420 0.5000000000000000 0.1988481685591510 H 0.7909185619247100 0.5000000000000000 0.1347422094847110 H 0.7916897963503170 0.5000000000000000 0.8566347766602950 H 0.7913155200514430 0.5000000000000000 0.7916668193369280 H 0.7897125368888751 0.5000000000000000 0.6297418295858240 H 0.7829463627080721 0.5000000000000000 0.7472764264031101 H 0.2130143618650380 0.5000000000000000 0.6826968561783050 H 0.2106135864276420 0.5000000000000000 0.9721493596861091 H 0.7909185619247100 0.5000000000000000 0.9080434006116691 H -0.7916897963503171 -0.4999999999999999 0.0833335855333369 H -0.7913155200514431 -0.4999999999999999 0.0183656282099692 H -0.7791431992206470 -0.4999999999999999 0.5645279115988290 H -0.7897125368888751 -0.4999999999999999 0.3058757052405540 H -0.7829463627080721 -0.4999999999999999 0.4234103020578370 H -0.7782859350387951 -0.4999999999999999 0.2458710458605870 H -0.2130143618650380 -0.4999999999999999 0.3588307318330350 H -0.2106135864276420 -0.4999999999999999 0.1988481685591510 H -0.7909185619247100 -0.4999999999999999 0.1347422094847110 H -0.7916897963503171 -0.4999999999999999 0.8566347766602950 H -0.7913155200514431 -0.4999999999999999 0.7916668193369280 H -0.7897125368888751 -0.4999999999999999 0.6297418295858240 H -0.7829463627080721 -0.4999999999999999 0.7472764264031101 H -0.2130143618650380 -0.4999999999999999 0.6826968561783050 H -0.2106135864276420 -0.4999999999999999 0.9721493596861091 H -0.7909185619247100 -0.4999999999999999 0.9080434006116691 C 0.6729156662837390 0.5000000000000000 0.0322057694193174 C 0.5860633006754320 0.5000000000000000 0.0322593010744883 C 0.5862035487667270 0.5000000000000000 0.0701230208318563 C 0.6730111800649791 0.5000000000000000 0.0701825151526256 C 0.7582779001913660 0.5000000000000000 0.0694128748721615 C 0.5429794153497181 0.5000000000000000 0.0136398495035532 C 0.7159222600512420 0.5000000000000000 0.0132857947974614 C 0.7580701906683771 0.5000000000000000 0.0325885057248087 C 0.5430518040335920 0.5000000000000000 0.0886410538667277 C 0.7161764564165680 0.5000000000000000 0.0890235964381273 C 0.6293512161501750 0.5000000000000000 0.0887866116352957 C 0.3707495517778540 0.5000000000000000 0.0138691859915831 C 0.7100575780461551 0.5000000000000000 0.5630999409967971 C 0.6254498231276130 0.5000000000000000 0.4590978850259961 C 0.5427776729176240 0.5000000000000000 0.5640117632252351 C 0.6268260676191521 0.5000000000000000 0.5664751285823861 C 0.6693077194087240 0.5000000000000000 0.5104709563837421 C 0.5838734492966430 0.5000000000000000 0.5109947742621080 C 0.6720848562201960 0.5000000000000000 0.1453443671660630 C 0.5423701133239530 0.5000000000000000 0.2016472474734690 C 0.5857078049960651 0.5000000000000000 0.1449010260227780 C 0.7125855186181920 0.5000000000000000 0.2031336373040880 C 0.5806003373203190 0.5000000000000000 0.4019578680972360 C 0.7066491885845430 0.5000000000000000 0.2411935801252300 C 0.6289853281709690 0.5000000000000000 0.1264239152504680 C 0.7528271895459711 0.5000000000000000 0.2967909283232960 C 0.6701775459043550 0.5000000000000000 0.4028111709414560 C 0.5442679390736830 0.5000000000000000 0.2396395787413580 C 0.7506639014781411 0.5000000000000000 0.4075700864928201 C 0.6259223798636610 0.5000000000000000 0.2387446780164340 C 0.5424157505876360 0.5000000000000000 0.3484920133994860 C 0.6709015158357080 0.5000000000000000 0.1830745114179230 C 0.7132981115705910 0.5000000000000000 0.3512122806967161 C 0.5850234718680230 0.5000000000000000 0.1826539444360870 C 0.6274622193340150 0.5000000000000000 0.2011588867630210 C 0.4570559687221881 0.5000000000000000 0.1263171724481740 C 0.7156492555177431 0.5000000000000000 0.1273846272935230 C 0.7570605345701631 0.5000000000000000 0.1480484956630520 C 0.7558469487007951 0.5000000000000000 0.1848443171960220 C 0.6729156662837390 0.5000000000000000 0.8055069605462740 C 0.5860633006754320 0.5000000000000000 0.8055604922014470 C 0.5862035487667270 0.5000000000000000 0.8434242119588160 C 0.6730111800649791 0.5000000000000000 0.8434837062795830 C 0.7582779001913660 0.5000000000000000 0.8427140659991210 C 0.5429794153497181 0.5000000000000000 0.7869410406305110 C 0.7159222600512420 0.5000000000000000 0.7865869859244210 C 0.7580701906683771 0.5000000000000000 0.8058896968517670 C 0.5430518040335920 0.5000000000000000 0.8619422449936880 C 0.7161764564165680 0.5000000000000000 0.8623247875650870 C 0.5806003373203190 0.5000000000000000 0.7258239924425070 C 0.7528271895459711 0.5000000000000000 0.6206570526685660 C 0.6701775459043550 0.5000000000000000 0.7266772952867270 C 0.7506639014781411 0.5000000000000000 0.7314362108380911 C 0.5424157505876360 0.5000000000000000 0.6723581377447570 C 0.7132981115705910 0.5000000000000000 0.6750784050419850 C 0.6293512161501750 0.5000000000000000 0.8620878027622541 C 0.3707495517778540 0.5000000000000000 0.7871703771185400 C 0.6720848562201960 0.5000000000000000 0.9186455582930210 C 0.5441170903208520 0.5000000000000000 0.9749484386004280 C 0.5857078049960651 0.5000000000000000 0.9182022171497360 C 0.7160794726119890 0.5000000000000000 0.9764348284310469 C 0.6289853281709690 0.5000000000000000 0.8997251063774260 C 0.6709015158357080 0.5000000000000000 0.9563757025448830 C 0.5850234718680230 0.5000000000000000 0.9559551355630441 C 0.6309561733278130 0.5000000000000000 0.9744600778899790 C 0.4570559687221881 0.5000000000000000 0.8996183635751330 C 0.7156492555177431 0.5000000000000000 0.9006858184204830 C 0.7570605345701631 0.5000000000000000 0.9213496867900080 C 0.7575939256976930 0.5000000000000000 0.9581455083229811 C -0.6729156662837391 -0.4999999999999999 0.0322057694193174 C -0.5860633006754320 -0.4999999999999999 0.0322593010744883 C -0.5862035487667271 -0.4999999999999999 0.0701230208318563 C -0.6730111800649791 -0.4999999999999999 0.0701825151526256 C -0.7582779001913661 -0.4999999999999999 0.0694128748721615 C -0.5429794153497182 -0.4999999999999999 0.0136398495035532 C -0.7159222600512422 -0.4999999999999999 0.0132857947974614 C -0.7580701906683771 -0.4999999999999999 0.0325885057248087 C -0.5430518040335920 -0.4999999999999999 0.0886410538667277 C -0.7161764564165681 -0.4999999999999999 0.0890235964381273 C -0.6293512161501750 -0.4999999999999999 0.0887866116352957 C -0.3707495517778540 -0.4999999999999999 0.0138691859915831 C -0.7100575780461551 -0.4999999999999999 0.5630999409967971 C -0.6254498231276131 -0.4999999999999999 0.4590978850259961 C -0.5427776729176241 -0.4999999999999999 0.5640117632252351 C -0.6268260676191522 -0.4999999999999999 0.5664751285823861 C -0.6693077194087241 -0.4999999999999999 0.5104709563837421 C -0.5838734492966431 -0.4999999999999999 0.5109947742621080 C -0.6720848562201961 -0.4999999999999999 0.1453443671660630 C -0.5423701133239531 -0.4999999999999999 0.2016472474734690 C -0.5857078049960651 -0.4999999999999999 0.1449010260227780 C -0.7125855186181921 -0.4999999999999999 0.2031336373040880 C -0.5806003373203191 -0.4999999999999999 0.4019578680972360 C -0.7066491885845431 -0.4999999999999999 0.2411935801252300 C -0.6289853281709690 -0.4999999999999999 0.1264239152504680 C -0.7528271895459712 -0.4999999999999999 0.2967909283232960 C -0.6701775459043551 -0.4999999999999999 0.4028111709414560 C -0.5442679390736831 -0.4999999999999999 0.2396395787413580 C -0.7506639014781411 -0.4999999999999999 0.4075700864928201 C -0.6259223798636611 -0.4999999999999999 0.2387446780164340 C -0.5424157505876361 -0.4999999999999999 0.3484920133994860 C -0.6709015158357080 -0.4999999999999999 0.1830745114179230 C -0.7132981115705911 -0.4999999999999999 0.3512122806967161 C -0.5850234718680231 -0.4999999999999999 0.1826539444360870 C -0.6274622193340151 -0.4999999999999999 0.2011588867630210 C -0.4570559687221880 -0.4999999999999999 0.1263171724481740 C -0.7156492555177432 -0.4999999999999999 0.1273846272935230 C -0.7570605345701631 -0.4999999999999999 0.1480484956630520 C -0.7558469487007951 -0.4999999999999999 0.1848443171960220 C -0.6729156662837391 -0.4999999999999999 0.8055069605462740 C -0.5860633006754320 -0.4999999999999999 0.8055604922014470 C -0.5862035487667271 -0.4999999999999999 0.8434242119588160 C -0.6730111800649791 -0.4999999999999999 0.8434837062795830 C -0.7582779001913661 -0.4999999999999999 0.8427140659991210 C -0.5429794153497182 -0.4999999999999999 0.7869410406305110 C -0.7159222600512422 -0.4999999999999999 0.7865869859244210 C -0.7580701906683771 -0.4999999999999999 0.8058896968517670 C -0.5430518040335920 -0.4999999999999999 0.8619422449936880 C -0.7161764564165681 -0.4999999999999999 0.8623247875650870 C -0.5806003373203191 -0.4999999999999999 0.7258239924425070 C -0.7528271895459712 -0.4999999999999999 0.6206570526685660 C -0.6701775459043551 -0.4999999999999999 0.7266772952867270 C -0.7506639014781411 -0.4999999999999999 0.7314362108380911 C -0.5424157505876361 -0.4999999999999999 0.6723581377447570 C -0.7132981115705911 -0.4999999999999999 0.6750784050419850 C -0.6293512161501750 -0.4999999999999999 0.8620878027622541 C -0.3707495517778540 -0.4999999999999999 0.7871703771185400 C -0.6720848562201961 -0.4999999999999999 0.9186455582930210 C -0.5441170903208521 -0.4999999999999999 0.9749484386004280 C -0.5857078049960651 -0.4999999999999999 0.9182022171497360 C -0.7160794726119891 -0.4999999999999999 0.9764348284310469 C -0.6289853281709690 -0.4999999999999999 0.8997251063774260 C -0.6709015158357080 -0.4999999999999999 0.9563757025448830 C -0.5850234718680231 -0.4999999999999999 0.9559551355630441 C -0.6309561733278130 -0.4999999999999999 0.9744600778899790 C -0.4570559687221880 -0.4999999999999999 0.8996183635751330 C -0.7156492555177432 -0.4999999999999999 0.9006858184204830 C -0.7570605345701631 -0.4999999999999999 0.9213496867900080 C -0.7575939256976931 -0.4999999999999999 0.9581455083229811 C 0.5000000000000000 0.5000000000000000 0.0699927967458334 C 0.5000000000000000 0.5000000000000000 0.0322510549594650 C 0.5000000000000000 0.5000000000000000 0.2969510463517080 C 0.5000000000000000 0.5000000000000000 0.4043188842729510 C 0.5000000000000000 0.5000000000000000 0.1451349618570710 C 0.5000000000000000 0.5000000000000000 0.1827134961476530 C 0.5000000000000000 0.5000000000000000 0.8432939878727941 C 0.5000000000000000 0.5000000000000000 0.8055522460864220 C 0.5000000000000000 0.5000000000000000 0.6208171706969800 C 0.5000000000000000 0.5000000000000000 0.7281850086182210 C 0.5000000000000000 0.5000000000000000 0.9184361529840311 C 0.5000000000000000 0.5000000000000000 0.9560146872746120 N 0.5410829445468121 0.5000000000000000 0.4213075446676921 N 0.6685000360612060 0.5000000000000000 0.5837210067491560 N 0.6669424290904130 0.5000000000000000 0.4759064451312000 N 0.5439253285960340 0.5000000000000000 0.5289652747441830 N 0.5845689064938940 0.5000000000000000 0.4760551744834840 N 0.7105763742774670 0.5000000000000000 0.5276403204014351 N 0.7105222874689660 0.5000000000000000 0.4232186752789690 N 0.5847595817591159 0.5000000000000000 0.5842917220858700 N 0.6268984443976630 0.5000000000000000 0.5302549077099270 N 0.6258415990618180 0.5000000000000000 0.4210226491485590 N 0.7506160617192740 0.5000000000000000 0.5810730858375940 N 0.6659470073675330 0.5000000000000000 0.2581825661711530 N 0.5416603132741310 0.5000000000000000 0.3132016776997550 N 0.6719078862969961 0.5000000000000000 0.3673077606479680 N 0.7149751632917250 0.5000000000000000 0.3159591370745861 N 0.5829958215370810 0.5000000000000000 0.3664042214230470 N 0.5846506244251990 0.5000000000000000 0.2567294130469170 N 0.7552137767770520 0.5000000000000000 0.3713063948367240 N 0.7482619786482662 0.5000000000000000 0.2605804847512340 N 0.5410829445468121 0.5000000000000000 0.7451736690129650 N 0.7105222874689660 0.5000000000000000 0.7470847996242400 N 0.6258415990618180 0.5000000000000000 0.7448887734938301 N 0.5416603132741310 0.5000000000000000 0.6370678020450260 N 0.6719078862969961 0.5000000000000000 0.6911738849932390 N 0.7149751632917250 0.5000000000000000 0.6398252614198570 N 0.5829958215370810 0.5000000000000000 0.6902703457683180 N 0.7552137767770520 0.5000000000000000 0.6951725191819970 N -0.5410829445468122 -0.4999999999999999 0.4213075446676921 N -0.6685000360612061 -0.4999999999999999 0.5837210067491560 N -0.6669424290904131 -0.4999999999999999 0.4759064451312000 N -0.5439253285960342 -0.4999999999999999 0.5289652747441830 N -0.5845689064938942 -0.4999999999999999 0.4760551744834840 N -0.7105763742774671 -0.4999999999999999 0.5276403204014351 N -0.7105222874689661 -0.4999999999999999 0.4232186752789690 N -0.5847595817591160 -0.4999999999999999 0.5842917220858700 N -0.6268984443976631 -0.4999999999999999 0.5302549077099270 N -0.6258415990618181 -0.4999999999999999 0.4210226491485590 N -0.7506160617192741 -0.4999999999999999 0.5810730858375940 N -0.6659470073675331 -0.4999999999999999 0.2581825661711530 N -0.5416603132741310 -0.4999999999999999 0.3132016776997550 N -0.6719078862969961 -0.4999999999999999 0.3673077606479680 N -0.7149751632917251 -0.4999999999999999 0.3159591370745861 N -0.5829958215370811 -0.4999999999999999 0.3664042214230470 N -0.5846506244251991 -0.4999999999999999 0.2567294130469170 N -0.7552137767770522 -0.4999999999999999 0.3713063948367240 N -0.7482619786482662 -0.4999999999999999 0.2605804847512340 N -0.5410829445468122 -0.4999999999999999 0.7451736690129650 N -0.7105222874689661 -0.4999999999999999 0.7470847996242400 N -0.6258415990618181 -0.4999999999999999 0.7448887734938301 N -0.5416603132741310 -0.4999999999999999 0.6370678020450260 N -0.6719078862969961 -0.4999999999999999 0.6911738849932390 N -0.7149751632917251 -0.4999999999999999 0.6398252614198570 N -0.5829958215370811 -0.4999999999999999 0.6902703457683180 N -0.7552137767770522 -0.4999999999999999 0.6951725191819970 N 0.5000000000000000 0.5000000000000000 0.5823584575610350 N 0.5000000000000000 0.5000000000000000 0.3671738149164150 N 0.5000000000000000 0.5000000000000000 0.2591481079130980 N 0.5000000000000000 0.5000000000000000 0.6910399392616872 end atoms_frac begin projections random end projections --- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 On 2017-05-16 10:11, Haichang Lu wrote: > Dear All, > I am conducting lcr transport calculation while I found a message in > the end of my unfinished calculation. > Reading CNNRAC_LCR.unkg file > > Sorting WFs into principal layers > > Inconsistent number of groups among principal layers: restarting > sorting... > > Sorting WFs into principal layers > > Exiting....... > Sorting techniques exhausted: Inconsistent number of groups among > principal layers > > I set number of unit cell in side the principle layers into 1 and > number of wannier functions inside the principle layer into 54, which > is the number of wannier function of a unit cell of lead. > > I only put one unit cell in the left and right lead. > > However, when I calculate your tutorial of example 15 of defect CNT, I > found lcr need 4 Principle layers, with 2 at each end. > > I wonder if only 1 unit cell at each lead is enough? Or more for buffer > region. > > And can anyone explain what is sorted index and unsorted index in > principle layer sorting procedure? From hl432 at cam.ac.uk Tue May 16 17:17:37 2017 From: hl432 at cam.ac.uk (Haichang Lu) Date: Tue, 16 May 2017 16:17:37 +0100 Subject: [Wannier] Principle layers In-Reply-To: <2e525746edf7640213fc6f617a10f8c8@cam.ac.uk> References: <2e525746edf7640213fc6f617a10f8c8@cam.ac.uk> Message-ID: <08660dbb5c22cb61c127d57821447d98@cam.ac.uk> Dear All, To make thing clear, attached is the atomic structure and wout file. I want to use 2 unit cells of Graphene nanoribbon as left and right lead. Thanks +---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Wannier90 v2.x Authors: | | Arash A. Mostofi (Imperial College London) | | Giovanni Pizzi (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | Jonathan R. Yates (University of Oxford) | | | | Wannier90 Contributors: | | Young-Su Lee (KIST, S. Korea) | | Matthew Shelley (Imperial College London) | | Nicolas Poilvert (Penn State University) | | Raffaello Bianco (Paris 6 and CNRS) | | Gabriele Sclauzero (ETH Zurich) | | David Strubbe (MIT, USA) | | Rei Sakuma (Lund University, Sweden) | | Yusuke Nomura (U. Tokyo, Japan) | | Takashi Koretsune (Riken, Japan) | | Yoshiro Nohara (ASMS Co. Ltd., Japan) | | Ryotaro Arita (Riken, Japan) | | Lorenzo Paulatto (UPMC Paris) | | Florian Thole (ETH Zurich) | | Pablo Garcia Fernandez (Unican, Spain) | | Dominik Gresch (ETH Zurich) | | Samuel Ponce (University of Oxford) | | Marco Gibertini (EPFL) | | Christian Stieger (ETHZ, CH) | | Stepan Tsirkin (Universidad del Pais Vasco) | | | | Wannier77 Authors: | | Nicola Marzari (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | David Vanderbilt (Rutgers University) | | | | Please cite | | | | [ref] "An updated version of Wannier90: | | A Tool for Obtaining Maximally Localised | | Wannier Functions", A. A. Mostofi, | | J. R. Yates, G. Pizzi, Y. S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari, | | Comput. Phys. Commun. 185, 2309 (2014) | | http://dx.doi.org/10.1016/j.cpc.2014.05.003| | | | in any publications arising from the use of | | this code. For the method please cite | | | | [ref] "Maximally Localized Generalised Wannier | | Functions for Composite Energy Bands" | | N. Marzari and D. Vanderbilt | | Phys. Rev. B 56 12847 (1997) | | | | [ref] "Maximally Localized Wannier Functions | | for Entangled Energy Bands" | | I. Souza, N. Marzari and D. Vanderbilt | | Phys. Rev. B 65 035109 (2001) | | | | | | Copyright (c) 1996-2017 | | Arash A. Mostofi, Jonathan R. Yates, | | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | | David Vanderbilt and Nicola Marzari | | | | Release: 2.1.0 13th January 2017 | | | | This program is free software; you can | | redistribute it and/or modify it under the terms | | of the GNU General Public License as published by | | the Free Software Foundation; either version 2 of | | the License, or (at your option) any later version| | | | This program is distributed in the hope that it | | will be useful, but WITHOUT ANY WARRANTY; without | | even the implied warranty of MERCHANTABILITY or | | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | | General Public License for more details. | | | | You should have received a copy of the GNU General| | Public License along with this program; if not, | | write to the Free Software Foundation, Inc., | | 675 Mass Ave, Cambridge, MA 02139, USA. | | | +---------------------------------------------------+ | Execution started on 16May2017 at 15:26:28 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** ------ SYSTEM ------ Lattice Vectors (Ang) a_1 28.620869 0.000000 0.000000 a_2 0.000000 20.000000 0.000000 a_3 0.000000 0.000000 37.350000 Unit Cell Volume: 21379.78918 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.219532 0.000000 0.000000 b_2 0.000000 0.314159 0.000000 b_3 0.000000 0.000000 0.168225 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | H 1 0.79169 0.50000 0.08333 | 22.65885 10.00000 3.11251 | | H 2 0.79132 0.50000 0.01837 | 22.64814 10.00000 0.68596 | | H 3 0.77914 0.50000 0.56453 | 22.29976 10.00000 21.08512 | | H 4 0.78971 0.50000 0.30588 | 22.60226 10.00000 11.42446 | | H 5 0.78295 0.50000 0.42341 | 22.40861 10.00000 15.81437 | | H 6 0.77829 0.50000 0.24587 | 22.27522 10.00000 9.18328 | | H 7 0.21301 0.50000 0.35883 | 6.09666 10.00000 13.40233 | | H 8 0.21061 0.50000 0.19885 | 6.02794 10.00000 7.42698 | | H 9 0.79092 0.50000 0.13474 | 22.63678 10.00000 5.03262 | | H 10 0.79169 0.50000 0.85663 | 22.65885 10.00000 31.99531 | | H 11 0.79132 0.50000 0.79167 | 22.64814 10.00000 29.56876 | | H 12 0.78971 0.50000 0.62974 | 22.60226 10.00000 23.52086 | | H 13 0.78295 0.50000 0.74728 | 22.40861 10.00000 27.91077 | | H 14 0.21301 0.50000 0.68270 | 6.09666 10.00000 25.49873 | | H 15 0.21061 0.50000 0.97215 | 6.02794 10.00000 36.30978 | | H 16 0.79092 0.50000 0.90804 | 22.63678 10.00000 33.91542 | | H 17 -0.79169 -0.50000 0.08333 | -22.65885 -10.00000 3.11251 | | H 18 -0.79132 -0.50000 0.01837 | -22.64814 -10.00000 0.68596 | | H 19 -0.77914 -0.50000 0.56453 | -22.29976 -10.00000 21.08512 | | H 20 -0.78971 -0.50000 0.30588 | -22.60226 -10.00000 11.42446 | | H 21 -0.78295 -0.50000 0.42341 | -22.40861 -10.00000 15.81437 | | H 22 -0.77829 -0.50000 0.24587 | -22.27522 -10.00000 9.18328 | | H 23 -0.21301 -0.50000 0.35883 | -6.09666 -10.00000 13.40233 | | H 24 -0.21061 -0.50000 0.19885 | -6.02794 -10.00000 7.42698 | | H 25 -0.79092 -0.50000 0.13474 | -22.63678 -10.00000 5.03262 | | H 26 -0.79169 -0.50000 0.85663 | -22.65885 -10.00000 31.99531 | | H 27 -0.79132 -0.50000 0.79167 | -22.64814 -10.00000 29.56876 | | H 28 -0.78971 -0.50000 0.62974 | -22.60226 -10.00000 23.52086 | | H 29 -0.78295 -0.50000 0.74728 | -22.40861 -10.00000 27.91077 | | H 30 -0.21301 -0.50000 0.68270 | -6.09666 -10.00000 25.49873 | | H 31 -0.21061 -0.50000 0.97215 | -6.02794 -10.00000 36.30978 | | H 32 -0.79092 -0.50000 0.90804 | -22.63678 -10.00000 33.91542 | | C 1 0.67292 0.50000 0.03221 | 19.25943 10.00000 1.20289 | | C 2 0.58606 0.50000 0.03226 | 16.77364 10.00000 1.20488 | | C 3 0.58620 0.50000 0.07012 | 16.77766 10.00000 2.61909 | | C 4 0.67301 0.50000 0.07018 | 19.26216 10.00000 2.62132 | | C 5 0.75828 0.50000 0.06941 | 21.70257 10.00000 2.59257 | | C 6 0.54298 0.50000 0.01364 | 15.54054 10.00000 0.50945 | | C 7 0.71592 0.50000 0.01329 | 20.49032 10.00000 0.49622 | | C 8 0.75807 0.50000 0.03259 | 21.69663 10.00000 1.21718 | | C 9 0.54305 0.50000 0.08864 | 15.54261 10.00000 3.31074 | | C 10 0.71618 0.50000 0.08902 | 20.49759 10.00000 3.32503 | | C 11 0.62935 0.50000 0.08879 | 18.01258 10.00000 3.31618 | | C 12 0.37075 0.50000 0.01387 | 10.61117 10.00000 0.51801 | | C 13 0.71006 0.50000 0.56310 | 20.32247 10.00000 21.03178 | | C 14 0.62545 0.50000 0.45910 | 17.90092 10.00000 17.14731 | | C 15 0.54278 0.50000 0.56401 | 15.53477 10.00000 21.06584 | | C 16 0.62683 0.50000 0.56648 | 17.94031 10.00000 21.15785 | | C 17 0.66931 0.50000 0.51047 | 19.15617 10.00000 19.06609 | | C 18 0.58387 0.50000 0.51099 | 16.71097 10.00000 19.08565 | | C 19 0.67208 0.50000 0.14534 | 19.23565 10.00000 5.42861 | | C 20 0.54237 0.50000 0.20165 | 15.52310 10.00000 7.53152 | | C 21 0.58571 0.50000 0.14490 | 16.76347 10.00000 5.41205 | | C 22 0.71259 0.50000 0.20313 | 20.39482 10.00000 7.58704 | | C 23 0.58060 0.50000 0.40196 | 16.61729 10.00000 15.01313 | | C 24 0.70665 0.50000 0.24119 | 20.22491 10.00000 9.00858 | | C 25 0.62899 0.50000 0.12642 | 18.00211 10.00000 4.72193 | | C 26 0.75283 0.50000 0.29679 | 21.54657 10.00000 11.08514 | | C 27 0.67018 0.50000 0.40281 | 19.18106 10.00000 15.04500 | | C 28 0.54427 0.50000 0.23964 | 15.57742 10.00000 8.95054 | | C 29 0.75066 0.50000 0.40757 | 21.48465 10.00000 15.22274 | | C 30 0.62592 0.50000 0.23874 | 17.91444 10.00000 8.91711 | | C 31 0.54242 0.50000 0.34849 | 15.52441 10.00000 13.01618 | | C 32 0.67090 0.50000 0.18307 | 19.20178 10.00000 6.83783 | | C 33 0.71330 0.50000 0.35121 | 20.41521 10.00000 13.11778 | | C 34 0.58502 0.50000 0.18265 | 16.74388 10.00000 6.82212 | | C 35 0.62746 0.50000 0.20116 | 17.95851 10.00000 7.51328 | | C 36 0.45706 0.50000 0.12632 | 13.08134 10.00000 4.71795 | | C 37 0.71565 0.50000 0.12738 | 20.48250 10.00000 4.75782 | | C 38 0.75706 0.50000 0.14805 | 21.66773 10.00000 5.52961 | | C 39 0.75585 0.50000 0.18484 | 21.63300 10.00000 6.90394 | | C 40 0.67292 0.50000 0.80551 | 19.25943 10.00000 30.08568 | | C 41 0.58606 0.50000 0.80556 | 16.77364 10.00000 30.08768 | | C 42 0.58620 0.50000 0.84342 | 16.77766 10.00000 31.50189 | | C 43 0.67301 0.50000 0.84348 | 19.26216 10.00000 31.50412 | | C 44 0.75828 0.50000 0.84271 | 21.70257 10.00000 31.47537 | | C 45 0.54298 0.50000 0.78694 | 15.54054 10.00000 29.39225 | | C 46 0.71592 0.50000 0.78659 | 20.49032 10.00000 29.37902 | | C 47 0.75807 0.50000 0.80589 | 21.69663 10.00000 30.09998 | | C 48 0.54305 0.50000 0.86194 | 15.54261 10.00000 32.19354 | | C 49 0.71618 0.50000 0.86232 | 20.49759 10.00000 32.20783 | | C 50 0.58060 0.50000 0.72582 | 16.61729 10.00000 27.10953 | | C 51 0.75283 0.50000 0.62066 | 21.54657 10.00000 23.18154 | | C 52 0.67018 0.50000 0.72668 | 19.18106 10.00000 27.14140 | | C 53 0.75066 0.50000 0.73144 | 21.48465 10.00000 27.31914 | | C 54 0.54242 0.50000 0.67236 | 15.52441 10.00000 25.11258 | | C 55 0.71330 0.50000 0.67508 | 20.41521 10.00000 25.21418 | | C 56 0.62935 0.50000 0.86209 | 18.01258 10.00000 32.19898 | | C 57 0.37075 0.50000 0.78717 | 10.61117 10.00000 29.40081 | | C 58 0.67208 0.50000 0.91865 | 19.23565 10.00000 34.31141 | | C 59 0.54412 0.50000 0.97495 | 15.57310 10.00000 36.41432 | | C 60 0.58571 0.50000 0.91820 | 16.76347 10.00000 34.29485 | | C 61 0.71608 0.50000 0.97643 | 20.49482 10.00000 36.46984 | | C 62 0.62899 0.50000 0.89973 | 18.00211 10.00000 33.60473 | | C 63 0.67090 0.50000 0.95638 | 19.20178 10.00000 35.72063 | | C 64 0.58502 0.50000 0.95596 | 16.74388 10.00000 35.70492 | | C 65 0.63096 0.50000 0.97446 | 18.05851 10.00000 36.39608 | | C 66 0.45706 0.50000 0.89962 | 13.08134 10.00000 33.60075 | | C 67 0.71565 0.50000 0.90069 | 20.48250 10.00000 33.64062 | | C 68 0.75706 0.50000 0.92135 | 21.66773 10.00000 34.41241 | | C 69 0.75759 0.50000 0.95815 | 21.68300 10.00000 35.78673 | | C 70 -0.67292 -0.50000 0.03221 | -19.25943 -10.00000 1.20289 | | C 71 -0.58606 -0.50000 0.03226 | -16.77364 -10.00000 1.20488 | | C 72 -0.58620 -0.50000 0.07012 | -16.77766 -10.00000 2.61909 | | C 73 -0.67301 -0.50000 0.07018 | -19.26216 -10.00000 2.62132 | | C 74 -0.75828 -0.50000 0.06941 | -21.70257 -10.00000 2.59257 | | C 75 -0.54298 -0.50000 0.01364 | -15.54054 -10.00000 0.50945 | | C 76 -0.71592 -0.50000 0.01329 | -20.49032 -10.00000 0.49622 | | C 77 -0.75807 -0.50000 0.03259 | -21.69663 -10.00000 1.21718 | | C 78 -0.54305 -0.50000 0.08864 | -15.54261 -10.00000 3.31074 | | C 79 -0.71618 -0.50000 0.08902 | -20.49759 -10.00000 3.32503 | | C 80 -0.62935 -0.50000 0.08879 | -18.01258 -10.00000 3.31618 | | C 81 -0.37075 -0.50000 0.01387 | -10.61117 -10.00000 0.51801 | | C 82 -0.71006 -0.50000 0.56310 | -20.32247 -10.00000 21.03178 | | C 83 -0.62545 -0.50000 0.45910 | -17.90092 -10.00000 17.14731 | | C 84 -0.54278 -0.50000 0.56401 | -15.53477 -10.00000 21.06584 | | C 85 -0.62683 -0.50000 0.56648 | -17.94031 -10.00000 21.15785 | | C 86 -0.66931 -0.50000 0.51047 | -19.15617 -10.00000 19.06609 | | C 87 -0.58387 -0.50000 0.51099 | -16.71097 -10.00000 19.08565 | | C 88 -0.67208 -0.50000 0.14534 | -19.23565 -10.00000 5.42861 | | C 89 -0.54237 -0.50000 0.20165 | -15.52310 -10.00000 7.53152 | | C 90 -0.58571 -0.50000 0.14490 | -16.76347 -10.00000 5.41205 | | C 91 -0.71259 -0.50000 0.20313 | -20.39482 -10.00000 7.58704 | | C 92 -0.58060 -0.50000 0.40196 | -16.61729 -10.00000 15.01313 | | C 93 -0.70665 -0.50000 0.24119 | -20.22491 -10.00000 9.00858 | | C 94 -0.62899 -0.50000 0.12642 | -18.00211 -10.00000 4.72193 | | C 95 -0.75283 -0.50000 0.29679 | -21.54657 -10.00000 11.08514 | | C 96 -0.67018 -0.50000 0.40281 | -19.18106 -10.00000 15.04500 | | C 97 -0.54427 -0.50000 0.23964 | -15.57742 -10.00000 8.95054 | | C 98 -0.75066 -0.50000 0.40757 | -21.48465 -10.00000 15.22274 | | C 99 -0.62592 -0.50000 0.23874 | -17.91444 -10.00000 8.91711 | | C 100 -0.54242 -0.50000 0.34849 | -15.52441 -10.00000 13.01618 | | C 101 -0.67090 -0.50000 0.18307 | -19.20178 -10.00000 6.83783 | | C 102 -0.71330 -0.50000 0.35121 | -20.41521 -10.00000 13.11778 | | C 103 -0.58502 -0.50000 0.18265 | -16.74388 -10.00000 6.82212 | | C 104 -0.62746 -0.50000 0.20116 | -17.95851 -10.00000 7.51328 | | C 105 -0.45706 -0.50000 0.12632 | -13.08134 -10.00000 4.71795 | | C 106 -0.71565 -0.50000 0.12738 | -20.48250 -10.00000 4.75782 | | C 107 -0.75706 -0.50000 0.14805 | -21.66773 -10.00000 5.52961 | | C 108 -0.75585 -0.50000 0.18484 | -21.63300 -10.00000 6.90394 | | C 109 -0.67292 -0.50000 0.80551 | -19.25943 -10.00000 30.08568 | | C 110 -0.58606 -0.50000 0.80556 | -16.77364 -10.00000 30.08768 | | C 111 -0.58620 -0.50000 0.84342 | -16.77766 -10.00000 31.50189 | | C 112 -0.67301 -0.50000 0.84348 | -19.26216 -10.00000 31.50412 | | C 113 -0.75828 -0.50000 0.84271 | -21.70257 -10.00000 31.47537 | | C 114 -0.54298 -0.50000 0.78694 | -15.54054 -10.00000 29.39225 | | C 115 -0.71592 -0.50000 0.78659 | -20.49032 -10.00000 29.37902 | | C 116 -0.75807 -0.50000 0.80589 | -21.69663 -10.00000 30.09998 | | C 117 -0.54305 -0.50000 0.86194 | -15.54261 -10.00000 32.19354 | | C 118 -0.71618 -0.50000 0.86232 | -20.49759 -10.00000 32.20783 | | C 119 -0.58060 -0.50000 0.72582 | -16.61729 -10.00000 27.10953 | | C 120 -0.75283 -0.50000 0.62066 | -21.54657 -10.00000 23.18154 | | C 121 -0.67018 -0.50000 0.72668 | -19.18106 -10.00000 27.14140 | | C 122 -0.75066 -0.50000 0.73144 | -21.48465 -10.00000 27.31914 | | C 123 -0.54242 -0.50000 0.67236 | -15.52441 -10.00000 25.11258 | | C 124 -0.71330 -0.50000 0.67508 | -20.41521 -10.00000 25.21418 | | C 125 -0.62935 -0.50000 0.86209 | -18.01258 -10.00000 32.19898 | | C 126 -0.37075 -0.50000 0.78717 | -10.61117 -10.00000 29.40081 | | C 127 -0.67208 -0.50000 0.91865 | -19.23565 -10.00000 34.31141 | | C 128 -0.54412 -0.50000 0.97495 | -15.57310 -10.00000 36.41432 | | C 129 -0.58571 -0.50000 0.91820 | -16.76347 -10.00000 34.29485 | | C 130 -0.71608 -0.50000 0.97643 | -20.49482 -10.00000 36.46984 | | C 131 -0.62899 -0.50000 0.89973 | -18.00211 -10.00000 33.60473 | | C 132 -0.67090 -0.50000 0.95638 | -19.20178 -10.00000 35.72063 | | C 133 -0.58502 -0.50000 0.95596 | -16.74388 -10.00000 35.70492 | | C 134 -0.63096 -0.50000 0.97446 | -18.05851 -10.00000 36.39608 | | C 135 -0.45706 -0.50000 0.89962 | -13.08134 -10.00000 33.60075 | | C 136 -0.71565 -0.50000 0.90069 | -20.48250 -10.00000 33.64062 | | C 137 -0.75706 -0.50000 0.92135 | -21.66773 -10.00000 34.41241 | | C 138 -0.75759 -0.50000 0.95815 | -21.68300 -10.00000 35.78673 | | C 139 0.50000 0.50000 0.06999 | 14.31043 10.00000 2.61423 | | C 140 0.50000 0.50000 0.03225 | 14.31043 10.00000 1.20458 | | C 141 0.50000 0.50000 0.29695 | 14.31043 10.00000 11.09112 | | C 142 0.50000 0.50000 0.40432 | 14.31043 10.00000 15.10131 | | C 143 0.50000 0.50000 0.14513 | 14.31043 10.00000 5.42079 | | C 144 0.50000 0.50000 0.18271 | 14.31043 10.00000 6.82435 | | C 145 0.50000 0.50000 0.84329 | 14.31043 10.00000 31.49703 | | C 146 0.50000 0.50000 0.80555 | 14.31043 10.00000 30.08738 | | C 147 0.50000 0.50000 0.62082 | 14.31043 10.00000 23.18752 | | C 148 0.50000 0.50000 0.72819 | 14.31043 10.00000 27.19771 | | C 149 0.50000 0.50000 0.91844 | 14.31043 10.00000 34.30359 | | C 150 0.50000 0.50000 0.95601 | 14.31043 10.00000 35.70715 | | N 1 0.54108 0.50000 0.42131 | 15.48626 10.00000 15.73584 | | N 2 0.66850 0.50000 0.58372 | 19.13305 10.00000 21.80198 | | N 3 0.66694 0.50000 0.47591 | 19.08847 10.00000 17.77511 | | N 4 0.54393 0.50000 0.52897 | 15.56762 10.00000 19.75685 | | N 5 0.58457 0.50000 0.47606 | 16.73087 10.00000 17.78066 | | N 6 0.71058 0.50000 0.52764 | 20.33731 10.00000 19.70737 | | N 7 0.71052 0.50000 0.42322 | 20.33577 10.00000 15.80722 | | N 8 0.58476 0.50000 0.58429 | 16.73633 10.00000 21.82330 | | N 9 0.62690 0.50000 0.53025 | 17.94238 10.00000 19.80502 | | N 10 0.62584 0.50000 0.42102 | 17.91213 10.00000 15.72520 | | N 11 0.75062 0.50000 0.58107 | 21.48328 10.00000 21.70308 | | N 12 0.66595 0.50000 0.25818 | 19.05998 10.00000 9.64312 | | N 13 0.54166 0.50000 0.31320 | 15.50279 10.00000 11.69808 | | N 14 0.67191 0.50000 0.36731 | 19.23059 10.00000 13.71894 | | N 15 0.71498 0.50000 0.31596 | 20.46321 10.00000 11.80107 | | N 16 0.58300 0.50000 0.36640 | 16.68585 10.00000 13.68520 | | N 17 0.58465 0.50000 0.25673 | 16.73321 10.00000 9.58884 | | N 18 0.75521 0.50000 0.37131 | 21.61487 10.00000 13.86829 | | N 19 0.74826 0.50000 0.26058 | 21.41591 10.00000 9.73268 | | N 20 0.54108 0.50000 0.74517 | 15.48626 10.00000 27.83224 | | N 21 0.71052 0.50000 0.74708 | 20.33577 10.00000 27.90362 | | N 22 0.62584 0.50000 0.74489 | 17.91213 10.00000 27.82160 | | N 23 0.54166 0.50000 0.63707 | 15.50279 10.00000 23.79448 | | N 24 0.67191 0.50000 0.69117 | 19.23059 10.00000 25.81534 | | N 25 0.71498 0.50000 0.63983 | 20.46321 10.00000 23.89747 | | N 26 0.58300 0.50000 0.69027 | 16.68585 10.00000 25.78160 | | N 27 0.75521 0.50000 0.69517 | 21.61487 10.00000 25.96469 | | N 28 -0.54108 -0.50000 0.42131 | -15.48626 -10.00000 15.73584 | | N 29 -0.66850 -0.50000 0.58372 | -19.13305 -10.00000 21.80198 | | N 30 -0.66694 -0.50000 0.47591 | -19.08847 -10.00000 17.77511 | | N 31 -0.54393 -0.50000 0.52897 | -15.56762 -10.00000 19.75685 | | N 32 -0.58457 -0.50000 0.47606 | -16.73087 -10.00000 17.78066 | | N 33 -0.71058 -0.50000 0.52764 | -20.33731 -10.00000 19.70737 | | N 34 -0.71052 -0.50000 0.42322 | -20.33577 -10.00000 15.80722 | | N 35 -0.58476 -0.50000 0.58429 | -16.73633 -10.00000 21.82330 | | N 36 -0.62690 -0.50000 0.53025 | -17.94238 -10.00000 19.80502 | | N 37 -0.62584 -0.50000 0.42102 | -17.91213 -10.00000 15.72520 | | N 38 -0.75062 -0.50000 0.58107 | -21.48328 -10.00000 21.70308 | | N 39 -0.66595 -0.50000 0.25818 | -19.05998 -10.00000 9.64312 | | N 40 -0.54166 -0.50000 0.31320 | -15.50279 -10.00000 11.69808 | | N 41 -0.67191 -0.50000 0.36731 | -19.23059 -10.00000 13.71894 | | N 42 -0.71498 -0.50000 0.31596 | -20.46321 -10.00000 11.80107 | | N 43 -0.58300 -0.50000 0.36640 | -16.68585 -10.00000 13.68520 | | N 44 -0.58465 -0.50000 0.25673 | -16.73321 -10.00000 9.58884 | | N 45 -0.75521 -0.50000 0.37131 | -21.61487 -10.00000 13.86829 | | N 46 -0.74826 -0.50000 0.26058 | -21.41591 -10.00000 9.73268 | | N 47 -0.54108 -0.50000 0.74517 | -15.48626 -10.00000 27.83224 | | N 48 -0.71052 -0.50000 0.74708 | -20.33577 -10.00000 27.90362 | | N 49 -0.62584 -0.50000 0.74489 | -17.91213 -10.00000 27.82160 | | N 50 -0.54166 -0.50000 0.63707 | -15.50279 -10.00000 23.79448 | | N 51 -0.67191 -0.50000 0.69117 | -19.23059 -10.00000 25.81534 | | N 52 -0.71498 -0.50000 0.63983 | -20.46321 -10.00000 23.89747 | | N 53 -0.58300 -0.50000 0.69027 | -16.68585 -10.00000 25.78160 | | N 54 -0.75521 -0.50000 0.69517 | -21.61487 -10.00000 25.96469 | | N 55 0.50000 0.50000 0.58236 | 14.31043 10.00000 21.75109 | | N 56 0.50000 0.50000 0.36717 | 14.31043 10.00000 13.71394 | | N 57 0.50000 0.50000 0.25915 | 14.31043 10.00000 9.67918 | | N 58 0.50000 0.50000 0.69104 | 14.31043 10.00000 25.81034 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 1 x 1 x 1 Total points = 1 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 461 | | Number of input Bloch states : 554 | | Output verbosity (1=low, 5=high) : 1 | | Timing Level (1=low, 5=high) : 1 | | Optimisation (0=memory, 3=speed) : 3 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : F | | Using Gamma-only branch of algorithms : T | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 100 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-06 | | Convergence window : 20 | | Iterations between writing output : 1 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : F | | Write on-site energies <0n|H|0n> to file : F | | Use guiding centre to control phases : F | | Use phases for initial projections : F | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 200 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-10 | | Convergence window : 3 | *----------------------------------------------------------------------------* *------------------------------- TRANSPORT ----------------------------------* | Transport mode : lcr | | Hamiltonian from external files : F | | System extended in : z | | Centre of the unit cell to which WF are translated (fract. coords): | | 0.500000, 0.500000, 0.500000 | | Fermi energy (eV) : 0.000 | *----------------------------------------------------------------------------* Time to read parameters 0.016 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.168225 2 | | 2 0.219532 2 | | 3 0.276575 4 | | 4 0.314159 2 | | 5 0.336449 2 | | 6 0.356364 4 | | 7 0.383263 4 | | 8 0.401736 4 | | 9 0.418557 8 | | 10 0.439063 2 | | 11 0.460319 4 | | 12 0.470187 4 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | The following shells are used: 1, 2, 4 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 2 | | 2 2 | | 4 2 | +----------------------------------------------------------------------------+ | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.168225 17.668166 | | 2 0.000000 0.000000 -0.168225 17.668166 | | 3 0.219532 0.000000 0.000000 10.374709 | | 4 -0.219532 0.000000 0.000000 10.374709 | | 5 0.000000 0.314159 0.000000 5.066059 | | 6 0.000000 -0.314159 0.000000 5.066059 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.000000 0.168225 | | 2 0.219532 0.000000 0.000000 | | 3 0.000000 0.314159 0.000000 | +----------------------------------------------------------------------------+ +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.168225 35.336333 | | 2 0.219532 0.000000 0.000000 20.749417 | | 3 0.000000 0.314159 0.000000 10.132118 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 49.15 Mb | | Wannierise: 65.82 Mb | | plot_wannier: 65.82 Mb | *----------------------------------------------------------------------------* Reading restart information from file Gr_CNAC_Gr.chk : written on 16May2017 at 14:50:55 ... done Restarting Wannier90 from transport routines ... *---------------------------------------------------------------------------* | TRANSPORT | *---------------------------------------------------------------------------* Calculation of Quantum Conductance and DoS: lead-conductor-lead mode Translated centres translation centre in fractional coordinate: 0.500000 0.500000 0.500000 WF centre 1 ( 13.044159, 9.996161, 25.132759 ) WF centre 2 ( 8.743826, 10.003360, 28.073156 ) WF centre 3 ( 8.333963, 10.270369, 20.169384 ) WF centre 4 ( 11.999645, 10.276792, 14.194827 ) WF centre 5 ( 13.160077, 9.999809, 16.027225 ) WF centre 6 ( 16.701959, 10.353912, 6.387238 ) WF centre 7 ( 22.230613, 10.000041, 11.315282 ) WF centre 8 ( 10.689458, 10.000454, 19.811732 ) WF centre 9 ( 21.161025, 9.685993, 5.212481 ) WF centre 10 ( 16.183001, 9.728870, 9.194902 ) WF centre 11 ( 13.011548, 10.289544, 20.331230 ) WF centre 12 ( 17.492875, 9.828687, 8.740867 ) WF centre 13 ( 8.117872, 10.004954, 36.201551 ) WF centre 14 ( 4.754591, 10.001256, 28.958016 ) WF centre 15 ( 8.300932, 10.000764, 27.908382 ) WF centre 16 ( 19.232962, 9.723499, 14.419729 ) WF centre 17 ( 5.103745, 10.001768, 9.211211 ) WF centre 18 ( 10.869972, 10.326274, 0.755226 ) WF centre 19 ( 20.287482, 9.728888, 20.167557 ) WF centre 20 ( 9.504259, 10.000299, 22.113954 ) WF centre 21 ( 7.438987, 10.310449, 29.784800 ) WF centre 22 ( 21.315179, 10.257677, 25.759476 ) WF centre 23 ( 7.799388, 9.999863, 27.620101 ) WF centre 24 ( 19.883124, 9.981667, 28.062382 ) WF centre 25 ( 15.007745, 9.720130, 2.925082 ) WF centre 26 ( 16.258741, 10.332552, 36.362779 ) WF centre 27 ( 6.332595, 10.023308, 5.187343 ) WF centre 28 ( 20.179684, 9.976763, 32.563756 ) WF centre 29 ( 4.351359, 10.010020, 34.994789 ) WF centre 30 ( 9.354838, 10.000310, 26.420040 ) WF centre 31 ( 13.804678, 10.001821, 25.535104 ) WF centre 32 ( 15.340488, 10.000562, 19.570543 ) WF centre 33 ( 18.065806, 10.261619, 31.810611 ) WF centre 34 ( 9.644009, 10.303672, 31.637805 ) WF centre 35 ( 6.932352, 9.954763, 1.908123 ) WF centre 36 ( 7.462039, 9.718704, 5.240420 ) WF centre 37 ( 18.583207, 9.718130, 17.543841 ) WF centre 38 ( 19.818814, 10.086245, 31.914946 ) WF centre 39 ( 6.390257, 9.999082, 11.315300 ) WF centre 40 ( 14.310813, 9.979859, 10.274763 ) WF centre 41 ( 22.300473, 9.999499, 29.752058 ) WF centre 42 ( 19.048519, 10.002380, 9.953985 ) WF centre 43 ( 22.059706, 9.999452, 27.705151 ) WF centre 44 ( 7.065841, 10.000142, 26.557417 ) WF centre 45 ( 7.168390, 10.003296, 15.134534 ) WF centre 46 ( 13.585614, 9.723938, 11.505376 ) WF centre 47 ( 17.951722, 10.220556, 8.154149 ) WF centre 48 ( 11.833401, 9.999345, 18.360541 ) WF centre 49 ( 17.794916, 10.042761, 29.695817 ) WF centre 50 ( 7.305419, 10.257754, 25.759552 ) WF centre 51 ( 18.598306, 9.991426, 29.748002 ) WF centre 52 ( 23.301358, 14.090403, 13.251279 ) WF centre 53 ( 9.695258, 10.339612, 6.663192 ) WF centre 54 ( 19.403643, 10.255100, 9.367440 ) WF centre 55 ( 6.733629, 10.000406, 9.441715 ) WF centre 56 ( 12.891872, 10.071612, 4.874154 ) WF centre 57 ( 20.221874, 9.691810, 7.934049 ) WF centre 58 ( 8.845414, 10.307968, 3.118257 ) WF centre 59 ( 8.948274, 9.686763, 29.804014 ) WF centre 60 ( 20.312992, 10.242357, 8.181184 ) WF centre 61 ( 7.109180, 9.997447, 23.320186 ) WF centre 62 ( 12.906028, 9.749214, 33.607411 ) WF centre 63 ( 21.498026, 10.012565, 22.315250 ) WF centre 64 ( 16.614480, 9.719230, 26.332122 ) WF centre 65 ( 6.524626, 9.999187, 15.599530 ) WF centre 66 ( 9.320261, 9.637853, 1.384593 ) WF centre 67 ( 9.442492, 9.999795, 27.028866 ) WF centre 68 ( 7.112458, 9.999363, 27.304793 ) WF centre 69 ( 10.915899, 9.813925, 7.456000 ) WF centre 70 ( 15.571668, 10.273412, 7.492746 ) WF centre 71 ( 21.199361, 10.310127, 34.120686 ) WF centre 72 ( 5.059234, 9.985760, 13.362206 ) WF centre 73 ( 21.555066, 9.999819, 26.557382 ) WF centre 74 ( 7.089252, 9.909552, 31.412708 ) WF centre 75 ( 7.504941, 10.057396, 31.901142 ) WF centre 76 ( 22.250325, 10.002573, 7.266382 ) WF centre 77 ( 5.443440, 5.834058, 13.104946 ) WF centre 78 ( 21.452249, 10.004237, 15.135210 ) WF centre 79 ( 7.520694, 9.740196, 9.542435 ) WF centre 80 ( 12.805171, 9.737039, 27.613958 ) WF centre 81 ( 19.788376, 10.001011, 19.464936 ) WF centre 82 ( 12.458532, 10.237288, 9.213753 ) WF centre 83 ( 9.623628, 9.999886, 13.551048 ) WF centre 84 ( 8.291901, 9.730959, 11.785369 ) WF centre 85 ( 8.249194, 9.999226, 16.106907 ) WF centre 86 ( 15.029155, 10.038049, 32.041809 ) WF centre 87 ( 19.103682, 9.992875, 18.973044 ) WF centre 88 ( 8.886725, 10.284215, 29.790340 ) WF centre 89 ( 10.896303, 9.646558, 0.215786 ) WF centre 90 ( 16.832509, 10.004242, 18.087038 ) WF centre 91 ( 19.271963, 10.001092, 30.790996 ) WF centre 92 ( 11.433320, 10.001684, 21.517534 ) WF centre 93 ( 14.773603, 10.338078, 2.938920 ) WF centre 94 ( 15.895213, 9.721230, 15.428829 ) WF centre 95 ( 21.148697, 10.307379, 5.194202 ) WF centre 96 ( 11.998954, 9.723369, 14.194509 ) WF centre 97 ( 22.095624, 9.989000, 13.633455 ) WF centre 98 ( 13.028178, 9.712128, 20.306072 ) WF centre 99 ( 19.828688, 10.281845, 13.481009 ) WF centre 100 ( 14.322505, 10.057091, 9.667940 ) WF centre 101 ( 10.048642, 10.005628, 4.991281 ) WF centre 102 ( 8.746490, 9.942653, 31.746288 ) WF centre 103 ( 9.523756, 9.999931, 18.985825 ) WF centre 104 ( 16.930462, 10.001279, 25.648750 ) WF centre 105 ( 14.310494, 10.001247, 26.425793 ) WF centre 106 ( 15.770347, 10.000622, 11.576201 ) WF centre 107 ( 9.260519, 9.999945, 17.656436 ) WF centre 108 ( 12.808344, 10.264769, 27.618529 ) WF centre 109 ( 9.570066, 10.000051, 18.351667 ) WF centre 110 ( 12.524859, 9.693732, 0.838682 ) WF centre 111 ( 12.478874, 10.001453, 25.532760 ) WF centre 112 ( 19.130064, 10.234469, 1.220250 ) WF centre 113 ( 15.832402, 9.887720, 33.736765 ) WF centre 114 ( 11.764091, 9.744838, 31.256170 ) WF centre 115 ( 12.726989, 9.721701, 15.429819 ) WF centre 116 ( 10.174044, 9.999839, 15.433028 ) WF centre 117 ( 16.612671, 10.279262, 26.334019 ) WF centre 118 ( 19.802736, 9.705660, 3.006373 ) WF centre 119 ( 7.947592, 10.276658, 5.168434 ) WF centre 120 ( 0.072760, 6.600474, 8.853449 ) WF centre 121 ( 8.832501, 10.000086, 19.464929 ) WF centre 122 ( 11.217783, 10.014930, 36.039891 ) WF centre 123 ( 16.110885, 10.005381, 19.520885 ) WF centre 124 ( 15.566060, 9.705017, 20.319475 ) WF centre 125 ( 21.680159, 9.979382, 30.769678 ) WF centre 126 ( 16.931689, 10.000165, 13.513775 ) WF centre 127 ( 23.173050, 5.861362, 13.043021 ) WF centre 128 ( 8.812432, 10.022418, 7.205230 ) WF centre 129 ( 4.407609, 9.994796, 4.147380 ) WF centre 130 ( 20.371682, 9.999049, 16.106912 ) WF centre 131 ( 7.106834, 9.972668, 6.802835 ) WF centre 132 ( 21.571869, 9.991373, 14.444221 ) WF centre 133 ( 19.057002, 9.797731, 31.550462 ) WF centre 134 ( 15.442587, 9.997757, 24.385740 ) WF centre 135 ( 16.775112, 10.361999, 30.870454 ) WF centre 136 ( 17.883711, 9.993377, 15.741834 ) WF centre 137 ( 23.520018, 9.997706, 25.069207 ) WF centre 138 ( 13.077974, 10.288129, 7.893235 ) WF centre 139 ( 10.024495, 9.717658, 17.557407 ) WF centre 140 ( 18.618412, 10.000599, 21.465421 ) WF centre 141 ( 14.299561, 10.074280, 22.288707 ) WF centre 142 ( 19.635136, 10.219119, 7.115258 ) WF centre 143 ( 16.778311, 10.266633, 2.012089 ) WF centre 144 ( 20.977971, 10.000926, 23.626829 ) WF centre 145 ( 20.472864, 9.721530, 24.375348 ) WF centre 146 ( 17.944484, 10.007010, 28.462482 ) WF centre 147 ( 15.034455, 10.276870, 11.509440 ) WF centre 148 ( 15.815606, 9.736206, 27.613549 ) WF centre 149 ( 20.537448, 9.999522, 12.376782 ) WF centre 150 ( 18.594950, 10.285369, 17.553860 ) WF centre 151 ( 21.507613, 10.001442, 27.305675 ) WF centre 152 ( 12.007209, 10.280624, 26.337278 ) WF centre 153 ( 5.263687, 14.075295, 13.385066 ) WF centre 154 ( 22.302559, 9.999977, 34.080088 ) WF centre 155 ( 7.048931, 9.992991, 14.444216 ) WF centre 156 ( 19.748644, 9.695502, 29.806543 ) WF centre 157 ( 19.117617, 9.831459, 34.228605 ) WF centre 158 ( 17.307080, 9.645198, 31.824958 ) WF centre 159 ( 8.292232, 10.268911, 11.784862 ) WF centre 160 ( 18.842966, 9.682394, 35.761715 ) WF centre 161 ( 10.670492, 9.994435, 21.136206 ) WF centre 162 ( 12.514731, 9.994390, 19.518060 ) WF centre 163 ( 14.308058, 10.018484, 15.076772 ) WF centre 164 ( 16.284509, 9.681961, 36.103753 ) WF centre 165 ( 9.646812, 10.000052, 25.704697 ) WF centre 166 ( 7.161351, 9.999457, 10.306772 ) WF centre 167 ( 10.928175, 10.291148, 4.658480 ) WF centre 168 ( 7.147691, 10.144304, 2.564336 ) WF centre 169 ( 19.659375, 10.278937, 25.627814 ) WF centre 170 ( 9.988748, 10.343763, 36.045821 ) WF centre 171 ( 15.763625, 10.002932, 23.692751 ) WF centre 172 ( 11.634933, 10.176810, 30.590316 ) WF centre 173 ( 12.726768, 10.279158, 15.429242 ) WF centre 174 ( 10.951150, 9.644804, 33.875448 ) WF centre 175 ( 6.330735, 9.998607, 36.141580 ) WF centre 176 ( 21.510892, 9.997200, 23.320584 ) WF centre 177 ( 16.194408, 10.290948, 9.200392 ) WF centre 178 ( 12.410809, 10.050339, 29.656236 ) WF centre 179 ( 13.097071, 10.016025, 13.027567 ) WF centre 180 ( 7.360472, 9.755989, 13.646740 ) WF centre 181 ( 21.224438, 9.704719, 2.837145 ) WF centre 182 ( 14.992821, 9.999971, 15.399724 ) WF centre 183 ( 24.236827, 9.991895, 4.143719 ) WF centre 184 ( 17.312456, 9.632204, 2.930928 ) WF centre 185 ( 15.794156, 9.894325, 3.871840 ) WF centre 186 ( 9.217730, 9.910769, 5.039863 ) WF centre 187 ( 8.083054, 9.999967, 12.376552 ) WF centre 188 ( 19.116666, 10.000563, 22.113904 ) WF centre 189 ( 5.101191, 10.000374, 25.070415 ) WF centre 190 ( 20.005394, 10.260910, 15.529310 ) WF centre 191 ( 7.521792, 10.259315, 9.543098 ) WF centre 192 ( 11.689427, 10.000603, 13.513688 ) WF centre 193 ( 15.502289, 9.993154, 28.442181 ) WF centre 194 ( 21.088014, 10.260062, 9.534729 ) WF centre 195 ( 14.837450, 9.975114, 9.360749 ) WF centre 196 ( 7.642917, 10.000808, 23.626829 ) WF centre 197 ( 21.198303, 9.692306, 29.803866 ) WF centre 198 ( 16.142041, 9.999566, 25.532722 ) WF centre 199 ( 13.126188, 9.734508, 36.999475 ) WF centre 200 ( 21.095779, 9.735607, 9.534336 ) WF centre 201 ( 7.412570, 10.312761, 0.887297 ) WF centre 202 ( 11.448745, 10.273864, 17.591147 ) WF centre 203 ( 19.233329, 10.276793, 14.420203 ) WF centre 204 ( 22.289246, 10.002714, 36.129273 ) WF centre 205 ( 8.592622, 10.167509, 0.559289 ) WF centre 206 ( 23.370965, 10.041099, 26.393731 ) WF centre 207 ( 22.093987, 10.000224, 25.738616 ) WF centre 208 ( 22.096226, 9.998999, 15.599527 ) WF centre 209 ( 21.202276, 9.689718, 34.159317 ) WF centre 210 ( 21.228328, 10.302526, 2.826981 ) WF centre 211 ( 12.517928, 9.707893, 9.076835 ) WF centre 212 ( 12.382198, 10.336471, 0.846160 ) WF centre 213 ( 20.976892, 10.046845, 21.427011 ) WF centre 214 ( 19.395277, 9.744912, 9.367942 ) WF centre 215 ( 15.461977, 9.999274, 16.028956 ) WF centre 216 ( 21.252243, 9.759508, 13.641830 ) WF centre 217 ( 8.328839, 9.693143, 8.018888 ) WF centre 218 ( 8.147906, 10.278332, 24.374568 ) WF centre 219 ( 21.459308, 9.999626, 10.306880 ) WF centre 220 ( 22.301700, 10.001981, 5.205293 ) WF centre 221 ( 14.310116, 9.996368, 25.791985 ) WF centre 222 ( 9.387997, 9.723539, 14.419726 ) WF centre 223 ( 16.137775, 9.990341, 13.438889 ) WF centre 224 ( 17.941715, 10.064209, 32.869549 ) WF centre 225 ( 19.810498, 10.283526, 2.979302 ) WF centre 226 ( 20.357982, 10.312038, 37.281980 ) WF centre 227 ( 14.653163, 10.155127, 5.295130 ) WF centre 228 ( 15.032519, 9.718551, 23.590237 ) WF centre 229 ( 21.162732, 9.733049, 0.847975 ) WF centre 230 ( 10.319008, 9.779399, 3.306430 ) WF centre 231 ( 20.243536, 9.999991, 23.740389 ) WF centre 232 ( 15.451319, 9.988032, 12.288794 ) WF centre 233 ( 22.324135, 9.995614, 0.865899 ) WF centre 234 ( 21.329864, 10.268771, 1.046003 ) WF centre 235 ( 9.071390, 10.276129, 21.471184 ) WF centre 236 ( 6.526909, 10.000133, 25.738683 ) WF centre 237 ( 13.380845, 9.682116, 29.641974 ) WF centre 238 ( 22.230752, 10.000846, 23.411304 ) WF centre 239 ( 7.032900, 10.002036, 11.086372 ) WF centre 240 ( 13.648379, 10.000423, 27.564071 ) WF centre 241 ( 16.043426, 10.365560, 0.592258 ) WF centre 242 ( 16.317790, 9.721380, 21.517271 ) WF centre 243 ( 17.243855, 9.997459, 21.467092 ) WF centre 244 ( 18.597649, 9.844544, 0.794523 ) WF centre 245 ( 7.804266, 9.999335, 15.483247 ) WF centre 246 ( 20.317767, 9.999048, 27.909835 ) WF centre 247 ( 9.151082, 10.348506, 34.319440 ) WF centre 248 ( 11.264670, 9.728424, 9.092392 ) WF centre 249 ( 12.007785, 9.719711, 26.336361 ) WF centre 250 ( 21.642283, 10.012088, 6.216769 ) WF centre 251 ( 16.738001, 9.992927, 9.890339 ) WF centre 252 ( 11.894031, 9.987372, 9.885283 ) WF centre 253 ( 8.793087, 10.281663, 13.481019 ) WF centre 254 ( 8.317364, 10.285928, 8.093406 ) WF centre 255 ( 21.671564, 9.991386, 35.096951 ) WF centre 256 ( 9.443219, 9.681757, 6.299222 ) WF centre 257 ( 11.448952, 9.726256, 17.591170 ) WF centre 258 ( 11.734190, 9.630856, 2.650986 ) WF centre 259 ( 6.283871, 10.007426, 31.816850 ) WF centre 260 ( 6.370722, 10.004348, 7.265507 ) WF centre 261 ( 11.244622, 9.999733, 15.426611 ) WF centre 262 ( 6.525175, 9.990740, 13.633564 ) WF centre 263 ( 8.430582, 9.942389, 32.386100 ) WF centre 264 ( 14.313796, 9.954940, 14.257126 ) WF centre 265 ( 12.158814, 10.000085, 17.666543 ) WF centre 266 ( 7.376334, 9.965527, 35.975471 ) WF centre 267 ( 12.325699, 10.327659, 34.346295 ) WF centre 268 ( 17.365097, 10.067110, 27.538909 ) WF centre 269 ( 18.974066, 10.000076, 25.704650 ) WF centre 270 ( 12.145388, 9.978545, 21.546299 ) WF centre 271 ( 13.587146, 10.277105, 11.506517 ) WF centre 272 ( 6.295183, 9.988548, 2.940352 ) WF centre 273 ( 20.984652, 10.000148, 11.540738 ) WF centre 274 ( 21.017898, 10.014162, 7.267530 ) WF centre 275 ( 17.104952, 9.599997, 5.491441 ) WF centre 276 ( 12.091100, 9.876389, 6.562311 ) WF centre 277 ( 13.780739, 9.973971, 9.356377 ) WF centre 278 ( 21.201340, 10.314952, 29.812680 ) WF centre 279 ( 14.629237, 9.878501, 13.529929 ) WF centre 280 ( 20.287123, 10.269803, 20.168774 ) WF centre 281 ( 21.186032, 9.694615, 36.070664 ) WF centre 282 ( 11.690300, 10.000238, 25.648763 ) WF centre 283 ( 17.150840, 9.759417, 17.605602 ) WF centre 284 ( 0.003868, 0.008335, 1.088996 ) WF centre 285 ( 15.894853, 10.279179, 15.430099 ) WF centre 286 ( 6.297295, 9.982714, 0.863298 ) WF centre 287 ( 8.615522, 10.260782, 15.529265 ) WF centre 288 ( 19.973693, 9.745741, 0.546960 ) WF centre 289 ( 11.977060, 10.006042, 19.169877 ) WF centre 290 ( 15.585455, 10.115813, 4.667074 ) WF centre 291 ( 20.816601, 9.999189, 15.483239 ) WF centre 292 ( 14.391146, 9.850294, 35.891176 ) WF centre 293 ( 15.574062, 10.000474, 25.121013 ) WF centre 294 ( 8.960851, 10.279171, 25.627287 ) WF centre 295 ( 10.177586, 9.993018, 27.528202 ) WF centre 296 ( 21.887254, 10.001770, 9.441849 ) WF centre 297 ( 14.289844, 9.751386, 6.103654 ) WF centre 298 ( 17.232049, 10.084115, 9.244451 ) WF centre 299 ( 0.000713, 10.000209, 24.717210 ) WF centre 300 ( 21.116841, 9.961757, 31.874716 ) WF centre 301 ( 17.403291, 10.317419, 4.941427 ) WF centre 302 ( 17.932097, 9.987165, 19.812590 ) WF centre 303 ( 0.000318, 9.553595, 16.161840 ) WF centre 304 ( 15.580854, 10.284649, 20.283092 ) WF centre 305 ( 10.919457, 9.808929, 29.729225 ) WF centre 306 ( 5.244464, 9.996877, 26.397928 ) WF centre 307 ( 17.907277, 10.005519, 16.326614 ) WF centre 308 ( 19.564478, 9.674509, 5.270825 ) WF centre 309 ( 20.329440, 9.731193, 11.782330 ) WF centre 310 ( 24.267607, 9.991720, 34.990740 ) WF centre 311 ( 10.737527, 10.000626, 15.741534 ) WF centre 312 ( 6.320617, 9.999483, 29.752060 ) WF centre 313 ( 10.196010, 9.705328, 31.786870 ) WF centre 314 ( 12.537253, 10.351839, 3.057394 ) WF centre 315 ( 14.247754, 10.376044, 1.259155 ) WF centre 316 ( 10.167866, 9.999927, 19.506047 ) WF centre 317 ( 9.983536, 9.686798, 35.998360 ) WF centre 318 ( 21.942628, 10.017774, 21.381787 ) WF centre 319 ( 10.719426, 10.380759, 33.456835 ) WF centre 320 ( 7.276101, 10.257357, 13.699707 ) WF centre 321 ( 12.148323, 9.988465, 5.516781 ) WF centre 322 ( 13.266288, 9.690274, 3.541453 ) WF centre 323 ( 14.310137, 9.998801, 27.186349 ) WF centre 324 ( 19.633910, 10.305988, 5.092413 ) WF centre 325 ( 0.084484, 13.580708, 8.764648 ) WF centre 326 ( 12.848663, 10.001549, 11.579025 ) WF centre 327 ( 7.631387, 9.654606, 0.824262 ) WF centre 328 ( 17.504291, 10.048005, 33.869457 ) WF centre 329 ( 19.050698, 10.004188, 18.351839 ) WF centre 330 ( 19.360255, 9.997590, 17.655915 ) WF centre 331 ( 7.122857, 10.012023, 22.315317 ) WF centre 332 ( 7.215026, 9.926769, 21.655965 ) WF centre 333 ( 7.404282, 9.707180, 34.158600 ) WF centre 334 ( 15.814236, 10.264635, 27.616392 ) WF centre 335 ( 10.003134, 10.000883, 21.464586 ) WF centre 336 ( 14.283868, 9.684896, 34.091183 ) WF centre 337 ( 15.035504, 10.275426, 23.601434 ) WF centre 338 ( 13.181193, 9.994717, 12.292549 ) WF centre 339 ( 6.316587, 9.997303, 34.082749 ) WF centre 340 ( 17.940565, 10.005308, 20.372371 ) WF centre 341 ( 9.071745, 9.723120, 21.471999 ) WF centre 342 ( 16.664879, 9.978832, 19.176711 ) WF centre 343 ( 21.490394, 9.972267, 6.836515 ) WF centre 344 ( 15.197302, 10.307160, 29.623640 ) WF centre 345 ( 18.580074, 9.999913, 9.292321 ) WF centre 346 ( 16.963451, 9.936990, 34.783348 ) WF centre 347 ( 19.739679, 10.310517, 29.814418 ) WF centre 348 ( 23.440011, 9.997705, 20.259225 ) WF centre 349 ( 23.561208, 9.988975, 13.362868 ) WF centre 350 ( 10.046586, 10.094037, 29.797743 ) WF centre 351 ( 17.624685, 10.125705, 0.410567 ) WF centre 352 ( 12.512706, 10.344775, 36.326987 ) WF centre 353 ( 19.266030, 10.000547, 26.420010 ) WF centre 354 ( 21.405384, 9.923221, 21.655807 ) WF centre 355 ( 22.327948, 10.000874, 2.936733 ) WF centre 356 ( 20.390353, 10.000237, 28.505861 ) WF centre 357 ( 8.790345, 9.999896, 27.612844 ) WF centre 358 ( 8.793893, 9.720480, 13.480329 ) WF centre 359 ( 10.665597, 10.050636, 8.199920 ) WF centre 360 ( 21.583337, 9.999730, 11.069602 ) WF centre 361 ( 19.090213, 9.924333, 2.037194 ) WF centre 362 ( 6.561221, 10.000262, 27.705133 ) WF centre 363 ( 9.387688, 10.276727, 14.420176 ) WF centre 364 ( 15.036470, 9.724689, 11.507967 ) WF centre 365 ( 14.334948, 10.132085, 30.778074 ) WF centre 366 ( 17.376281, 10.001725, 15.426572 ) WF centre 367 ( 16.621133, 10.276770, 14.192927 ) WF centre 368 ( 11.837215, 10.157100, 7.207036 ) WF centre 369 ( 6.390074, 10.000727, 23.411329 ) WF centre 370 ( 8.230485, 9.999554, 28.506778 ) WF centre 371 ( 19.550363, 9.722561, 21.471880 ) WF centre 372 ( 20.472802, 10.278489, 24.375308 ) WF centre 373 ( 13.293342, 10.004757, 19.580535 ) WF centre 374 ( 8.961097, 9.720848, 25.627357 ) WF centre 375 ( 10.024433, 10.282391, 17.557399 ) WF centre 376 ( 17.805675, 9.910293, 27.779155 ) WF centre 377 ( 6.956654, 10.011186, 35.091587 ) WF centre 378 ( 16.431559, 9.910738, 29.647819 ) WF centre 379 ( 20.495617, 9.991288, 4.041025 ) WF centre 380 ( 11.188306, 9.998827, 19.505909 ) WF centre 381 ( 8.618495, 9.740379, 15.528066 ) WF centre 382 ( 8.333565, 9.729121, 20.168757 ) WF centre 383 ( 20.001908, 9.740403, 15.527889 ) WF centre 384 ( 16.622093, 9.724109, 14.191852 ) WF centre 385 ( 13.121608, 9.996180, 28.443578 ) WF centre 386 ( 6.983179, 10.024701, 6.217861 ) WF centre 387 ( 7.644420, 10.044548, 21.426780 ) WF centre 388 ( 14.816186, 10.001344, 25.535087 ) WF centre 389 ( 13.403790, 10.324212, 32.247165 ) WF centre 390 ( 18.997256, 9.999826, 13.550994 ) WF centre 391 ( 7.398326, 10.307946, 34.157479 ) WF centre 392 ( 13.627634, 9.995041, 15.399193 ) WF centre 393 ( 20.614197, 10.000545, 19.524720 ) WF centre 394 ( 11.260705, 9.957606, 27.536197 ) WF centre 395 ( 10.677921, 9.996280, 28.465926 ) WF centre 396 ( 19.850556, 10.002489, 36.051281 ) WF centre 397 ( 17.756680, 10.341808, 3.197881 ) WF centre 398 ( 8.377327, 10.000051, 23.740420 ) WF centre 399 ( 9.206037, 9.736830, 9.375049 ) WF centre 400 ( 7.636305, 9.999692, 11.540272 ) WF centre 401 ( 10.806624, 10.057691, 27.783909 ) WF centre 402 ( 12.857001, 10.001108, 23.692004 ) WF centre 403 ( 16.769099, 10.003485, 22.132119 ) WF centre 404 ( 13.542262, 10.270180, 29.660202 ) WF centre 405 ( 19.550475, 10.275789, 21.470788 ) WF centre 406 ( 22.336144, 9.994219, 31.817011 ) WF centre 407 ( 18.452771, 10.004504, 19.505962 ) WF centre 408 ( 14.122340, 9.859006, 13.609119 ) WF centre 409 ( 13.177784, 10.001629, 24.385722 ) WF centre 410 ( 17.432543, 10.006226, 19.506077 ) WF centre 411 ( 13.579781, 9.721053, 23.602220 ) WF centre 412 ( 18.909581, 10.083586, 5.979621 ) WF centre 413 ( 21.205070, 10.289203, 36.015161 ) WF centre 414 ( 19.659186, 9.720905, 25.627788 ) WF centre 415 ( 13.585784, 10.274202, 23.601949 ) WF centre 416 ( 16.325996, 10.268789, 21.509990 ) WF centre 417 ( 5.181274, 9.998157, 20.260552 ) WF centre 418 ( 12.087714, 9.683049, 35.308012 ) WF centre 419 ( 17.978856, 9.711231, 7.384080 ) WF centre 420 ( 18.446857, 10.001254, 15.433119 ) WF centre 421 ( 17.398649, 9.996666, 36.054478 ) WF centre 422 ( 19.830502, 10.000824, 27.612876 ) WF centre 423 ( 11.005335, 10.095316, 32.251199 ) WF centre 424 ( 20.821355, 9.999836, 27.619900 ) WF centre 425 ( 7.602527, 10.004981, 7.260773 ) WF centre 426 ( 14.487645, 10.189152, 21.647619 ) WF centre 427 ( 15.508359, 10.053292, 13.032837 ) WF centre 428 ( 12.482774, 9.996394, 13.439010 ) WF centre 429 ( 15.121839, 9.709602, 29.660078 ) WF centre 430 ( 20.329543, 10.268820, 11.783182 ) WF centre 431 ( 14.854827, 9.621634, 1.070843 ) WF centre 432 ( 10.040838, 10.001256, 9.290438 ) WF centre 433 ( 16.959656, 10.021678, 17.733728 ) WF centre 434 ( 9.022492, 9.667689, 34.262932 ) WF centre 435 ( 9.196825, 10.257575, 9.371119 ) WF centre 436 ( 9.573608, 10.003543, 9.952721 ) WF centre 437 ( 10.680992, 10.000704, 20.372721 ) WF centre 438 ( 21.493864, 10.070571, 31.471388 ) WF centre 439 ( 23.867234, 9.997387, 28.957062 ) WF centre 440 ( 7.304297, 9.742036, 25.760107 ) WF centre 441 ( 6.678156, 10.017018, 21.381679 ) WF centre 442 ( 10.712209, 9.999794, 16.326707 ) WF centre 443 ( 6.941814, 10.041281, 30.771627 ) WF centre 444 ( 18.827864, 10.315879, 35.555940 ) WF centre 445 ( 13.802594, 10.021507, 21.476858 ) WF centre 446 ( 8.006641, 10.000249, 19.524715 ) WF centre 447 ( 11.319496, 10.251301, 9.183495 ) WF centre 448 ( 17.951570, 9.995433, 21.147184 ) WF centre 449 ( 23.520358, 10.002864, 9.213920 ) WF centre 450 ( 18.442725, 10.012316, 27.528382 ) WF centre 451 ( 7.441698, 9.679489, 29.795083 ) WF centre 452 ( 14.006398, 9.751313, 31.899078 ) WF centre 453 ( 14.972579, 10.001251, 27.564412 ) WF centre 454 ( 11.858633, 9.999538, 22.116352 ) WF centre 455 ( 8.147904, 9.721543, 24.374529 ) WF centre 456 ( 7.505531, 9.882456, 2.993974 ) WF centre 457 ( 21.700485, 9.970511, 1.905193 ) WF centre 458 ( 19.827899, 9.720570, 13.480147 ) WF centre 459 ( 21.316993, 9.742060, 25.760318 ) WF centre 460 ( 19.176945, 9.997749, 27.030981 ) WF centre 461 ( 21.353297, 10.256504, 13.705475 ) ------------------------------------------------------------------------------ Maximum imaginary part of the real-space Hamiltonian: 0.000000 ------------------------------------------------------------------------------ Maximum real part of the real-space Hamiltonian at each lattice point -------------------------------------------------------------- Lattice point R Max |H_ij(R)| -1 4.079355 0 19.487953 1 4.079355 -------------------------------------------------------------- Number of unit cells inside the principal layer: 1 Number of Wannier Functions inside the principal layer: 43 ------------------------- 2c2 Calculation Type: ------------------------------ Reading Gr_CNAC_Gr.unkg file Sorting WFs into principal layers Inconsistent number of groups among principal layers: restarting sorting... Sorting WFs into principal layers Exiting....... Sorting techniques exhausted: Inconsistent number of groups among principal layers --- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 On 2017-05-16 14:47, Haichang Lu wrote: > Dear All, > Below is the input file: > num_bands = 554 > num_wann = 461 > conv_tol = 1.0d-7 > conv_window = 20 > > translate_home_cell = .true. > > !dis_win_max = 7.5 > !dis_froz_max = -2.30 > !dis_conv_tol = 1.0d-9 > !dis_conv_window = 20 > !guiding_centres = .true. > !num_print_cycles = 10 > > # Transport > transport = .true. > transport_mode = lcr > tran_read_ht = .false. > one_dim_axis = z > fermi_energy = 0 > tran_win_min = -15 > tran_win_max = 15 > tran_energy_step = 0.01 > translation_centre_frac = 0.5 0.5 0.5 > tran_num_cell_ll = 1 > tran_num_rr = 54 > tran_num_ll = 54 > > dist_cutoff = 4.26 > dist_cutoff_mode = one_dim > > ! SYSTEM > begin unit_cell_cart > Ang > 28.620869129221902 0.000000000000000 > 0.000000000000000 > 0.000000000000000 19.999999943129701 > 0.000000000000000 > 0.000000000000000 0.000000000000000 > 37.350000000000001 > end unit_cell_cart > > ! KPOINTS > mp_grid : 1 1 1 > gamma_only = .true. > > begin kpoints > 0.0000 0.0000 0.0000 > end kpoints > > begin atoms_frac > H 0.7916897963503170 0.5000000000000000 0.0833335855333369 > H 0.7913155200514430 0.5000000000000000 0.0183656282099692 > H 0.7791431992206470 0.5000000000000000 0.5645279115988290 > H 0.7897125368888751 0.5000000000000000 0.3058757052405540 > H 0.7829463627080721 0.5000000000000000 0.4234103020578370 > H 0.7782859350387951 0.5000000000000000 0.2458710458605870 > H 0.2130143618650380 0.5000000000000000 0.3588307318330350 > H 0.2106135864276420 0.5000000000000000 0.1988481685591510 > H 0.7909185619247100 0.5000000000000000 0.1347422094847110 > H 0.7916897963503170 0.5000000000000000 0.8566347766602950 > H 0.7913155200514430 0.5000000000000000 0.7916668193369280 > H 0.7897125368888751 0.5000000000000000 0.6297418295858240 > H 0.7829463627080721 0.5000000000000000 0.7472764264031101 > H 0.2130143618650380 0.5000000000000000 0.6826968561783050 > H 0.2106135864276420 0.5000000000000000 0.9721493596861091 > H 0.7909185619247100 0.5000000000000000 0.9080434006116691 > H -0.7916897963503171 -0.4999999999999999 0.0833335855333369 > H -0.7913155200514431 -0.4999999999999999 0.0183656282099692 > H -0.7791431992206470 -0.4999999999999999 0.5645279115988290 > H -0.7897125368888751 -0.4999999999999999 0.3058757052405540 > H -0.7829463627080721 -0.4999999999999999 0.4234103020578370 > H -0.7782859350387951 -0.4999999999999999 0.2458710458605870 > H -0.2130143618650380 -0.4999999999999999 0.3588307318330350 > H -0.2106135864276420 -0.4999999999999999 0.1988481685591510 > H -0.7909185619247100 -0.4999999999999999 0.1347422094847110 > H -0.7916897963503171 -0.4999999999999999 0.8566347766602950 > H -0.7913155200514431 -0.4999999999999999 0.7916668193369280 > H -0.7897125368888751 -0.4999999999999999 0.6297418295858240 > H -0.7829463627080721 -0.4999999999999999 0.7472764264031101 > H -0.2130143618650380 -0.4999999999999999 0.6826968561783050 > H -0.2106135864276420 -0.4999999999999999 0.9721493596861091 > H -0.7909185619247100 -0.4999999999999999 0.9080434006116691 > C 0.6729156662837390 0.5000000000000000 0.0322057694193174 > C 0.5860633006754320 0.5000000000000000 0.0322593010744883 > C 0.5862035487667270 0.5000000000000000 0.0701230208318563 > C 0.6730111800649791 0.5000000000000000 0.0701825151526256 > C 0.7582779001913660 0.5000000000000000 0.0694128748721615 > C 0.5429794153497181 0.5000000000000000 0.0136398495035532 > C 0.7159222600512420 0.5000000000000000 0.0132857947974614 > C 0.7580701906683771 0.5000000000000000 0.0325885057248087 > C 0.5430518040335920 0.5000000000000000 0.0886410538667277 > C 0.7161764564165680 0.5000000000000000 0.0890235964381273 > C 0.6293512161501750 0.5000000000000000 0.0887866116352957 > C 0.3707495517778540 0.5000000000000000 0.0138691859915831 > C 0.7100575780461551 0.5000000000000000 0.5630999409967971 > C 0.6254498231276130 0.5000000000000000 0.4590978850259961 > C 0.5427776729176240 0.5000000000000000 0.5640117632252351 > C 0.6268260676191521 0.5000000000000000 0.5664751285823861 > C 0.6693077194087240 0.5000000000000000 0.5104709563837421 > C 0.5838734492966430 0.5000000000000000 0.5109947742621080 > C 0.6720848562201960 0.5000000000000000 0.1453443671660630 > C 0.5423701133239530 0.5000000000000000 0.2016472474734690 > C 0.5857078049960651 0.5000000000000000 0.1449010260227780 > C 0.7125855186181920 0.5000000000000000 0.2031336373040880 > C 0.5806003373203190 0.5000000000000000 0.4019578680972360 > C 0.7066491885845430 0.5000000000000000 0.2411935801252300 > C 0.6289853281709690 0.5000000000000000 0.1264239152504680 > C 0.7528271895459711 0.5000000000000000 0.2967909283232960 > C 0.6701775459043550 0.5000000000000000 0.4028111709414560 > C 0.5442679390736830 0.5000000000000000 0.2396395787413580 > C 0.7506639014781411 0.5000000000000000 0.4075700864928201 > C 0.6259223798636610 0.5000000000000000 0.2387446780164340 > C 0.5424157505876360 0.5000000000000000 0.3484920133994860 > C 0.6709015158357080 0.5000000000000000 0.1830745114179230 > C 0.7132981115705910 0.5000000000000000 0.3512122806967161 > C 0.5850234718680230 0.5000000000000000 0.1826539444360870 > C 0.6274622193340150 0.5000000000000000 0.2011588867630210 > C 0.4570559687221881 0.5000000000000000 0.1263171724481740 > C 0.7156492555177431 0.5000000000000000 0.1273846272935230 > C 0.7570605345701631 0.5000000000000000 0.1480484956630520 > C 0.7558469487007951 0.5000000000000000 0.1848443171960220 > C 0.6729156662837390 0.5000000000000000 0.8055069605462740 > C 0.5860633006754320 0.5000000000000000 0.8055604922014470 > C 0.5862035487667270 0.5000000000000000 0.8434242119588160 > C 0.6730111800649791 0.5000000000000000 0.8434837062795830 > C 0.7582779001913660 0.5000000000000000 0.8427140659991210 > C 0.5429794153497181 0.5000000000000000 0.7869410406305110 > C 0.7159222600512420 0.5000000000000000 0.7865869859244210 > C 0.7580701906683771 0.5000000000000000 0.8058896968517670 > C 0.5430518040335920 0.5000000000000000 0.8619422449936880 > C 0.7161764564165680 0.5000000000000000 0.8623247875650870 > C 0.5806003373203190 0.5000000000000000 0.7258239924425070 > C 0.7528271895459711 0.5000000000000000 0.6206570526685660 > C 0.6701775459043550 0.5000000000000000 0.7266772952867270 > C 0.7506639014781411 0.5000000000000000 0.7314362108380911 > C 0.5424157505876360 0.5000000000000000 0.6723581377447570 > C 0.7132981115705910 0.5000000000000000 0.6750784050419850 > C 0.6293512161501750 0.5000000000000000 0.8620878027622541 > C 0.3707495517778540 0.5000000000000000 0.7871703771185400 > C 0.6720848562201960 0.5000000000000000 0.9186455582930210 > C 0.5441170903208520 0.5000000000000000 0.9749484386004280 > C 0.5857078049960651 0.5000000000000000 0.9182022171497360 > C 0.7160794726119890 0.5000000000000000 0.9764348284310469 > C 0.6289853281709690 0.5000000000000000 0.8997251063774260 > C 0.6709015158357080 0.5000000000000000 0.9563757025448830 > C 0.5850234718680230 0.5000000000000000 0.9559551355630441 > C 0.6309561733278130 0.5000000000000000 0.9744600778899790 > C 0.4570559687221881 0.5000000000000000 0.8996183635751330 > C 0.7156492555177431 0.5000000000000000 0.9006858184204830 > C 0.7570605345701631 0.5000000000000000 0.9213496867900080 > C 0.7575939256976930 0.5000000000000000 0.9581455083229811 > C -0.6729156662837391 -0.4999999999999999 0.0322057694193174 > C -0.5860633006754320 -0.4999999999999999 0.0322593010744883 > C -0.5862035487667271 -0.4999999999999999 0.0701230208318563 > C -0.6730111800649791 -0.4999999999999999 0.0701825151526256 > C -0.7582779001913661 -0.4999999999999999 0.0694128748721615 > C -0.5429794153497182 -0.4999999999999999 0.0136398495035532 > C -0.7159222600512422 -0.4999999999999999 0.0132857947974614 > C -0.7580701906683771 -0.4999999999999999 0.0325885057248087 > C -0.5430518040335920 -0.4999999999999999 0.0886410538667277 > C -0.7161764564165681 -0.4999999999999999 0.0890235964381273 > C -0.6293512161501750 -0.4999999999999999 0.0887866116352957 > C -0.3707495517778540 -0.4999999999999999 0.0138691859915831 > C -0.7100575780461551 -0.4999999999999999 0.5630999409967971 > C -0.6254498231276131 -0.4999999999999999 0.4590978850259961 > C -0.5427776729176241 -0.4999999999999999 0.5640117632252351 > C -0.6268260676191522 -0.4999999999999999 0.5664751285823861 > C -0.6693077194087241 -0.4999999999999999 0.5104709563837421 > C -0.5838734492966431 -0.4999999999999999 0.5109947742621080 > C -0.6720848562201961 -0.4999999999999999 0.1453443671660630 > C -0.5423701133239531 -0.4999999999999999 0.2016472474734690 > C -0.5857078049960651 -0.4999999999999999 0.1449010260227780 > C -0.7125855186181921 -0.4999999999999999 0.2031336373040880 > C -0.5806003373203191 -0.4999999999999999 0.4019578680972360 > C -0.7066491885845431 -0.4999999999999999 0.2411935801252300 > C -0.6289853281709690 -0.4999999999999999 0.1264239152504680 > C -0.7528271895459712 -0.4999999999999999 0.2967909283232960 > C -0.6701775459043551 -0.4999999999999999 0.4028111709414560 > C -0.5442679390736831 -0.4999999999999999 0.2396395787413580 > C -0.7506639014781411 -0.4999999999999999 0.4075700864928201 > C -0.6259223798636611 -0.4999999999999999 0.2387446780164340 > C -0.5424157505876361 -0.4999999999999999 0.3484920133994860 > C -0.6709015158357080 -0.4999999999999999 0.1830745114179230 > C -0.7132981115705911 -0.4999999999999999 0.3512122806967161 > C -0.5850234718680231 -0.4999999999999999 0.1826539444360870 > C -0.6274622193340151 -0.4999999999999999 0.2011588867630210 > C -0.4570559687221880 -0.4999999999999999 0.1263171724481740 > C -0.7156492555177432 -0.4999999999999999 0.1273846272935230 > C -0.7570605345701631 -0.4999999999999999 0.1480484956630520 > C -0.7558469487007951 -0.4999999999999999 0.1848443171960220 > C -0.6729156662837391 -0.4999999999999999 0.8055069605462740 > C -0.5860633006754320 -0.4999999999999999 0.8055604922014470 > C -0.5862035487667271 -0.4999999999999999 0.8434242119588160 > C -0.6730111800649791 -0.4999999999999999 0.8434837062795830 > C -0.7582779001913661 -0.4999999999999999 0.8427140659991210 > C -0.5429794153497182 -0.4999999999999999 0.7869410406305110 > C -0.7159222600512422 -0.4999999999999999 0.7865869859244210 > C -0.7580701906683771 -0.4999999999999999 0.8058896968517670 > C -0.5430518040335920 -0.4999999999999999 0.8619422449936880 > C -0.7161764564165681 -0.4999999999999999 0.8623247875650870 > C -0.5806003373203191 -0.4999999999999999 0.7258239924425070 > C -0.7528271895459712 -0.4999999999999999 0.6206570526685660 > C -0.6701775459043551 -0.4999999999999999 0.7266772952867270 > C -0.7506639014781411 -0.4999999999999999 0.7314362108380911 > C -0.5424157505876361 -0.4999999999999999 0.6723581377447570 > C -0.7132981115705911 -0.4999999999999999 0.6750784050419850 > C -0.6293512161501750 -0.4999999999999999 0.8620878027622541 > C -0.3707495517778540 -0.4999999999999999 0.7871703771185400 > C -0.6720848562201961 -0.4999999999999999 0.9186455582930210 > C -0.5441170903208521 -0.4999999999999999 0.9749484386004280 > C -0.5857078049960651 -0.4999999999999999 0.9182022171497360 > C -0.7160794726119891 -0.4999999999999999 0.9764348284310469 > C -0.6289853281709690 -0.4999999999999999 0.8997251063774260 > C -0.6709015158357080 -0.4999999999999999 0.9563757025448830 > C -0.5850234718680231 -0.4999999999999999 0.9559551355630441 > C -0.6309561733278130 -0.4999999999999999 0.9744600778899790 > C -0.4570559687221880 -0.4999999999999999 0.8996183635751330 > C -0.7156492555177432 -0.4999999999999999 0.9006858184204830 > C -0.7570605345701631 -0.4999999999999999 0.9213496867900080 > C -0.7575939256976931 -0.4999999999999999 0.9581455083229811 > C 0.5000000000000000 0.5000000000000000 0.0699927967458334 > C 0.5000000000000000 0.5000000000000000 0.0322510549594650 > C 0.5000000000000000 0.5000000000000000 0.2969510463517080 > C 0.5000000000000000 0.5000000000000000 0.4043188842729510 > C 0.5000000000000000 0.5000000000000000 0.1451349618570710 > C 0.5000000000000000 0.5000000000000000 0.1827134961476530 > C 0.5000000000000000 0.5000000000000000 0.8432939878727941 > C 0.5000000000000000 0.5000000000000000 0.8055522460864220 > C 0.5000000000000000 0.5000000000000000 0.6208171706969800 > C 0.5000000000000000 0.5000000000000000 0.7281850086182210 > C 0.5000000000000000 0.5000000000000000 0.9184361529840311 > C 0.5000000000000000 0.5000000000000000 0.9560146872746120 > N 0.5410829445468121 0.5000000000000000 0.4213075446676921 > N 0.6685000360612060 0.5000000000000000 0.5837210067491560 > N 0.6669424290904130 0.5000000000000000 0.4759064451312000 > N 0.5439253285960340 0.5000000000000000 0.5289652747441830 > N 0.5845689064938940 0.5000000000000000 0.4760551744834840 > N 0.7105763742774670 0.5000000000000000 0.5276403204014351 > N 0.7105222874689660 0.5000000000000000 0.4232186752789690 > N 0.5847595817591159 0.5000000000000000 0.5842917220858700 > N 0.6268984443976630 0.5000000000000000 0.5302549077099270 > N 0.6258415990618180 0.5000000000000000 0.4210226491485590 > N 0.7506160617192740 0.5000000000000000 0.5810730858375940 > N 0.6659470073675330 0.5000000000000000 0.2581825661711530 > N 0.5416603132741310 0.5000000000000000 0.3132016776997550 > N 0.6719078862969961 0.5000000000000000 0.3673077606479680 > N 0.7149751632917250 0.5000000000000000 0.3159591370745861 > N 0.5829958215370810 0.5000000000000000 0.3664042214230470 > N 0.5846506244251990 0.5000000000000000 0.2567294130469170 > N 0.7552137767770520 0.5000000000000000 0.3713063948367240 > N 0.7482619786482662 0.5000000000000000 0.2605804847512340 > N 0.5410829445468121 0.5000000000000000 0.7451736690129650 > N 0.7105222874689660 0.5000000000000000 0.7470847996242400 > N 0.6258415990618180 0.5000000000000000 0.7448887734938301 > N 0.5416603132741310 0.5000000000000000 0.6370678020450260 > N 0.6719078862969961 0.5000000000000000 0.6911738849932390 > N 0.7149751632917250 0.5000000000000000 0.6398252614198570 > N 0.5829958215370810 0.5000000000000000 0.6902703457683180 > N 0.7552137767770520 0.5000000000000000 0.6951725191819970 > N -0.5410829445468122 -0.4999999999999999 0.4213075446676921 > N -0.6685000360612061 -0.4999999999999999 0.5837210067491560 > N -0.6669424290904131 -0.4999999999999999 0.4759064451312000 > N -0.5439253285960342 -0.4999999999999999 0.5289652747441830 > N -0.5845689064938942 -0.4999999999999999 0.4760551744834840 > N -0.7105763742774671 -0.4999999999999999 0.5276403204014351 > N -0.7105222874689661 -0.4999999999999999 0.4232186752789690 > N -0.5847595817591160 -0.4999999999999999 0.5842917220858700 > N -0.6268984443976631 -0.4999999999999999 0.5302549077099270 > N -0.6258415990618181 -0.4999999999999999 0.4210226491485590 > N -0.7506160617192741 -0.4999999999999999 0.5810730858375940 > N -0.6659470073675331 -0.4999999999999999 0.2581825661711530 > N -0.5416603132741310 -0.4999999999999999 0.3132016776997550 > N -0.6719078862969961 -0.4999999999999999 0.3673077606479680 > N -0.7149751632917251 -0.4999999999999999 0.3159591370745861 > N -0.5829958215370811 -0.4999999999999999 0.3664042214230470 > N -0.5846506244251991 -0.4999999999999999 0.2567294130469170 > N -0.7552137767770522 -0.4999999999999999 0.3713063948367240 > N -0.7482619786482662 -0.4999999999999999 0.2605804847512340 > N -0.5410829445468122 -0.4999999999999999 0.7451736690129650 > N -0.7105222874689661 -0.4999999999999999 0.7470847996242400 > N -0.6258415990618181 -0.4999999999999999 0.7448887734938301 > N -0.5416603132741310 -0.4999999999999999 0.6370678020450260 > N -0.6719078862969961 -0.4999999999999999 0.6911738849932390 > N -0.7149751632917251 -0.4999999999999999 0.6398252614198570 > N -0.5829958215370811 -0.4999999999999999 0.6902703457683180 > N -0.7552137767770522 -0.4999999999999999 0.6951725191819970 > N 0.5000000000000000 0.5000000000000000 0.5823584575610350 > N 0.5000000000000000 0.5000000000000000 0.3671738149164150 > N 0.5000000000000000 0.5000000000000000 0.2591481079130980 > N 0.5000000000000000 0.5000000000000000 0.6910399392616872 > end atoms_frac > > begin projections > random > end projections > > > > --- > Haichang Lu > Department of Engineering , University of Cambridge > > Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, > Cambridge > CB3 0FA, United Kingdom > > St. Edmund's college > Tel: +44(0) 7778 392573 > > On 2017-05-16 10:11, Haichang Lu wrote: >> Dear All, >> I am conducting lcr transport calculation while I found a message in >> the end of my unfinished calculation. >> Reading CNNRAC_LCR.unkg file >> >> Sorting WFs into principal layers >> >> Inconsistent number of groups among principal layers: restarting >> sorting... >> >> Sorting WFs into principal layers >> >> Exiting....... >> Sorting techniques exhausted: Inconsistent number of groups among >> principal layers >> >> I set number of unit cell in side the principle layers into 1 and >> number of wannier functions inside the principle layer into 54, which >> is the number of wannier function of a unit cell of lead. >> >> I only put one unit cell in the left and right lead. >> >> However, when I calculate your tutorial of example 15 of defect CNT, I >> found lcr need 4 Principle layers, with 2 at each end. >> >> I wonder if only 1 unit cell at each lead is enough? Or more for >> buffer region. >> >> And can anyone explain what is sorted index and unsorted index in >> principle layer sorting procedure? > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- A non-text attachment was scrubbed... Name: LCR.png Type: image/png Size: 73301 bytes Desc: not available URL: From m786g at live.co.uk Wed May 17 13:34:19 2017 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Wed, 17 May 2017 11:34:19 +0000 Subject: [Wannier] Help in generating the files for TBmodel Message-ID: Dear ALL, This question might be completely off, so I apologize for it before hand. I am trying to generate the following data files for use with TBmodel [1]. It is to be used with wannier90 for creating hamiltonian to be used with kwant. So as per the tutorial, I need the following files: * seedname_hr.dat * seedname_wsvec.dat * seedname_centers.xyz Just to make sure that I do not mess up the wannier90's input, I am using the given examples, but even after modifying the wannier90 input via adding the following lines: write_xyz = .true. write_hr = .true. write_rmn = .true. write_tb = .true. use_ws_distance = .true. I am not being able to create the above-mentioned files. Please help. Regards, Ghadiyali Mohammed Kader, Research Student, Dept. of Physics, University of Mumbai. Ref: 1. http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html -------------- next part -------------- An HTML attachment was scrubbed... URL: From greschd at phys.ethz.ch Wed May 17 19:09:08 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Wed, 17 May 2017 19:09:08 +0200 Subject: [Wannier] Help in generating the files for TBmodel In-Reply-To: References: Message-ID: <50590efc-a88e-492c-5a2c-89c1b8606089@phys.ethz.ch> Hi, In principle setting these parameters should produce the required files (write_xyz produces the *.xyz file, write_hr produces the *_hr.dat file, and use_ws_distance produces *_wsvec.dat). Do you get an error in your calculation, or are the files just absent? Check the *.wout and *.werr files for any errors. Also, note that the filenames will not be literally "seedname.*", but "seedname" will be replaced by the name of your *.win file. Best regards, Dominik Gresch On 17.05.2017 13:34, Mohammed Ghadiyali wrote: > > Dear ALL, > > > This question might be completely off, so I apologize for it before hand. > > I am trying to generate the following data files for use with TBmodel > [1]. It is to be used with wannier90 for creating hamiltonian to be > used with kwant. So as per the tutorial, I need the following files: > > * seedname_hr.dat > * seedname_wsvec.dat > * seedname_centers.xyz > > Just to make sure that I do not mess up the wannier90's input, I am > using the given examples, but even after modifying the wannier90 input > via adding the following lines: > > write_xyz = .true. > write_hr = .true. > write_rmn = .true. > write_tb = .true. > use_ws_distance = .true. > > I am not being able to create the above-mentioned files. Please help. > > Regards, > Ghadiyali Mohammed Kader, > Research Student, > Dept. of Physics, > University of Mumbai. > > Ref: > 1. http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From m786g at live.co.uk Thu May 18 08:32:37 2017 From: m786g at live.co.uk (Mohammed Ghadiyali) Date: Thu, 18 May 2017 06:32:37 +0000 Subject: [Wannier] Help in generating the files for TBmodel In-Reply-To: <50590efc-a88e-492c-5a2c-89c1b8606089@phys.ethz.ch> References: , <50590efc-a88e-492c-5a2c-89c1b8606089@phys.ethz.ch> Message-ID: Hi, Thanks for the reply. I have checked the *.wout file and there is no error. Also, the *.werr file is not created. Further, I am aware that seedname is not literally the seedname and it is replaced with the name of the *.win file. It would be very helpful if you could share some of your input files, so I could check if there is any issue with my install of wannire90. Regards, Ghadiyali Mohammed Kader ________________________________ From: Dominik Gresch Sent: Wednesday, May 17, 2017 10:39 PM To: Mohammed Ghadiyali; wannier at quantum-espresso.org Subject: Re: [Wannier] Help in generating the files for TBmodel Hi, In principle setting these parameters should produce the required files (write_xyz produces the *.xyz file, write_hr produces the *_hr.dat file, and use_ws_distance produces *_wsvec.dat). Do you get an error in your calculation, or are the files just absent? Check the *.wout and *.werr files for any errors. Also, note that the filenames will not be literally "seedname.*", but "seedname" will be replaced by the name of your *.win file. Best regards, Dominik Gresch On 17.05.2017 13:34, Mohammed Ghadiyali wrote: Dear ALL, This question might be completely off, so I apologize for it before hand. I am trying to generate the following data files for use with TBmodel [1]. It is to be used with wannier90 for creating hamiltonian to be used with kwant. So as per the tutorial, I need the following files: * seedname_hr.dat * seedname_wsvec.dat * seedname_centers.xyz Just to make sure that I do not mess up the wannier90's input, I am using the given examples, but even after modifying the wannier90 input via adding the following lines: write_xyz = .true. write_hr = .true. write_rmn = .true. write_tb = .true. use_ws_distance = .true. I am not being able to create the above-mentioned files. Please help. Regards, Ghadiyali Mohammed Kader, Research Student, Dept. of Physics, University of Mumbai. Ref: 1. http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From hl432 at cam.ac.uk Thu May 18 10:48:05 2017 From: hl432 at cam.ac.uk (Haichang Lu) Date: Thu, 18 May 2017 09:48:05 +0100 Subject: [Wannier] Lattice vector in LCR transport Message-ID: <5346b4191d162b87a0a11aca39360aab@cam.ac.uk> Dear all, I am calculating quantum conductance of lcr mode and in the last step, it exit with: ------------------------------------------------------------------------------ Maximum real part of the real-space Hamiltonian at each lattice point -------------------------------------------------------------- Lattice point R Max |H_ij(R)| -1 2.118803 0 15.630959 1 2.118803 -------------------------------------------------------------- Number of unit cells inside the principal layer: 2 Number of Wannier Functions inside the principal layer: 80 ------------------------- 2c2 Calculation Type: ------------------------------ Reading GrNR11.unkg file Exiting....... Lattice vector in conduction direction must point along x,y or z direction and be orthogonal to the remaining lattice vectors. Weirdly that I did use a cubic cell and set one_dim_axis to z. ------ SYSTEM ------ Lattice Vectors (Ang) a_1 15.000000 0.000000 0.000000 a_2 0.000000 15.000000 0.000000 a_3 0.000000 0.000000 47.080000 Unit Cell Volume: 10593.00000 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.418879 0.000000 0.000000 b_2 0.000000 0.418879 0.000000 b_3 0.000000 0.000000 0.133458 Has anyone been through same problem and help me with that? Thanks -- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 From a.mostofi at imperial.ac.uk Thu May 18 11:22:37 2017 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Thu, 18 May 2017 09:22:37 +0000 Subject: [Wannier] Principle layers In-Reply-To: <08660dbb5c22cb61c127d57821447d98@cam.ac.uk> References: <2e525746edf7640213fc6f617a10f8c8@cam.ac.uk> <08660dbb5c22cb61c127d57821447d98@cam.ac.uk> Message-ID: <9B9A380B-D92C-4E7B-861C-85EE2B605A62@ic.ac.uk> Dear Haicheng, From the output file that you sent to me separately, you have not managed to obtain well-localised Wannier functions in the first place (i.e., even before reaching the transport part of the code). First you need to focus on this. Your system is quite large and complicated (almost 500 WFs), so I would encourage you to start with a simpler version (maybe a narrow nanoribbon with a single vacancy / substitutional defect) in order to get a better feel for how to obtain localised WFs in this sort of system before trying the full system that you are interested in. With best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Imperial College London On 16 May 2017, at 16:17, Haichang Lu > wrote: Dear All, To make thing clear, attached is the atomic structure and wout file. I want to use 2 unit cells of Graphene nanoribbon as left and right lead. Thanks +---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Wannier90 v2.x Authors: | | Arash A. Mostofi (Imperial College London) | | Giovanni Pizzi (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | Jonathan R. Yates (University of Oxford) | | | | Wannier90 Contributors: | | Young-Su Lee (KIST, S. Korea) | | Matthew Shelley (Imperial College London) | | Nicolas Poilvert (Penn State University) | | Raffaello Bianco (Paris 6 and CNRS) | | Gabriele Sclauzero (ETH Zurich) | | David Strubbe (MIT, USA) | | Rei Sakuma (Lund University, Sweden) | | Yusuke Nomura (U. Tokyo, Japan) | | Takashi Koretsune (Riken, Japan) | | Yoshiro Nohara (ASMS Co. Ltd., Japan) | | Ryotaro Arita (Riken, Japan) | | Lorenzo Paulatto (UPMC Paris) | | Florian Thole (ETH Zurich) | | Pablo Garcia Fernandez (Unican, Spain) | | Dominik Gresch (ETH Zurich) | | Samuel Ponce (University of Oxford) | | Marco Gibertini (EPFL) | | Christian Stieger (ETHZ, CH) | | Stepan Tsirkin (Universidad del Pais Vasco) | | | | Wannier77 Authors: | | Nicola Marzari (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | David Vanderbilt (Rutgers University) | | | | Please cite | | | | [ref] "An updated version of Wannier90: | | A Tool for Obtaining Maximally Localised | | Wannier Functions", A. A. Mostofi, | | J. R. Yates, G. Pizzi, Y. S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari, | | Comput. Phys. Commun. 185, 2309 (2014) | | http://dx.doi.org/10.1016/j.cpc.2014.05.003| | | | in any publications arising from the use of | | this code. For the method please cite | | | | [ref] "Maximally Localized Generalised Wannier | | Functions for Composite Energy Bands" | | N. Marzari and D. Vanderbilt | | Phys. Rev. B 56 12847 (1997) | | | | [ref] "Maximally Localized Wannier Functions | | for Entangled Energy Bands" | | I. Souza, N. Marzari and D. Vanderbilt | | Phys. Rev. B 65 035109 (2001) | | | | | | Copyright (c) 1996-2017 | | Arash A. Mostofi, Jonathan R. Yates, | | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | | David Vanderbilt and Nicola Marzari | | | | Release: 2.1.0 13th January 2017 | | | | This program is free software; you can | | redistribute it and/or modify it under the terms | | of the GNU General Public License as published by | | the Free Software Foundation; either version 2 of | | the License, or (at your option) any later version| | | | This program is distributed in the hope that it | | will be useful, but WITHOUT ANY WARRANTY; without | | even the implied warranty of MERCHANTABILITY or | | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | | General Public License for more details. | | | | You should have received a copy of the GNU General| | Public License along with this program; if not, | | write to the Free Software Foundation, Inc., | | 675 Mass Ave, Cambridge, MA 02139, USA. | | | +---------------------------------------------------+ | Execution started on 16May2017 at 15:26:28 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** ------ SYSTEM ------ Lattice Vectors (Ang) a_1 28.620869 0.000000 0.000000 a_2 0.000000 20.000000 0.000000 a_3 0.000000 0.000000 37.350000 Unit Cell Volume: 21379.78918 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.219532 0.000000 0.000000 b_2 0.000000 0.314159 0.000000 b_3 0.000000 0.000000 0.168225 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | H 1 0.79169 0.50000 0.08333 | 22.65885 10.00000 3.11251 | | H 2 0.79132 0.50000 0.01837 | 22.64814 10.00000 0.68596 | | H 3 0.77914 0.50000 0.56453 | 22.29976 10.00000 21.08512 | | H 4 0.78971 0.50000 0.30588 | 22.60226 10.00000 11.42446 | | H 5 0.78295 0.50000 0.42341 | 22.40861 10.00000 15.81437 | | H 6 0.77829 0.50000 0.24587 | 22.27522 10.00000 9.18328 | | H 7 0.21301 0.50000 0.35883 | 6.09666 10.00000 13.40233 | | H 8 0.21061 0.50000 0.19885 | 6.02794 10.00000 7.42698 | | H 9 0.79092 0.50000 0.13474 | 22.63678 10.00000 5.03262 | | H 10 0.79169 0.50000 0.85663 | 22.65885 10.00000 31.99531 | | H 11 0.79132 0.50000 0.79167 | 22.64814 10.00000 29.56876 | | H 12 0.78971 0.50000 0.62974 | 22.60226 10.00000 23.52086 | | H 13 0.78295 0.50000 0.74728 | 22.40861 10.00000 27.91077 | | H 14 0.21301 0.50000 0.68270 | 6.09666 10.00000 25.49873 | | H 15 0.21061 0.50000 0.97215 | 6.02794 10.00000 36.30978 | | H 16 0.79092 0.50000 0.90804 | 22.63678 10.00000 33.91542 | | H 17 -0.79169 -0.50000 0.08333 | -22.65885 -10.00000 3.11251 | | H 18 -0.79132 -0.50000 0.01837 | -22.64814 -10.00000 0.68596 | | H 19 -0.77914 -0.50000 0.56453 | -22.29976 -10.00000 21.08512 | | H 20 -0.78971 -0.50000 0.30588 | -22.60226 -10.00000 11.42446 | | H 21 -0.78295 -0.50000 0.42341 | -22.40861 -10.00000 15.81437 | | H 22 -0.77829 -0.50000 0.24587 | -22.27522 -10.00000 9.18328 | | H 23 -0.21301 -0.50000 0.35883 | -6.09666 -10.00000 13.40233 | | H 24 -0.21061 -0.50000 0.19885 | -6.02794 -10.00000 7.42698 | | H 25 -0.79092 -0.50000 0.13474 | -22.63678 -10.00000 5.03262 | | H 26 -0.79169 -0.50000 0.85663 | -22.65885 -10.00000 31.99531 | | H 27 -0.79132 -0.50000 0.79167 | -22.64814 -10.00000 29.56876 | | H 28 -0.78971 -0.50000 0.62974 | -22.60226 -10.00000 23.52086 | | H 29 -0.78295 -0.50000 0.74728 | -22.40861 -10.00000 27.91077 | | H 30 -0.21301 -0.50000 0.68270 | -6.09666 -10.00000 25.49873 | | H 31 -0.21061 -0.50000 0.97215 | -6.02794 -10.00000 36.30978 | | H 32 -0.79092 -0.50000 0.90804 | -22.63678 -10.00000 33.91542 | | C 1 0.67292 0.50000 0.03221 | 19.25943 10.00000 1.20289 | | C 2 0.58606 0.50000 0.03226 | 16.77364 10.00000 1.20488 | | C 3 0.58620 0.50000 0.07012 | 16.77766 10.00000 2.61909 | | C 4 0.67301 0.50000 0.07018 | 19.26216 10.00000 2.62132 | | C 5 0.75828 0.50000 0.06941 | 21.70257 10.00000 2.59257 | | C 6 0.54298 0.50000 0.01364 | 15.54054 10.00000 0.50945 | | C 7 0.71592 0.50000 0.01329 | 20.49032 10.00000 0.49622 | | C 8 0.75807 0.50000 0.03259 | 21.69663 10.00000 1.21718 | | C 9 0.54305 0.50000 0.08864 | 15.54261 10.00000 3.31074 | | C 10 0.71618 0.50000 0.08902 | 20.49759 10.00000 3.32503 | | C 11 0.62935 0.50000 0.08879 | 18.01258 10.00000 3.31618 | | C 12 0.37075 0.50000 0.01387 | 10.61117 10.00000 0.51801 | | C 13 0.71006 0.50000 0.56310 | 20.32247 10.00000 21.03178 | | C 14 0.62545 0.50000 0.45910 | 17.90092 10.00000 17.14731 | | C 15 0.54278 0.50000 0.56401 | 15.53477 10.00000 21.06584 | | C 16 0.62683 0.50000 0.56648 | 17.94031 10.00000 21.15785 | | C 17 0.66931 0.50000 0.51047 | 19.15617 10.00000 19.06609 | | C 18 0.58387 0.50000 0.51099 | 16.71097 10.00000 19.08565 | | C 19 0.67208 0.50000 0.14534 | 19.23565 10.00000 5.42861 | | C 20 0.54237 0.50000 0.20165 | 15.52310 10.00000 7.53152 | | C 21 0.58571 0.50000 0.14490 | 16.76347 10.00000 5.41205 | | C 22 0.71259 0.50000 0.20313 | 20.39482 10.00000 7.58704 | | C 23 0.58060 0.50000 0.40196 | 16.61729 10.00000 15.01313 | | C 24 0.70665 0.50000 0.24119 | 20.22491 10.00000 9.00858 | | C 25 0.62899 0.50000 0.12642 | 18.00211 10.00000 4.72193 | | C 26 0.75283 0.50000 0.29679 | 21.54657 10.00000 11.08514 | | C 27 0.67018 0.50000 0.40281 | 19.18106 10.00000 15.04500 | | C 28 0.54427 0.50000 0.23964 | 15.57742 10.00000 8.95054 | | C 29 0.75066 0.50000 0.40757 | 21.48465 10.00000 15.22274 | | C 30 0.62592 0.50000 0.23874 | 17.91444 10.00000 8.91711 | | C 31 0.54242 0.50000 0.34849 | 15.52441 10.00000 13.01618 | | C 32 0.67090 0.50000 0.18307 | 19.20178 10.00000 6.83783 | | C 33 0.71330 0.50000 0.35121 | 20.41521 10.00000 13.11778 | | C 34 0.58502 0.50000 0.18265 | 16.74388 10.00000 6.82212 | | C 35 0.62746 0.50000 0.20116 | 17.95851 10.00000 7.51328 | | C 36 0.45706 0.50000 0.12632 | 13.08134 10.00000 4.71795 | | C 37 0.71565 0.50000 0.12738 | 20.48250 10.00000 4.75782 | | C 38 0.75706 0.50000 0.14805 | 21.66773 10.00000 5.52961 | | C 39 0.75585 0.50000 0.18484 | 21.63300 10.00000 6.90394 | | C 40 0.67292 0.50000 0.80551 | 19.25943 10.00000 30.08568 | | C 41 0.58606 0.50000 0.80556 | 16.77364 10.00000 30.08768 | | C 42 0.58620 0.50000 0.84342 | 16.77766 10.00000 31.50189 | | C 43 0.67301 0.50000 0.84348 | 19.26216 10.00000 31.50412 | | C 44 0.75828 0.50000 0.84271 | 21.70257 10.00000 31.47537 | | C 45 0.54298 0.50000 0.78694 | 15.54054 10.00000 29.39225 | | C 46 0.71592 0.50000 0.78659 | 20.49032 10.00000 29.37902 | | C 47 0.75807 0.50000 0.80589 | 21.69663 10.00000 30.09998 | | C 48 0.54305 0.50000 0.86194 | 15.54261 10.00000 32.19354 | | C 49 0.71618 0.50000 0.86232 | 20.49759 10.00000 32.20783 | | C 50 0.58060 0.50000 0.72582 | 16.61729 10.00000 27.10953 | | C 51 0.75283 0.50000 0.62066 | 21.54657 10.00000 23.18154 | | C 52 0.67018 0.50000 0.72668 | 19.18106 10.00000 27.14140 | | C 53 0.75066 0.50000 0.73144 | 21.48465 10.00000 27.31914 | | C 54 0.54242 0.50000 0.67236 | 15.52441 10.00000 25.11258 | | C 55 0.71330 0.50000 0.67508 | 20.41521 10.00000 25.21418 | | C 56 0.62935 0.50000 0.86209 | 18.01258 10.00000 32.19898 | | C 57 0.37075 0.50000 0.78717 | 10.61117 10.00000 29.40081 | | C 58 0.67208 0.50000 0.91865 | 19.23565 10.00000 34.31141 | | C 59 0.54412 0.50000 0.97495 | 15.57310 10.00000 36.41432 | | C 60 0.58571 0.50000 0.91820 | 16.76347 10.00000 34.29485 | | C 61 0.71608 0.50000 0.97643 | 20.49482 10.00000 36.46984 | | C 62 0.62899 0.50000 0.89973 | 18.00211 10.00000 33.60473 | | C 63 0.67090 0.50000 0.95638 | 19.20178 10.00000 35.72063 | | C 64 0.58502 0.50000 0.95596 | 16.74388 10.00000 35.70492 | | C 65 0.63096 0.50000 0.97446 | 18.05851 10.00000 36.39608 | | C 66 0.45706 0.50000 0.89962 | 13.08134 10.00000 33.60075 | | C 67 0.71565 0.50000 0.90069 | 20.48250 10.00000 33.64062 | | C 68 0.75706 0.50000 0.92135 | 21.66773 10.00000 34.41241 | | C 69 0.75759 0.50000 0.95815 | 21.68300 10.00000 35.78673 | | C 70 -0.67292 -0.50000 0.03221 | -19.25943 -10.00000 1.20289 | | C 71 -0.58606 -0.50000 0.03226 | -16.77364 -10.00000 1.20488 | | C 72 -0.58620 -0.50000 0.07012 | -16.77766 -10.00000 2.61909 | | C 73 -0.67301 -0.50000 0.07018 | -19.26216 -10.00000 2.62132 | | C 74 -0.75828 -0.50000 0.06941 | -21.70257 -10.00000 2.59257 | | C 75 -0.54298 -0.50000 0.01364 | -15.54054 -10.00000 0.50945 | | C 76 -0.71592 -0.50000 0.01329 | -20.49032 -10.00000 0.49622 | | C 77 -0.75807 -0.50000 0.03259 | -21.69663 -10.00000 1.21718 | | C 78 -0.54305 -0.50000 0.08864 | -15.54261 -10.00000 3.31074 | | C 79 -0.71618 -0.50000 0.08902 | -20.49759 -10.00000 3.32503 | | C 80 -0.62935 -0.50000 0.08879 | -18.01258 -10.00000 3.31618 | | C 81 -0.37075 -0.50000 0.01387 | -10.61117 -10.00000 0.51801 | | C 82 -0.71006 -0.50000 0.56310 | -20.32247 -10.00000 21.03178 | | C 83 -0.62545 -0.50000 0.45910 | -17.90092 -10.00000 17.14731 | | C 84 -0.54278 -0.50000 0.56401 | -15.53477 -10.00000 21.06584 | | C 85 -0.62683 -0.50000 0.56648 | -17.94031 -10.00000 21.15785 | | C 86 -0.66931 -0.50000 0.51047 | -19.15617 -10.00000 19.06609 | | C 87 -0.58387 -0.50000 0.51099 | -16.71097 -10.00000 19.08565 | | C 88 -0.67208 -0.50000 0.14534 | -19.23565 -10.00000 5.42861 | | C 89 -0.54237 -0.50000 0.20165 | -15.52310 -10.00000 7.53152 | | C 90 -0.58571 -0.50000 0.14490 | -16.76347 -10.00000 5.41205 | | C 91 -0.71259 -0.50000 0.20313 | -20.39482 -10.00000 7.58704 | | C 92 -0.58060 -0.50000 0.40196 | -16.61729 -10.00000 15.01313 | | C 93 -0.70665 -0.50000 0.24119 | -20.22491 -10.00000 9.00858 | | C 94 -0.62899 -0.50000 0.12642 | -18.00211 -10.00000 4.72193 | | C 95 -0.75283 -0.50000 0.29679 | -21.54657 -10.00000 11.08514 | | C 96 -0.67018 -0.50000 0.40281 | -19.18106 -10.00000 15.04500 | | C 97 -0.54427 -0.50000 0.23964 | -15.57742 -10.00000 8.95054 | | C 98 -0.75066 -0.50000 0.40757 | -21.48465 -10.00000 15.22274 | | C 99 -0.62592 -0.50000 0.23874 | -17.91444 -10.00000 8.91711 | | C 100 -0.54242 -0.50000 0.34849 | -15.52441 -10.00000 13.01618 | | C 101 -0.67090 -0.50000 0.18307 | -19.20178 -10.00000 6.83783 | | C 102 -0.71330 -0.50000 0.35121 | -20.41521 -10.00000 13.11778 | | C 103 -0.58502 -0.50000 0.18265 | -16.74388 -10.00000 6.82212 | | C 104 -0.62746 -0.50000 0.20116 | -17.95851 -10.00000 7.51328 | | C 105 -0.45706 -0.50000 0.12632 | -13.08134 -10.00000 4.71795 | | C 106 -0.71565 -0.50000 0.12738 | -20.48250 -10.00000 4.75782 | | C 107 -0.75706 -0.50000 0.14805 | -21.66773 -10.00000 5.52961 | | C 108 -0.75585 -0.50000 0.18484 | -21.63300 -10.00000 6.90394 | | C 109 -0.67292 -0.50000 0.80551 | -19.25943 -10.00000 30.08568 | | C 110 -0.58606 -0.50000 0.80556 | -16.77364 -10.00000 30.08768 | | C 111 -0.58620 -0.50000 0.84342 | -16.77766 -10.00000 31.50189 | | C 112 -0.67301 -0.50000 0.84348 | -19.26216 -10.00000 31.50412 | | C 113 -0.75828 -0.50000 0.84271 | -21.70257 -10.00000 31.47537 | | C 114 -0.54298 -0.50000 0.78694 | -15.54054 -10.00000 29.39225 | | C 115 -0.71592 -0.50000 0.78659 | -20.49032 -10.00000 29.37902 | | C 116 -0.75807 -0.50000 0.80589 | -21.69663 -10.00000 30.09998 | | C 117 -0.54305 -0.50000 0.86194 | -15.54261 -10.00000 32.19354 | | C 118 -0.71618 -0.50000 0.86232 | -20.49759 -10.00000 32.20783 | | C 119 -0.58060 -0.50000 0.72582 | -16.61729 -10.00000 27.10953 | | C 120 -0.75283 -0.50000 0.62066 | -21.54657 -10.00000 23.18154 | | C 121 -0.67018 -0.50000 0.72668 | -19.18106 -10.00000 27.14140 | | C 122 -0.75066 -0.50000 0.73144 | -21.48465 -10.00000 27.31914 | | C 123 -0.54242 -0.50000 0.67236 | -15.52441 -10.00000 25.11258 | | C 124 -0.71330 -0.50000 0.67508 | -20.41521 -10.00000 25.21418 | | C 125 -0.62935 -0.50000 0.86209 | -18.01258 -10.00000 32.19898 | | C 126 -0.37075 -0.50000 0.78717 | -10.61117 -10.00000 29.40081 | | C 127 -0.67208 -0.50000 0.91865 | -19.23565 -10.00000 34.31141 | | C 128 -0.54412 -0.50000 0.97495 | -15.57310 -10.00000 36.41432 | | C 129 -0.58571 -0.50000 0.91820 | -16.76347 -10.00000 34.29485 | | C 130 -0.71608 -0.50000 0.97643 | -20.49482 -10.00000 36.46984 | | C 131 -0.62899 -0.50000 0.89973 | -18.00211 -10.00000 33.60473 | | C 132 -0.67090 -0.50000 0.95638 | -19.20178 -10.00000 35.72063 | | C 133 -0.58502 -0.50000 0.95596 | -16.74388 -10.00000 35.70492 | | C 134 -0.63096 -0.50000 0.97446 | -18.05851 -10.00000 36.39608 | | C 135 -0.45706 -0.50000 0.89962 | -13.08134 -10.00000 33.60075 | | C 136 -0.71565 -0.50000 0.90069 | -20.48250 -10.00000 33.64062 | | C 137 -0.75706 -0.50000 0.92135 | -21.66773 -10.00000 34.41241 | | C 138 -0.75759 -0.50000 0.95815 | -21.68300 -10.00000 35.78673 | | C 139 0.50000 0.50000 0.06999 | 14.31043 10.00000 2.61423 | | C 140 0.50000 0.50000 0.03225 | 14.31043 10.00000 1.20458 | | C 141 0.50000 0.50000 0.29695 | 14.31043 10.00000 11.09112 | | C 142 0.50000 0.50000 0.40432 | 14.31043 10.00000 15.10131 | | C 143 0.50000 0.50000 0.14513 | 14.31043 10.00000 5.42079 | | C 144 0.50000 0.50000 0.18271 | 14.31043 10.00000 6.82435 | | C 145 0.50000 0.50000 0.84329 | 14.31043 10.00000 31.49703 | | C 146 0.50000 0.50000 0.80555 | 14.31043 10.00000 30.08738 | | C 147 0.50000 0.50000 0.62082 | 14.31043 10.00000 23.18752 | | C 148 0.50000 0.50000 0.72819 | 14.31043 10.00000 27.19771 | | C 149 0.50000 0.50000 0.91844 | 14.31043 10.00000 34.30359 | | C 150 0.50000 0.50000 0.95601 | 14.31043 10.00000 35.70715 | | N 1 0.54108 0.50000 0.42131 | 15.48626 10.00000 15.73584 | | N 2 0.66850 0.50000 0.58372 | 19.13305 10.00000 21.80198 | | N 3 0.66694 0.50000 0.47591 | 19.08847 10.00000 17.77511 | | N 4 0.54393 0.50000 0.52897 | 15.56762 10.00000 19.75685 | | N 5 0.58457 0.50000 0.47606 | 16.73087 10.00000 17.78066 | | N 6 0.71058 0.50000 0.52764 | 20.33731 10.00000 19.70737 | | N 7 0.71052 0.50000 0.42322 | 20.33577 10.00000 15.80722 | | N 8 0.58476 0.50000 0.58429 | 16.73633 10.00000 21.82330 | | N 9 0.62690 0.50000 0.53025 | 17.94238 10.00000 19.80502 | | N 10 0.62584 0.50000 0.42102 | 17.91213 10.00000 15.72520 | | N 11 0.75062 0.50000 0.58107 | 21.48328 10.00000 21.70308 | | N 12 0.66595 0.50000 0.25818 | 19.05998 10.00000 9.64312 | | N 13 0.54166 0.50000 0.31320 | 15.50279 10.00000 11.69808 | | N 14 0.67191 0.50000 0.36731 | 19.23059 10.00000 13.71894 | | N 15 0.71498 0.50000 0.31596 | 20.46321 10.00000 11.80107 | | N 16 0.58300 0.50000 0.36640 | 16.68585 10.00000 13.68520 | | N 17 0.58465 0.50000 0.25673 | 16.73321 10.00000 9.58884 | | N 18 0.75521 0.50000 0.37131 | 21.61487 10.00000 13.86829 | | N 19 0.74826 0.50000 0.26058 | 21.41591 10.00000 9.73268 | | N 20 0.54108 0.50000 0.74517 | 15.48626 10.00000 27.83224 | | N 21 0.71052 0.50000 0.74708 | 20.33577 10.00000 27.90362 | | N 22 0.62584 0.50000 0.74489 | 17.91213 10.00000 27.82160 | | N 23 0.54166 0.50000 0.63707 | 15.50279 10.00000 23.79448 | | N 24 0.67191 0.50000 0.69117 | 19.23059 10.00000 25.81534 | | N 25 0.71498 0.50000 0.63983 | 20.46321 10.00000 23.89747 | | N 26 0.58300 0.50000 0.69027 | 16.68585 10.00000 25.78160 | | N 27 0.75521 0.50000 0.69517 | 21.61487 10.00000 25.96469 | | N 28 -0.54108 -0.50000 0.42131 | -15.48626 -10.00000 15.73584 | | N 29 -0.66850 -0.50000 0.58372 | -19.13305 -10.00000 21.80198 | | N 30 -0.66694 -0.50000 0.47591 | -19.08847 -10.00000 17.77511 | | N 31 -0.54393 -0.50000 0.52897 | -15.56762 -10.00000 19.75685 | | N 32 -0.58457 -0.50000 0.47606 | -16.73087 -10.00000 17.78066 | | N 33 -0.71058 -0.50000 0.52764 | -20.33731 -10.00000 19.70737 | | N 34 -0.71052 -0.50000 0.42322 | -20.33577 -10.00000 15.80722 | | N 35 -0.58476 -0.50000 0.58429 | -16.73633 -10.00000 21.82330 | | N 36 -0.62690 -0.50000 0.53025 | -17.94238 -10.00000 19.80502 | | N 37 -0.62584 -0.50000 0.42102 | -17.91213 -10.00000 15.72520 | | N 38 -0.75062 -0.50000 0.58107 | -21.48328 -10.00000 21.70308 | | N 39 -0.66595 -0.50000 0.25818 | -19.05998 -10.00000 9.64312 | | N 40 -0.54166 -0.50000 0.31320 | -15.50279 -10.00000 11.69808 | | N 41 -0.67191 -0.50000 0.36731 | -19.23059 -10.00000 13.71894 | | N 42 -0.71498 -0.50000 0.31596 | -20.46321 -10.00000 11.80107 | | N 43 -0.58300 -0.50000 0.36640 | -16.68585 -10.00000 13.68520 | | N 44 -0.58465 -0.50000 0.25673 | -16.73321 -10.00000 9.58884 | | N 45 -0.75521 -0.50000 0.37131 | -21.61487 -10.00000 13.86829 | | N 46 -0.74826 -0.50000 0.26058 | -21.41591 -10.00000 9.73268 | | N 47 -0.54108 -0.50000 0.74517 | -15.48626 -10.00000 27.83224 | | N 48 -0.71052 -0.50000 0.74708 | -20.33577 -10.00000 27.90362 | | N 49 -0.62584 -0.50000 0.74489 | -17.91213 -10.00000 27.82160 | | N 50 -0.54166 -0.50000 0.63707 | -15.50279 -10.00000 23.79448 | | N 51 -0.67191 -0.50000 0.69117 | -19.23059 -10.00000 25.81534 | | N 52 -0.71498 -0.50000 0.63983 | -20.46321 -10.00000 23.89747 | | N 53 -0.58300 -0.50000 0.69027 | -16.68585 -10.00000 25.78160 | | N 54 -0.75521 -0.50000 0.69517 | -21.61487 -10.00000 25.96469 | | N 55 0.50000 0.50000 0.58236 | 14.31043 10.00000 21.75109 | | N 56 0.50000 0.50000 0.36717 | 14.31043 10.00000 13.71394 | | N 57 0.50000 0.50000 0.25915 | 14.31043 10.00000 9.67918 | | N 58 0.50000 0.50000 0.69104 | 14.31043 10.00000 25.81034 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 1 x 1 x 1 Total points = 1 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 461 | | Number of input Bloch states : 554 | | Output verbosity (1=low, 5=high) : 1 | | Timing Level (1=low, 5=high) : 1 | | Optimisation (0=memory, 3=speed) : 3 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : F | | Using Gamma-only branch of algorithms : T | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 100 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-06 | | Convergence window : 20 | | Iterations between writing output : 1 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : F | | Write on-site energies <0n|H|0n> to file : F | | Use guiding centre to control phases : F | | Use phases for initial projections : F | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 200 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-10 | | Convergence window : 3 | *----------------------------------------------------------------------------* *------------------------------- TRANSPORT ----------------------------------* | Transport mode : lcr | | Hamiltonian from external files : F | | System extended in : z | | Centre of the unit cell to which WF are translated (fract. coords): | | 0.500000, 0.500000, 0.500000 | | Fermi energy (eV) : 0.000 | *----------------------------------------------------------------------------* Time to read parameters 0.016 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.168225 2 | | 2 0.219532 2 | | 3 0.276575 4 | | 4 0.314159 2 | | 5 0.336449 2 | | 6 0.356364 4 | | 7 0.383263 4 | | 8 0.401736 4 | | 9 0.418557 8 | | 10 0.439063 2 | | 11 0.460319 4 | | 12 0.470187 4 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | The following shells are used: 1, 2, 4 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 2 | | 2 2 | | 4 2 | +----------------------------------------------------------------------------+ | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.168225 17.668166 | | 2 0.000000 0.000000 -0.168225 17.668166 | | 3 0.219532 0.000000 0.000000 10.374709 | | 4 -0.219532 0.000000 0.000000 10.374709 | | 5 0.000000 0.314159 0.000000 5.066059 | | 6 0.000000 -0.314159 0.000000 5.066059 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.000000 0.168225 | | 2 0.219532 0.000000 0.000000 | | 3 0.000000 0.314159 0.000000 | +----------------------------------------------------------------------------+ +----------------------------------------------------------------------------+ | Gamma-point: number of the b-vectors is reduced by half | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.168225 35.336333 | | 2 0.219532 0.000000 0.000000 20.749417 | | 3 0.000000 0.314159 0.000000 10.132118 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 49.15 Mb | | Wannierise: 65.82 Mb | | plot_wannier: 65.82 Mb | *----------------------------------------------------------------------------* Reading restart information from file Gr_CNAC_Gr.chk : written on 16May2017 at 14:50:55 ... done Restarting Wannier90 from transport routines ... *---------------------------------------------------------------------------* | TRANSPORT | *---------------------------------------------------------------------------* Calculation of Quantum Conductance and DoS: lead-conductor-lead mode Translated centres translation centre in fractional coordinate: 0.500000 0.500000 0.500000 WF centre 1 ( 13.044159, 9.996161, 25.132759 ) WF centre 2 ( 8.743826, 10.003360, 28.073156 ) WF centre 3 ( 8.333963, 10.270369, 20.169384 ) WF centre 4 ( 11.999645, 10.276792, 14.194827 ) WF centre 5 ( 13.160077, 9.999809, 16.027225 ) WF centre 6 ( 16.701959, 10.353912, 6.387238 ) WF centre 7 ( 22.230613, 10.000041, 11.315282 ) WF centre 8 ( 10.689458, 10.000454, 19.811732 ) WF centre 9 ( 21.161025, 9.685993, 5.212481 ) WF centre 10 ( 16.183001, 9.728870, 9.194902 ) WF centre 11 ( 13.011548, 10.289544, 20.331230 ) WF centre 12 ( 17.492875, 9.828687, 8.740867 ) WF centre 13 ( 8.117872, 10.004954, 36.201551 ) WF centre 14 ( 4.754591, 10.001256, 28.958016 ) WF centre 15 ( 8.300932, 10.000764, 27.908382 ) WF centre 16 ( 19.232962, 9.723499, 14.419729 ) WF centre 17 ( 5.103745, 10.001768, 9.211211 ) WF centre 18 ( 10.869972, 10.326274, 0.755226 ) WF centre 19 ( 20.287482, 9.728888, 20.167557 ) WF centre 20 ( 9.504259, 10.000299, 22.113954 ) WF centre 21 ( 7.438987, 10.310449, 29.784800 ) WF centre 22 ( 21.315179, 10.257677, 25.759476 ) WF centre 23 ( 7.799388, 9.999863, 27.620101 ) WF centre 24 ( 19.883124, 9.981667, 28.062382 ) WF centre 25 ( 15.007745, 9.720130, 2.925082 ) WF centre 26 ( 16.258741, 10.332552, 36.362779 ) WF centre 27 ( 6.332595, 10.023308, 5.187343 ) WF centre 28 ( 20.179684, 9.976763, 32.563756 ) WF centre 29 ( 4.351359, 10.010020, 34.994789 ) WF centre 30 ( 9.354838, 10.000310, 26.420040 ) WF centre 31 ( 13.804678, 10.001821, 25.535104 ) WF centre 32 ( 15.340488, 10.000562, 19.570543 ) WF centre 33 ( 18.065806, 10.261619, 31.810611 ) WF centre 34 ( 9.644009, 10.303672, 31.637805 ) WF centre 35 ( 6.932352, 9.954763, 1.908123 ) WF centre 36 ( 7.462039, 9.718704, 5.240420 ) WF centre 37 ( 18.583207, 9.718130, 17.543841 ) WF centre 38 ( 19.818814, 10.086245, 31.914946 ) WF centre 39 ( 6.390257, 9.999082, 11.315300 ) WF centre 40 ( 14.310813, 9.979859, 10.274763 ) WF centre 41 ( 22.300473, 9.999499, 29.752058 ) WF centre 42 ( 19.048519, 10.002380, 9.953985 ) WF centre 43 ( 22.059706, 9.999452, 27.705151 ) WF centre 44 ( 7.065841, 10.000142, 26.557417 ) WF centre 45 ( 7.168390, 10.003296, 15.134534 ) WF centre 46 ( 13.585614, 9.723938, 11.505376 ) WF centre 47 ( 17.951722, 10.220556, 8.154149 ) WF centre 48 ( 11.833401, 9.999345, 18.360541 ) WF centre 49 ( 17.794916, 10.042761, 29.695817 ) WF centre 50 ( 7.305419, 10.257754, 25.759552 ) WF centre 51 ( 18.598306, 9.991426, 29.748002 ) WF centre 52 ( 23.301358, 14.090403, 13.251279 ) WF centre 53 ( 9.695258, 10.339612, 6.663192 ) WF centre 54 ( 19.403643, 10.255100, 9.367440 ) WF centre 55 ( 6.733629, 10.000406, 9.441715 ) WF centre 56 ( 12.891872, 10.071612, 4.874154 ) WF centre 57 ( 20.221874, 9.691810, 7.934049 ) WF centre 58 ( 8.845414, 10.307968, 3.118257 ) WF centre 59 ( 8.948274, 9.686763, 29.804014 ) WF centre 60 ( 20.312992, 10.242357, 8.181184 ) WF centre 61 ( 7.109180, 9.997447, 23.320186 ) WF centre 62 ( 12.906028, 9.749214, 33.607411 ) WF centre 63 ( 21.498026, 10.012565, 22.315250 ) WF centre 64 ( 16.614480, 9.719230, 26.332122 ) WF centre 65 ( 6.524626, 9.999187, 15.599530 ) WF centre 66 ( 9.320261, 9.637853, 1.384593 ) WF centre 67 ( 9.442492, 9.999795, 27.028866 ) WF centre 68 ( 7.112458, 9.999363, 27.304793 ) WF centre 69 ( 10.915899, 9.813925, 7.456000 ) WF centre 70 ( 15.571668, 10.273412, 7.492746 ) WF centre 71 ( 21.199361, 10.310127, 34.120686 ) WF centre 72 ( 5.059234, 9.985760, 13.362206 ) WF centre 73 ( 21.555066, 9.999819, 26.557382 ) WF centre 74 ( 7.089252, 9.909552, 31.412708 ) WF centre 75 ( 7.504941, 10.057396, 31.901142 ) WF centre 76 ( 22.250325, 10.002573, 7.266382 ) WF centre 77 ( 5.443440, 5.834058, 13.104946 ) WF centre 78 ( 21.452249, 10.004237, 15.135210 ) WF centre 79 ( 7.520694, 9.740196, 9.542435 ) WF centre 80 ( 12.805171, 9.737039, 27.613958 ) WF centre 81 ( 19.788376, 10.001011, 19.464936 ) WF centre 82 ( 12.458532, 10.237288, 9.213753 ) WF centre 83 ( 9.623628, 9.999886, 13.551048 ) WF centre 84 ( 8.291901, 9.730959, 11.785369 ) WF centre 85 ( 8.249194, 9.999226, 16.106907 ) WF centre 86 ( 15.029155, 10.038049, 32.041809 ) WF centre 87 ( 19.103682, 9.992875, 18.973044 ) WF centre 88 ( 8.886725, 10.284215, 29.790340 ) WF centre 89 ( 10.896303, 9.646558, 0.215786 ) WF centre 90 ( 16.832509, 10.004242, 18.087038 ) WF centre 91 ( 19.271963, 10.001092, 30.790996 ) WF centre 92 ( 11.433320, 10.001684, 21.517534 ) WF centre 93 ( 14.773603, 10.338078, 2.938920 ) WF centre 94 ( 15.895213, 9.721230, 15.428829 ) WF centre 95 ( 21.148697, 10.307379, 5.194202 ) WF centre 96 ( 11.998954, 9.723369, 14.194509 ) WF centre 97 ( 22.095624, 9.989000, 13.633455 ) WF centre 98 ( 13.028178, 9.712128, 20.306072 ) WF centre 99 ( 19.828688, 10.281845, 13.481009 ) WF centre 100 ( 14.322505, 10.057091, 9.667940 ) WF centre 101 ( 10.048642, 10.005628, 4.991281 ) WF centre 102 ( 8.746490, 9.942653, 31.746288 ) WF centre 103 ( 9.523756, 9.999931, 18.985825 ) WF centre 104 ( 16.930462, 10.001279, 25.648750 ) WF centre 105 ( 14.310494, 10.001247, 26.425793 ) WF centre 106 ( 15.770347, 10.000622, 11.576201 ) WF centre 107 ( 9.260519, 9.999945, 17.656436 ) WF centre 108 ( 12.808344, 10.264769, 27.618529 ) WF centre 109 ( 9.570066, 10.000051, 18.351667 ) WF centre 110 ( 12.524859, 9.693732, 0.838682 ) WF centre 111 ( 12.478874, 10.001453, 25.532760 ) WF centre 112 ( 19.130064, 10.234469, 1.220250 ) WF centre 113 ( 15.832402, 9.887720, 33.736765 ) WF centre 114 ( 11.764091, 9.744838, 31.256170 ) WF centre 115 ( 12.726989, 9.721701, 15.429819 ) WF centre 116 ( 10.174044, 9.999839, 15.433028 ) WF centre 117 ( 16.612671, 10.279262, 26.334019 ) WF centre 118 ( 19.802736, 9.705660, 3.006373 ) WF centre 119 ( 7.947592, 10.276658, 5.168434 ) WF centre 120 ( 0.072760, 6.600474, 8.853449 ) WF centre 121 ( 8.832501, 10.000086, 19.464929 ) WF centre 122 ( 11.217783, 10.014930, 36.039891 ) WF centre 123 ( 16.110885, 10.005381, 19.520885 ) WF centre 124 ( 15.566060, 9.705017, 20.319475 ) WF centre 125 ( 21.680159, 9.979382, 30.769678 ) WF centre 126 ( 16.931689, 10.000165, 13.513775 ) WF centre 127 ( 23.173050, 5.861362, 13.043021 ) WF centre 128 ( 8.812432, 10.022418, 7.205230 ) WF centre 129 ( 4.407609, 9.994796, 4.147380 ) WF centre 130 ( 20.371682, 9.999049, 16.106912 ) WF centre 131 ( 7.106834, 9.972668, 6.802835 ) WF centre 132 ( 21.571869, 9.991373, 14.444221 ) WF centre 133 ( 19.057002, 9.797731, 31.550462 ) WF centre 134 ( 15.442587, 9.997757, 24.385740 ) WF centre 135 ( 16.775112, 10.361999, 30.870454 ) WF centre 136 ( 17.883711, 9.993377, 15.741834 ) WF centre 137 ( 23.520018, 9.997706, 25.069207 ) WF centre 138 ( 13.077974, 10.288129, 7.893235 ) WF centre 139 ( 10.024495, 9.717658, 17.557407 ) WF centre 140 ( 18.618412, 10.000599, 21.465421 ) WF centre 141 ( 14.299561, 10.074280, 22.288707 ) WF centre 142 ( 19.635136, 10.219119, 7.115258 ) WF centre 143 ( 16.778311, 10.266633, 2.012089 ) WF centre 144 ( 20.977971, 10.000926, 23.626829 ) WF centre 145 ( 20.472864, 9.721530, 24.375348 ) WF centre 146 ( 17.944484, 10.007010, 28.462482 ) WF centre 147 ( 15.034455, 10.276870, 11.509440 ) WF centre 148 ( 15.815606, 9.736206, 27.613549 ) WF centre 149 ( 20.537448, 9.999522, 12.376782 ) WF centre 150 ( 18.594950, 10.285369, 17.553860 ) WF centre 151 ( 21.507613, 10.001442, 27.305675 ) WF centre 152 ( 12.007209, 10.280624, 26.337278 ) WF centre 153 ( 5.263687, 14.075295, 13.385066 ) WF centre 154 ( 22.302559, 9.999977, 34.080088 ) WF centre 155 ( 7.048931, 9.992991, 14.444216 ) WF centre 156 ( 19.748644, 9.695502, 29.806543 ) WF centre 157 ( 19.117617, 9.831459, 34.228605 ) WF centre 158 ( 17.307080, 9.645198, 31.824958 ) WF centre 159 ( 8.292232, 10.268911, 11.784862 ) WF centre 160 ( 18.842966, 9.682394, 35.761715 ) WF centre 161 ( 10.670492, 9.994435, 21.136206 ) WF centre 162 ( 12.514731, 9.994390, 19.518060 ) WF centre 163 ( 14.308058, 10.018484, 15.076772 ) WF centre 164 ( 16.284509, 9.681961, 36.103753 ) WF centre 165 ( 9.646812, 10.000052, 25.704697 ) WF centre 166 ( 7.161351, 9.999457, 10.306772 ) WF centre 167 ( 10.928175, 10.291148, 4.658480 ) WF centre 168 ( 7.147691, 10.144304, 2.564336 ) WF centre 169 ( 19.659375, 10.278937, 25.627814 ) WF centre 170 ( 9.988748, 10.343763, 36.045821 ) WF centre 171 ( 15.763625, 10.002932, 23.692751 ) WF centre 172 ( 11.634933, 10.176810, 30.590316 ) WF centre 173 ( 12.726768, 10.279158, 15.429242 ) WF centre 174 ( 10.951150, 9.644804, 33.875448 ) WF centre 175 ( 6.330735, 9.998607, 36.141580 ) WF centre 176 ( 21.510892, 9.997200, 23.320584 ) WF centre 177 ( 16.194408, 10.290948, 9.200392 ) WF centre 178 ( 12.410809, 10.050339, 29.656236 ) WF centre 179 ( 13.097071, 10.016025, 13.027567 ) WF centre 180 ( 7.360472, 9.755989, 13.646740 ) WF centre 181 ( 21.224438, 9.704719, 2.837145 ) WF centre 182 ( 14.992821, 9.999971, 15.399724 ) WF centre 183 ( 24.236827, 9.991895, 4.143719 ) WF centre 184 ( 17.312456, 9.632204, 2.930928 ) WF centre 185 ( 15.794156, 9.894325, 3.871840 ) WF centre 186 ( 9.217730, 9.910769, 5.039863 ) WF centre 187 ( 8.083054, 9.999967, 12.376552 ) WF centre 188 ( 19.116666, 10.000563, 22.113904 ) WF centre 189 ( 5.101191, 10.000374, 25.070415 ) WF centre 190 ( 20.005394, 10.260910, 15.529310 ) WF centre 191 ( 7.521792, 10.259315, 9.543098 ) WF centre 192 ( 11.689427, 10.000603, 13.513688 ) WF centre 193 ( 15.502289, 9.993154, 28.442181 ) WF centre 194 ( 21.088014, 10.260062, 9.534729 ) WF centre 195 ( 14.837450, 9.975114, 9.360749 ) WF centre 196 ( 7.642917, 10.000808, 23.626829 ) WF centre 197 ( 21.198303, 9.692306, 29.803866 ) WF centre 198 ( 16.142041, 9.999566, 25.532722 ) WF centre 199 ( 13.126188, 9.734508, 36.999475 ) WF centre 200 ( 21.095779, 9.735607, 9.534336 ) WF centre 201 ( 7.412570, 10.312761, 0.887297 ) WF centre 202 ( 11.448745, 10.273864, 17.591147 ) WF centre 203 ( 19.233329, 10.276793, 14.420203 ) WF centre 204 ( 22.289246, 10.002714, 36.129273 ) WF centre 205 ( 8.592622, 10.167509, 0.559289 ) WF centre 206 ( 23.370965, 10.041099, 26.393731 ) WF centre 207 ( 22.093987, 10.000224, 25.738616 ) WF centre 208 ( 22.096226, 9.998999, 15.599527 ) WF centre 209 ( 21.202276, 9.689718, 34.159317 ) WF centre 210 ( 21.228328, 10.302526, 2.826981 ) WF centre 211 ( 12.517928, 9.707893, 9.076835 ) WF centre 212 ( 12.382198, 10.336471, 0.846160 ) WF centre 213 ( 20.976892, 10.046845, 21.427011 ) WF centre 214 ( 19.395277, 9.744912, 9.367942 ) WF centre 215 ( 15.461977, 9.999274, 16.028956 ) WF centre 216 ( 21.252243, 9.759508, 13.641830 ) WF centre 217 ( 8.328839, 9.693143, 8.018888 ) WF centre 218 ( 8.147906, 10.278332, 24.374568 ) WF centre 219 ( 21.459308, 9.999626, 10.306880 ) WF centre 220 ( 22.301700, 10.001981, 5.205293 ) WF centre 221 ( 14.310116, 9.996368, 25.791985 ) WF centre 222 ( 9.387997, 9.723539, 14.419726 ) WF centre 223 ( 16.137775, 9.990341, 13.438889 ) WF centre 224 ( 17.941715, 10.064209, 32.869549 ) WF centre 225 ( 19.810498, 10.283526, 2.979302 ) WF centre 226 ( 20.357982, 10.312038, 37.281980 ) WF centre 227 ( 14.653163, 10.155127, 5.295130 ) WF centre 228 ( 15.032519, 9.718551, 23.590237 ) WF centre 229 ( 21.162732, 9.733049, 0.847975 ) WF centre 230 ( 10.319008, 9.779399, 3.306430 ) WF centre 231 ( 20.243536, 9.999991, 23.740389 ) WF centre 232 ( 15.451319, 9.988032, 12.288794 ) WF centre 233 ( 22.324135, 9.995614, 0.865899 ) WF centre 234 ( 21.329864, 10.268771, 1.046003 ) WF centre 235 ( 9.071390, 10.276129, 21.471184 ) WF centre 236 ( 6.526909, 10.000133, 25.738683 ) WF centre 237 ( 13.380845, 9.682116, 29.641974 ) WF centre 238 ( 22.230752, 10.000846, 23.411304 ) WF centre 239 ( 7.032900, 10.002036, 11.086372 ) WF centre 240 ( 13.648379, 10.000423, 27.564071 ) WF centre 241 ( 16.043426, 10.365560, 0.592258 ) WF centre 242 ( 16.317790, 9.721380, 21.517271 ) WF centre 243 ( 17.243855, 9.997459, 21.467092 ) WF centre 244 ( 18.597649, 9.844544, 0.794523 ) WF centre 245 ( 7.804266, 9.999335, 15.483247 ) WF centre 246 ( 20.317767, 9.999048, 27.909835 ) WF centre 247 ( 9.151082, 10.348506, 34.319440 ) WF centre 248 ( 11.264670, 9.728424, 9.092392 ) WF centre 249 ( 12.007785, 9.719711, 26.336361 ) WF centre 250 ( 21.642283, 10.012088, 6.216769 ) WF centre 251 ( 16.738001, 9.992927, 9.890339 ) WF centre 252 ( 11.894031, 9.987372, 9.885283 ) WF centre 253 ( 8.793087, 10.281663, 13.481019 ) WF centre 254 ( 8.317364, 10.285928, 8.093406 ) WF centre 255 ( 21.671564, 9.991386, 35.096951 ) WF centre 256 ( 9.443219, 9.681757, 6.299222 ) WF centre 257 ( 11.448952, 9.726256, 17.591170 ) WF centre 258 ( 11.734190, 9.630856, 2.650986 ) WF centre 259 ( 6.283871, 10.007426, 31.816850 ) WF centre 260 ( 6.370722, 10.004348, 7.265507 ) WF centre 261 ( 11.244622, 9.999733, 15.426611 ) WF centre 262 ( 6.525175, 9.990740, 13.633564 ) WF centre 263 ( 8.430582, 9.942389, 32.386100 ) WF centre 264 ( 14.313796, 9.954940, 14.257126 ) WF centre 265 ( 12.158814, 10.000085, 17.666543 ) WF centre 266 ( 7.376334, 9.965527, 35.975471 ) WF centre 267 ( 12.325699, 10.327659, 34.346295 ) WF centre 268 ( 17.365097, 10.067110, 27.538909 ) WF centre 269 ( 18.974066, 10.000076, 25.704650 ) WF centre 270 ( 12.145388, 9.978545, 21.546299 ) WF centre 271 ( 13.587146, 10.277105, 11.506517 ) WF centre 272 ( 6.295183, 9.988548, 2.940352 ) WF centre 273 ( 20.984652, 10.000148, 11.540738 ) WF centre 274 ( 21.017898, 10.014162, 7.267530 ) WF centre 275 ( 17.104952, 9.599997, 5.491441 ) WF centre 276 ( 12.091100, 9.876389, 6.562311 ) WF centre 277 ( 13.780739, 9.973971, 9.356377 ) WF centre 278 ( 21.201340, 10.314952, 29.812680 ) WF centre 279 ( 14.629237, 9.878501, 13.529929 ) WF centre 280 ( 20.287123, 10.269803, 20.168774 ) WF centre 281 ( 21.186032, 9.694615, 36.070664 ) WF centre 282 ( 11.690300, 10.000238, 25.648763 ) WF centre 283 ( 17.150840, 9.759417, 17.605602 ) WF centre 284 ( 0.003868, 0.008335, 1.088996 ) WF centre 285 ( 15.894853, 10.279179, 15.430099 ) WF centre 286 ( 6.297295, 9.982714, 0.863298 ) WF centre 287 ( 8.615522, 10.260782, 15.529265 ) WF centre 288 ( 19.973693, 9.745741, 0.546960 ) WF centre 289 ( 11.977060, 10.006042, 19.169877 ) WF centre 290 ( 15.585455, 10.115813, 4.667074 ) WF centre 291 ( 20.816601, 9.999189, 15.483239 ) WF centre 292 ( 14.391146, 9.850294, 35.891176 ) WF centre 293 ( 15.574062, 10.000474, 25.121013 ) WF centre 294 ( 8.960851, 10.279171, 25.627287 ) WF centre 295 ( 10.177586, 9.993018, 27.528202 ) WF centre 296 ( 21.887254, 10.001770, 9.441849 ) WF centre 297 ( 14.289844, 9.751386, 6.103654 ) WF centre 298 ( 17.232049, 10.084115, 9.244451 ) WF centre 299 ( 0.000713, 10.000209, 24.717210 ) WF centre 300 ( 21.116841, 9.961757, 31.874716 ) WF centre 301 ( 17.403291, 10.317419, 4.941427 ) WF centre 302 ( 17.932097, 9.987165, 19.812590 ) WF centre 303 ( 0.000318, 9.553595, 16.161840 ) WF centre 304 ( 15.580854, 10.284649, 20.283092 ) WF centre 305 ( 10.919457, 9.808929, 29.729225 ) WF centre 306 ( 5.244464, 9.996877, 26.397928 ) WF centre 307 ( 17.907277, 10.005519, 16.326614 ) WF centre 308 ( 19.564478, 9.674509, 5.270825 ) WF centre 309 ( 20.329440, 9.731193, 11.782330 ) WF centre 310 ( 24.267607, 9.991720, 34.990740 ) WF centre 311 ( 10.737527, 10.000626, 15.741534 ) WF centre 312 ( 6.320617, 9.999483, 29.752060 ) WF centre 313 ( 10.196010, 9.705328, 31.786870 ) WF centre 314 ( 12.537253, 10.351839, 3.057394 ) WF centre 315 ( 14.247754, 10.376044, 1.259155 ) WF centre 316 ( 10.167866, 9.999927, 19.506047 ) WF centre 317 ( 9.983536, 9.686798, 35.998360 ) WF centre 318 ( 21.942628, 10.017774, 21.381787 ) WF centre 319 ( 10.719426, 10.380759, 33.456835 ) WF centre 320 ( 7.276101, 10.257357, 13.699707 ) WF centre 321 ( 12.148323, 9.988465, 5.516781 ) WF centre 322 ( 13.266288, 9.690274, 3.541453 ) WF centre 323 ( 14.310137, 9.998801, 27.186349 ) WF centre 324 ( 19.633910, 10.305988, 5.092413 ) WF centre 325 ( 0.084484, 13.580708, 8.764648 ) WF centre 326 ( 12.848663, 10.001549, 11.579025 ) WF centre 327 ( 7.631387, 9.654606, 0.824262 ) WF centre 328 ( 17.504291, 10.048005, 33.869457 ) WF centre 329 ( 19.050698, 10.004188, 18.351839 ) WF centre 330 ( 19.360255, 9.997590, 17.655915 ) WF centre 331 ( 7.122857, 10.012023, 22.315317 ) WF centre 332 ( 7.215026, 9.926769, 21.655965 ) WF centre 333 ( 7.404282, 9.707180, 34.158600 ) WF centre 334 ( 15.814236, 10.264635, 27.616392 ) WF centre 335 ( 10.003134, 10.000883, 21.464586 ) WF centre 336 ( 14.283868, 9.684896, 34.091183 ) WF centre 337 ( 15.035504, 10.275426, 23.601434 ) WF centre 338 ( 13.181193, 9.994717, 12.292549 ) WF centre 339 ( 6.316587, 9.997303, 34.082749 ) WF centre 340 ( 17.940565, 10.005308, 20.372371 ) WF centre 341 ( 9.071745, 9.723120, 21.471999 ) WF centre 342 ( 16.664879, 9.978832, 19.176711 ) WF centre 343 ( 21.490394, 9.972267, 6.836515 ) WF centre 344 ( 15.197302, 10.307160, 29.623640 ) WF centre 345 ( 18.580074, 9.999913, 9.292321 ) WF centre 346 ( 16.963451, 9.936990, 34.783348 ) WF centre 347 ( 19.739679, 10.310517, 29.814418 ) WF centre 348 ( 23.440011, 9.997705, 20.259225 ) WF centre 349 ( 23.561208, 9.988975, 13.362868 ) WF centre 350 ( 10.046586, 10.094037, 29.797743 ) WF centre 351 ( 17.624685, 10.125705, 0.410567 ) WF centre 352 ( 12.512706, 10.344775, 36.326987 ) WF centre 353 ( 19.266030, 10.000547, 26.420010 ) WF centre 354 ( 21.405384, 9.923221, 21.655807 ) WF centre 355 ( 22.327948, 10.000874, 2.936733 ) WF centre 356 ( 20.390353, 10.000237, 28.505861 ) WF centre 357 ( 8.790345, 9.999896, 27.612844 ) WF centre 358 ( 8.793893, 9.720480, 13.480329 ) WF centre 359 ( 10.665597, 10.050636, 8.199920 ) WF centre 360 ( 21.583337, 9.999730, 11.069602 ) WF centre 361 ( 19.090213, 9.924333, 2.037194 ) WF centre 362 ( 6.561221, 10.000262, 27.705133 ) WF centre 363 ( 9.387688, 10.276727, 14.420176 ) WF centre 364 ( 15.036470, 9.724689, 11.507967 ) WF centre 365 ( 14.334948, 10.132085, 30.778074 ) WF centre 366 ( 17.376281, 10.001725, 15.426572 ) WF centre 367 ( 16.621133, 10.276770, 14.192927 ) WF centre 368 ( 11.837215, 10.157100, 7.207036 ) WF centre 369 ( 6.390074, 10.000727, 23.411329 ) WF centre 370 ( 8.230485, 9.999554, 28.506778 ) WF centre 371 ( 19.550363, 9.722561, 21.471880 ) WF centre 372 ( 20.472802, 10.278489, 24.375308 ) WF centre 373 ( 13.293342, 10.004757, 19.580535 ) WF centre 374 ( 8.961097, 9.720848, 25.627357 ) WF centre 375 ( 10.024433, 10.282391, 17.557399 ) WF centre 376 ( 17.805675, 9.910293, 27.779155 ) WF centre 377 ( 6.956654, 10.011186, 35.091587 ) WF centre 378 ( 16.431559, 9.910738, 29.647819 ) WF centre 379 ( 20.495617, 9.991288, 4.041025 ) WF centre 380 ( 11.188306, 9.998827, 19.505909 ) WF centre 381 ( 8.618495, 9.740379, 15.528066 ) WF centre 382 ( 8.333565, 9.729121, 20.168757 ) WF centre 383 ( 20.001908, 9.740403, 15.527889 ) WF centre 384 ( 16.622093, 9.724109, 14.191852 ) WF centre 385 ( 13.121608, 9.996180, 28.443578 ) WF centre 386 ( 6.983179, 10.024701, 6.217861 ) WF centre 387 ( 7.644420, 10.044548, 21.426780 ) WF centre 388 ( 14.816186, 10.001344, 25.535087 ) WF centre 389 ( 13.403790, 10.324212, 32.247165 ) WF centre 390 ( 18.997256, 9.999826, 13.550994 ) WF centre 391 ( 7.398326, 10.307946, 34.157479 ) WF centre 392 ( 13.627634, 9.995041, 15.399193 ) WF centre 393 ( 20.614197, 10.000545, 19.524720 ) WF centre 394 ( 11.260705, 9.957606, 27.536197 ) WF centre 395 ( 10.677921, 9.996280, 28.465926 ) WF centre 396 ( 19.850556, 10.002489, 36.051281 ) WF centre 397 ( 17.756680, 10.341808, 3.197881 ) WF centre 398 ( 8.377327, 10.000051, 23.740420 ) WF centre 399 ( 9.206037, 9.736830, 9.375049 ) WF centre 400 ( 7.636305, 9.999692, 11.540272 ) WF centre 401 ( 10.806624, 10.057691, 27.783909 ) WF centre 402 ( 12.857001, 10.001108, 23.692004 ) WF centre 403 ( 16.769099, 10.003485, 22.132119 ) WF centre 404 ( 13.542262, 10.270180, 29.660202 ) WF centre 405 ( 19.550475, 10.275789, 21.470788 ) WF centre 406 ( 22.336144, 9.994219, 31.817011 ) WF centre 407 ( 18.452771, 10.004504, 19.505962 ) WF centre 408 ( 14.122340, 9.859006, 13.609119 ) WF centre 409 ( 13.177784, 10.001629, 24.385722 ) WF centre 410 ( 17.432543, 10.006226, 19.506077 ) WF centre 411 ( 13.579781, 9.721053, 23.602220 ) WF centre 412 ( 18.909581, 10.083586, 5.979621 ) WF centre 413 ( 21.205070, 10.289203, 36.015161 ) WF centre 414 ( 19.659186, 9.720905, 25.627788 ) WF centre 415 ( 13.585784, 10.274202, 23.601949 ) WF centre 416 ( 16.325996, 10.268789, 21.509990 ) WF centre 417 ( 5.181274, 9.998157, 20.260552 ) WF centre 418 ( 12.087714, 9.683049, 35.308012 ) WF centre 419 ( 17.978856, 9.711231, 7.384080 ) WF centre 420 ( 18.446857, 10.001254, 15.433119 ) WF centre 421 ( 17.398649, 9.996666, 36.054478 ) WF centre 422 ( 19.830502, 10.000824, 27.612876 ) WF centre 423 ( 11.005335, 10.095316, 32.251199 ) WF centre 424 ( 20.821355, 9.999836, 27.619900 ) WF centre 425 ( 7.602527, 10.004981, 7.260773 ) WF centre 426 ( 14.487645, 10.189152, 21.647619 ) WF centre 427 ( 15.508359, 10.053292, 13.032837 ) WF centre 428 ( 12.482774, 9.996394, 13.439010 ) WF centre 429 ( 15.121839, 9.709602, 29.660078 ) WF centre 430 ( 20.329543, 10.268820, 11.783182 ) WF centre 431 ( 14.854827, 9.621634, 1.070843 ) WF centre 432 ( 10.040838, 10.001256, 9.290438 ) WF centre 433 ( 16.959656, 10.021678, 17.733728 ) WF centre 434 ( 9.022492, 9.667689, 34.262932 ) WF centre 435 ( 9.196825, 10.257575, 9.371119 ) WF centre 436 ( 9.573608, 10.003543, 9.952721 ) WF centre 437 ( 10.680992, 10.000704, 20.372721 ) WF centre 438 ( 21.493864, 10.070571, 31.471388 ) WF centre 439 ( 23.867234, 9.997387, 28.957062 ) WF centre 440 ( 7.304297, 9.742036, 25.760107 ) WF centre 441 ( 6.678156, 10.017018, 21.381679 ) WF centre 442 ( 10.712209, 9.999794, 16.326707 ) WF centre 443 ( 6.941814, 10.041281, 30.771627 ) WF centre 444 ( 18.827864, 10.315879, 35.555940 ) WF centre 445 ( 13.802594, 10.021507, 21.476858 ) WF centre 446 ( 8.006641, 10.000249, 19.524715 ) WF centre 447 ( 11.319496, 10.251301, 9.183495 ) WF centre 448 ( 17.951570, 9.995433, 21.147184 ) WF centre 449 ( 23.520358, 10.002864, 9.213920 ) WF centre 450 ( 18.442725, 10.012316, 27.528382 ) WF centre 451 ( 7.441698, 9.679489, 29.795083 ) WF centre 452 ( 14.006398, 9.751313, 31.899078 ) WF centre 453 ( 14.972579, 10.001251, 27.564412 ) WF centre 454 ( 11.858633, 9.999538, 22.116352 ) WF centre 455 ( 8.147904, 9.721543, 24.374529 ) WF centre 456 ( 7.505531, 9.882456, 2.993974 ) WF centre 457 ( 21.700485, 9.970511, 1.905193 ) WF centre 458 ( 19.827899, 9.720570, 13.480147 ) WF centre 459 ( 21.316993, 9.742060, 25.760318 ) WF centre 460 ( 19.176945, 9.997749, 27.030981 ) WF centre 461 ( 21.353297, 10.256504, 13.705475 ) ------------------------------------------------------------------------------ Maximum imaginary part of the real-space Hamiltonian: 0.000000 ------------------------------------------------------------------------------ Maximum real part of the real-space Hamiltonian at each lattice point -------------------------------------------------------------- Lattice point R Max |H_ij(R)| -1 4.079355 0 19.487953 1 4.079355 -------------------------------------------------------------- Number of unit cells inside the principal layer: 1 Number of Wannier Functions inside the principal layer: 43 ------------------------- 2c2 Calculation Type: ------------------------------ Reading Gr_CNAC_Gr.unkg file Sorting WFs into principal layers Inconsistent number of groups among principal layers: restarting sorting... Sorting WFs into principal layers Exiting....... Sorting techniques exhausted: Inconsistent number of groups among principal layers --- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 On 2017-05-16 14:47, Haichang Lu wrote: Dear All, Below is the input file: num_bands = 554 num_wann = 461 conv_tol = 1.0d-7 conv_window = 20 translate_home_cell = .true. !dis_win_max = 7.5 !dis_froz_max = -2.30 !dis_conv_tol = 1.0d-9 !dis_conv_window = 20 !guiding_centres = .true. !num_print_cycles = 10 # Transport transport = .true. transport_mode = lcr tran_read_ht = .false. one_dim_axis = z fermi_energy = 0 tran_win_min = -15 tran_win_max = 15 tran_energy_step = 0.01 translation_centre_frac = 0.5 0.5 0.5 tran_num_cell_ll = 1 tran_num_rr = 54 tran_num_ll = 54 dist_cutoff = 4.26 dist_cutoff_mode = one_dim ! SYSTEM begin unit_cell_cart Ang 28.620869129221902 0.000000000000000 0.000000000000000 0.000000000000000 19.999999943129701 0.000000000000000 0.000000000000000 0.000000000000000 37.350000000000001 end unit_cell_cart ! KPOINTS mp_grid : 1 1 1 gamma_only = .true. begin kpoints 0.0000 0.0000 0.0000 end kpoints begin atoms_frac H 0.7916897963503170 0.5000000000000000 0.0833335855333369 H 0.7913155200514430 0.5000000000000000 0.0183656282099692 H 0.7791431992206470 0.5000000000000000 0.5645279115988290 H 0.7897125368888751 0.5000000000000000 0.3058757052405540 H 0.7829463627080721 0.5000000000000000 0.4234103020578370 H 0.7782859350387951 0.5000000000000000 0.2458710458605870 H 0.2130143618650380 0.5000000000000000 0.3588307318330350 H 0.2106135864276420 0.5000000000000000 0.1988481685591510 H 0.7909185619247100 0.5000000000000000 0.1347422094847110 H 0.7916897963503170 0.5000000000000000 0.8566347766602950 H 0.7913155200514430 0.5000000000000000 0.7916668193369280 H 0.7897125368888751 0.5000000000000000 0.6297418295858240 H 0.7829463627080721 0.5000000000000000 0.7472764264031101 H 0.2130143618650380 0.5000000000000000 0.6826968561783050 H 0.2106135864276420 0.5000000000000000 0.9721493596861091 H 0.7909185619247100 0.5000000000000000 0.9080434006116691 H -0.7916897963503171 -0.4999999999999999 0.0833335855333369 H -0.7913155200514431 -0.4999999999999999 0.0183656282099692 H -0.7791431992206470 -0.4999999999999999 0.5645279115988290 H -0.7897125368888751 -0.4999999999999999 0.3058757052405540 H -0.7829463627080721 -0.4999999999999999 0.4234103020578370 H -0.7782859350387951 -0.4999999999999999 0.2458710458605870 H -0.2130143618650380 -0.4999999999999999 0.3588307318330350 H -0.2106135864276420 -0.4999999999999999 0.1988481685591510 H -0.7909185619247100 -0.4999999999999999 0.1347422094847110 H -0.7916897963503171 -0.4999999999999999 0.8566347766602950 H -0.7913155200514431 -0.4999999999999999 0.7916668193369280 H -0.7897125368888751 -0.4999999999999999 0.6297418295858240 H -0.7829463627080721 -0.4999999999999999 0.7472764264031101 H -0.2130143618650380 -0.4999999999999999 0.6826968561783050 H -0.2106135864276420 -0.4999999999999999 0.9721493596861091 H -0.7909185619247100 -0.4999999999999999 0.9080434006116691 C 0.6729156662837390 0.5000000000000000 0.0322057694193174 C 0.5860633006754320 0.5000000000000000 0.0322593010744883 C 0.5862035487667270 0.5000000000000000 0.0701230208318563 C 0.6730111800649791 0.5000000000000000 0.0701825151526256 C 0.7582779001913660 0.5000000000000000 0.0694128748721615 C 0.5429794153497181 0.5000000000000000 0.0136398495035532 C 0.7159222600512420 0.5000000000000000 0.0132857947974614 C 0.7580701906683771 0.5000000000000000 0.0325885057248087 C 0.5430518040335920 0.5000000000000000 0.0886410538667277 C 0.7161764564165680 0.5000000000000000 0.0890235964381273 C 0.6293512161501750 0.5000000000000000 0.0887866116352957 C 0.3707495517778540 0.5000000000000000 0.0138691859915831 C 0.7100575780461551 0.5000000000000000 0.5630999409967971 C 0.6254498231276130 0.5000000000000000 0.4590978850259961 C 0.5427776729176240 0.5000000000000000 0.5640117632252351 C 0.6268260676191521 0.5000000000000000 0.5664751285823861 C 0.6693077194087240 0.5000000000000000 0.5104709563837421 C 0.5838734492966430 0.5000000000000000 0.5109947742621080 C 0.6720848562201960 0.5000000000000000 0.1453443671660630 C 0.5423701133239530 0.5000000000000000 0.2016472474734690 C 0.5857078049960651 0.5000000000000000 0.1449010260227780 C 0.7125855186181920 0.5000000000000000 0.2031336373040880 C 0.5806003373203190 0.5000000000000000 0.4019578680972360 C 0.7066491885845430 0.5000000000000000 0.2411935801252300 C 0.6289853281709690 0.5000000000000000 0.1264239152504680 C 0.7528271895459711 0.5000000000000000 0.2967909283232960 C 0.6701775459043550 0.5000000000000000 0.4028111709414560 C 0.5442679390736830 0.5000000000000000 0.2396395787413580 C 0.7506639014781411 0.5000000000000000 0.4075700864928201 C 0.6259223798636610 0.5000000000000000 0.2387446780164340 C 0.5424157505876360 0.5000000000000000 0.3484920133994860 C 0.6709015158357080 0.5000000000000000 0.1830745114179230 C 0.7132981115705910 0.5000000000000000 0.3512122806967161 C 0.5850234718680230 0.5000000000000000 0.1826539444360870 C 0.6274622193340150 0.5000000000000000 0.2011588867630210 C 0.4570559687221881 0.5000000000000000 0.1263171724481740 C 0.7156492555177431 0.5000000000000000 0.1273846272935230 C 0.7570605345701631 0.5000000000000000 0.1480484956630520 C 0.7558469487007951 0.5000000000000000 0.1848443171960220 C 0.6729156662837390 0.5000000000000000 0.8055069605462740 C 0.5860633006754320 0.5000000000000000 0.8055604922014470 C 0.5862035487667270 0.5000000000000000 0.8434242119588160 C 0.6730111800649791 0.5000000000000000 0.8434837062795830 C 0.7582779001913660 0.5000000000000000 0.8427140659991210 C 0.5429794153497181 0.5000000000000000 0.7869410406305110 C 0.7159222600512420 0.5000000000000000 0.7865869859244210 C 0.7580701906683771 0.5000000000000000 0.8058896968517670 C 0.5430518040335920 0.5000000000000000 0.8619422449936880 C 0.7161764564165680 0.5000000000000000 0.8623247875650870 C 0.5806003373203190 0.5000000000000000 0.7258239924425070 C 0.7528271895459711 0.5000000000000000 0.6206570526685660 C 0.6701775459043550 0.5000000000000000 0.7266772952867270 C 0.7506639014781411 0.5000000000000000 0.7314362108380911 C 0.5424157505876360 0.5000000000000000 0.6723581377447570 C 0.7132981115705910 0.5000000000000000 0.6750784050419850 C 0.6293512161501750 0.5000000000000000 0.8620878027622541 C 0.3707495517778540 0.5000000000000000 0.7871703771185400 C 0.6720848562201960 0.5000000000000000 0.9186455582930210 C 0.5441170903208520 0.5000000000000000 0.9749484386004280 C 0.5857078049960651 0.5000000000000000 0.9182022171497360 C 0.7160794726119890 0.5000000000000000 0.9764348284310469 C 0.6289853281709690 0.5000000000000000 0.8997251063774260 C 0.6709015158357080 0.5000000000000000 0.9563757025448830 C 0.5850234718680230 0.5000000000000000 0.9559551355630441 C 0.6309561733278130 0.5000000000000000 0.9744600778899790 C 0.4570559687221881 0.5000000000000000 0.8996183635751330 C 0.7156492555177431 0.5000000000000000 0.9006858184204830 C 0.7570605345701631 0.5000000000000000 0.9213496867900080 C 0.7575939256976930 0.5000000000000000 0.9581455083229811 C -0.6729156662837391 -0.4999999999999999 0.0322057694193174 C -0.5860633006754320 -0.4999999999999999 0.0322593010744883 C -0.5862035487667271 -0.4999999999999999 0.0701230208318563 C -0.6730111800649791 -0.4999999999999999 0.0701825151526256 C -0.7582779001913661 -0.4999999999999999 0.0694128748721615 C -0.5429794153497182 -0.4999999999999999 0.0136398495035532 C -0.7159222600512422 -0.4999999999999999 0.0132857947974614 C -0.7580701906683771 -0.4999999999999999 0.0325885057248087 C -0.5430518040335920 -0.4999999999999999 0.0886410538667277 C -0.7161764564165681 -0.4999999999999999 0.0890235964381273 C -0.6293512161501750 -0.4999999999999999 0.0887866116352957 C -0.3707495517778540 -0.4999999999999999 0.0138691859915831 C -0.7100575780461551 -0.4999999999999999 0.5630999409967971 C -0.6254498231276131 -0.4999999999999999 0.4590978850259961 C -0.5427776729176241 -0.4999999999999999 0.5640117632252351 C -0.6268260676191522 -0.4999999999999999 0.5664751285823861 C -0.6693077194087241 -0.4999999999999999 0.5104709563837421 C -0.5838734492966431 -0.4999999999999999 0.5109947742621080 C -0.6720848562201961 -0.4999999999999999 0.1453443671660630 C -0.5423701133239531 -0.4999999999999999 0.2016472474734690 C -0.5857078049960651 -0.4999999999999999 0.1449010260227780 C -0.7125855186181921 -0.4999999999999999 0.2031336373040880 C -0.5806003373203191 -0.4999999999999999 0.4019578680972360 C -0.7066491885845431 -0.4999999999999999 0.2411935801252300 C -0.6289853281709690 -0.4999999999999999 0.1264239152504680 C -0.7528271895459712 -0.4999999999999999 0.2967909283232960 C -0.6701775459043551 -0.4999999999999999 0.4028111709414560 C -0.5442679390736831 -0.4999999999999999 0.2396395787413580 C -0.7506639014781411 -0.4999999999999999 0.4075700864928201 C -0.6259223798636611 -0.4999999999999999 0.2387446780164340 C -0.5424157505876361 -0.4999999999999999 0.3484920133994860 C -0.6709015158357080 -0.4999999999999999 0.1830745114179230 C -0.7132981115705911 -0.4999999999999999 0.3512122806967161 C -0.5850234718680231 -0.4999999999999999 0.1826539444360870 C -0.6274622193340151 -0.4999999999999999 0.2011588867630210 C -0.4570559687221880 -0.4999999999999999 0.1263171724481740 C -0.7156492555177432 -0.4999999999999999 0.1273846272935230 C -0.7570605345701631 -0.4999999999999999 0.1480484956630520 C -0.7558469487007951 -0.4999999999999999 0.1848443171960220 C -0.6729156662837391 -0.4999999999999999 0.8055069605462740 C -0.5860633006754320 -0.4999999999999999 0.8055604922014470 C -0.5862035487667271 -0.4999999999999999 0.8434242119588160 C -0.6730111800649791 -0.4999999999999999 0.8434837062795830 C -0.7582779001913661 -0.4999999999999999 0.8427140659991210 C -0.5429794153497182 -0.4999999999999999 0.7869410406305110 C -0.7159222600512422 -0.4999999999999999 0.7865869859244210 C -0.7580701906683771 -0.4999999999999999 0.8058896968517670 C -0.5430518040335920 -0.4999999999999999 0.8619422449936880 C -0.7161764564165681 -0.4999999999999999 0.8623247875650870 C -0.5806003373203191 -0.4999999999999999 0.7258239924425070 C -0.7528271895459712 -0.4999999999999999 0.6206570526685660 C -0.6701775459043551 -0.4999999999999999 0.7266772952867270 C -0.7506639014781411 -0.4999999999999999 0.7314362108380911 C -0.5424157505876361 -0.4999999999999999 0.6723581377447570 C -0.7132981115705911 -0.4999999999999999 0.6750784050419850 C -0.6293512161501750 -0.4999999999999999 0.8620878027622541 C -0.3707495517778540 -0.4999999999999999 0.7871703771185400 C -0.6720848562201961 -0.4999999999999999 0.9186455582930210 C -0.5441170903208521 -0.4999999999999999 0.9749484386004280 C -0.5857078049960651 -0.4999999999999999 0.9182022171497360 C -0.7160794726119891 -0.4999999999999999 0.9764348284310469 C -0.6289853281709690 -0.4999999999999999 0.8997251063774260 C -0.6709015158357080 -0.4999999999999999 0.9563757025448830 C -0.5850234718680231 -0.4999999999999999 0.9559551355630441 C -0.6309561733278130 -0.4999999999999999 0.9744600778899790 C -0.4570559687221880 -0.4999999999999999 0.8996183635751330 C -0.7156492555177432 -0.4999999999999999 0.9006858184204830 C -0.7570605345701631 -0.4999999999999999 0.9213496867900080 C -0.7575939256976931 -0.4999999999999999 0.9581455083229811 C 0.5000000000000000 0.5000000000000000 0.0699927967458334 C 0.5000000000000000 0.5000000000000000 0.0322510549594650 C 0.5000000000000000 0.5000000000000000 0.2969510463517080 C 0.5000000000000000 0.5000000000000000 0.4043188842729510 C 0.5000000000000000 0.5000000000000000 0.1451349618570710 C 0.5000000000000000 0.5000000000000000 0.1827134961476530 C 0.5000000000000000 0.5000000000000000 0.8432939878727941 C 0.5000000000000000 0.5000000000000000 0.8055522460864220 C 0.5000000000000000 0.5000000000000000 0.6208171706969800 C 0.5000000000000000 0.5000000000000000 0.7281850086182210 C 0.5000000000000000 0.5000000000000000 0.9184361529840311 C 0.5000000000000000 0.5000000000000000 0.9560146872746120 N 0.5410829445468121 0.5000000000000000 0.4213075446676921 N 0.6685000360612060 0.5000000000000000 0.5837210067491560 N 0.6669424290904130 0.5000000000000000 0.4759064451312000 N 0.5439253285960340 0.5000000000000000 0.5289652747441830 N 0.5845689064938940 0.5000000000000000 0.4760551744834840 N 0.7105763742774670 0.5000000000000000 0.5276403204014351 N 0.7105222874689660 0.5000000000000000 0.4232186752789690 N 0.5847595817591159 0.5000000000000000 0.5842917220858700 N 0.6268984443976630 0.5000000000000000 0.5302549077099270 N 0.6258415990618180 0.5000000000000000 0.4210226491485590 N 0.7506160617192740 0.5000000000000000 0.5810730858375940 N 0.6659470073675330 0.5000000000000000 0.2581825661711530 N 0.5416603132741310 0.5000000000000000 0.3132016776997550 N 0.6719078862969961 0.5000000000000000 0.3673077606479680 N 0.7149751632917250 0.5000000000000000 0.3159591370745861 N 0.5829958215370810 0.5000000000000000 0.3664042214230470 N 0.5846506244251990 0.5000000000000000 0.2567294130469170 N 0.7552137767770520 0.5000000000000000 0.3713063948367240 N 0.7482619786482662 0.5000000000000000 0.2605804847512340 N 0.5410829445468121 0.5000000000000000 0.7451736690129650 N 0.7105222874689660 0.5000000000000000 0.7470847996242400 N 0.6258415990618180 0.5000000000000000 0.7448887734938301 N 0.5416603132741310 0.5000000000000000 0.6370678020450260 N 0.6719078862969961 0.5000000000000000 0.6911738849932390 N 0.7149751632917250 0.5000000000000000 0.6398252614198570 N 0.5829958215370810 0.5000000000000000 0.6902703457683180 N 0.7552137767770520 0.5000000000000000 0.6951725191819970 N -0.5410829445468122 -0.4999999999999999 0.4213075446676921 N -0.6685000360612061 -0.4999999999999999 0.5837210067491560 N -0.6669424290904131 -0.4999999999999999 0.4759064451312000 N -0.5439253285960342 -0.4999999999999999 0.5289652747441830 N -0.5845689064938942 -0.4999999999999999 0.4760551744834840 N -0.7105763742774671 -0.4999999999999999 0.5276403204014351 N -0.7105222874689661 -0.4999999999999999 0.4232186752789690 N -0.5847595817591160 -0.4999999999999999 0.5842917220858700 N -0.6268984443976631 -0.4999999999999999 0.5302549077099270 N -0.6258415990618181 -0.4999999999999999 0.4210226491485590 N -0.7506160617192741 -0.4999999999999999 0.5810730858375940 N -0.6659470073675331 -0.4999999999999999 0.2581825661711530 N -0.5416603132741310 -0.4999999999999999 0.3132016776997550 N -0.6719078862969961 -0.4999999999999999 0.3673077606479680 N -0.7149751632917251 -0.4999999999999999 0.3159591370745861 N -0.5829958215370811 -0.4999999999999999 0.3664042214230470 N -0.5846506244251991 -0.4999999999999999 0.2567294130469170 N -0.7552137767770522 -0.4999999999999999 0.3713063948367240 N -0.7482619786482662 -0.4999999999999999 0.2605804847512340 N -0.5410829445468122 -0.4999999999999999 0.7451736690129650 N -0.7105222874689661 -0.4999999999999999 0.7470847996242400 N -0.6258415990618181 -0.4999999999999999 0.7448887734938301 N -0.5416603132741310 -0.4999999999999999 0.6370678020450260 N -0.6719078862969961 -0.4999999999999999 0.6911738849932390 N -0.7149751632917251 -0.4999999999999999 0.6398252614198570 N -0.5829958215370811 -0.4999999999999999 0.6902703457683180 N -0.7552137767770522 -0.4999999999999999 0.6951725191819970 N 0.5000000000000000 0.5000000000000000 0.5823584575610350 N 0.5000000000000000 0.5000000000000000 0.3671738149164150 N 0.5000000000000000 0.5000000000000000 0.2591481079130980 N 0.5000000000000000 0.5000000000000000 0.6910399392616872 end atoms_frac begin projections random end projections --- Haichang Lu Department of Engineering , University of Cambridge Centre for Advanced Photonics and Electronics,9 JJ Thomson Ave, Cambridge CB3 0FA, United Kingdom St. Edmund's college Tel: +44(0) 7778 392573 On 2017-05-16 10:11, Haichang Lu wrote: Dear All, I am conducting lcr transport calculation while I found a message in the end of my unfinished calculation. Reading CNNRAC_LCR.unkg file Sorting WFs into principal layers Inconsistent number of groups among principal layers: restarting sorting... Sorting WFs into principal layers Exiting....... Sorting techniques exhausted: Inconsistent number of groups among principal layers I set number of unit cell in side the principle layers into 1 and number of wannier functions inside the principle layer into 54, which is the number of wannier function of a unit cell of lead. I only put one unit cell in the left and right lead. However, when I calculate your tutorial of example 15 of defect CNT, I found lcr need 4 Principle layers, with 2 at each end. I wonder if only 1 unit cell at each lead is enough? Or more for buffer region. And can anyone explain what is sorted index and unsorted index in principle layer sorting procedure? _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From greschd at phys.ethz.ch Thu May 18 11:48:30 2017 From: greschd at phys.ethz.ch (Dominik Gresch) Date: Thu, 18 May 2017 11:48:30 +0200 Subject: [Wannier] Help in generating the files for TBmodel Message-ID: Hi Mohammed, As a quick test, can you try running the Wannier90 tests? There is a script named 'run-tests' in the 'test-suite' folder to do that. I'm not 100% sure there's a test that covers your use case, but it's an easy first check. Regards,Dominik -------- Urspr?ngliche Nachricht -------- Von: Mohammed Ghadiyali Datum: 18.05.2017 08:32 (GMT+01:00) An: Dominik Gresch , wannier at quantum-espresso.org Betreff: Re: [Wannier] Help in generating the files for TBmodel Hi, Thanks for the reply. I have checked the *.wout?file and there is no error. Also, the *.werr?file is not created. ?Further, I am aware that seedname?is not literally the seedname and it is replaced with the name of the *.win file. It would be very helpful if you could share some of your input files, so I could check if there is any issue with my install of wannire90.? Regards, Ghadiyali Mohammed Kader From: Dominik Gresch Sent: Wednesday, May 17, 2017 10:39 PM To: Mohammed Ghadiyali; wannier at quantum-espresso.org Subject: Re: [Wannier] Help in generating the files for TBmodel ? Hi, In principle setting these parameters should produce the required files (write_xyz produces the *.xyz file, write_hr produces the *_hr.dat file, and use_ws_distance produces *_wsvec.dat). Do you get an error in your calculation, or are the files just absent? Check the *.wout and *.werr files for any errors. Also, note that the filenames will not be literally "seedname.*", but "seedname" will be replaced by the name of your *.win file. Best regards, Dominik Gresch On 17.05.2017 13:34, Mohammed Ghadiyali wrote: Dear ALL, This question might be completely off, so I apologize for it before hand. I am trying to generate the following data files for use with TBmodel [1]. It is to be used with wannier90 for creating hamiltonian to be used with kwant. So as per the tutorial, I need the following?files: seedname_hr.dat seedname_wsvec.dat seedname_centers.xyz Just to make sure that I do not mess up the wannier90's input, I am using the given examples, but even after modifying?the wannier90 input via adding the following lines: write_xyz = .true. write_hr = .true. write_rmn = .true. write_tb = .true. use_ws_distance = .true. I am not being able to create the above-mentioned files. Please help. Regards, Ghadiyali Mohammed Kader, Research Student, Dept. of Physics, University of Mumbai. Ref: 1.?http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From abdul at mail.ustc.edu.cn Thu May 18 13:41:22 2017 From: abdul at mail.ustc.edu.cn (Abdul Jalil) Date: Thu, 18 May 2017 19:41:22 +0800 (GMT+08:00) Subject: [Wannier] Fw: Installation Problem Message-ID: <7f7d44a8.2e6.15c1b5cc26c.Coremail.abdul@mail.ustc.edu.cn> -----Original Messages----- From:"Abdul Jalil" Sent Time:2017-05-18 13:19:22 (Thursday) To: wannier at quantum-espresso.org Cc: Subject: Installation Problem Dear Wannier users I want to install wannier ,but I got this message during compilation. This program built for x86_64-pc-linux-gnu aamiraslam at ubuntu:~/work/inputs/wannier90-2.1.0$ make (cd ./src/obj && make -f ../Makefile.2 serialobjs) make[1]: Entering directory `/home/aamiraslam/work/inputs/wannier90-2.1.0/src/obj' ifort -O2 -c ../constants.F90 make[1]: ifort: Command not found make[1]: *** [constants.o] Error 127 make[1]: Leaving directory `/home/aamiraslam/work/inputs/wannier90-2.1.0/src/obj' make: *** [serialobjs] Error 2 aamiraslam at ubuntu:~/work/inputs/wannier90-2.1.0$ -- Best Regards Abdul Jalil PhD Student Department of Material Science & Engineering University of Science and Technology -- Best Regards Abdul Jalil PhD Student Department of Material Science & Engineering University of Science and Technology -------------- next part -------------- An HTML attachment was scrubbed... URL: From balabi at qq.com Thu May 25 09:09:44 2017 From: balabi at qq.com (balabi) Date: Thu, 25 May 2017 15:09:44 +0800 Subject: [Wannier] What does "wrong irdist_ws" really mean? Message-ID: An HTML attachment was scrubbed... URL: From balabi at qq.com Thu May 25 09:56:55 2017 From: balabi at qq.com (balabi) Date: Thu, 25 May 2017 15:56:55 +0800 Subject: [Wannier] Problem with use_ws_distance In-Reply-To: <<1770694.DC6128LFjS@naquite>> Message-ID: <861646E4-9C1E-4653-B089-B6CA5B323010@qq.com> An HTML attachment was scrubbed... URL: From balabi at qq.com Sat May 27 08:02:42 2017 From: balabi at qq.com (balabi) Date: Sat, 27 May 2017 14:02:42 +0800 Subject: [Wannier] symmetry analysis in output of bands.x got a question mark for some band Message-ID: <7EAAD88E-ABE1-49F9-A6EC-9740BD18DD86@qq.com> An HTML attachment was scrubbed... URL: From balabi at qq.com Sat May 27 08:10:57 2017 From: balabi at qq.com (balabi) Date: Sat, 27 May 2017 14:10:57 +0800 Subject: [Wannier] symmetry analysis in output of bands.x got a question mark for some band Message-ID: <2091C462-92EA-49EF-B5D3-3044EA995389@qq.com> An HTML attachment was scrubbed... URL: From jun.physics at gmail.com Wed May 31 18:42:13 2017 From: jun.physics at gmail.com (Jun Liu) Date: Wed, 31 May 2017 12:42:13 -0400 Subject: [Wannier] confusion on conductivity tensor calculation Message-ID: Dear wannier users, I would like to ask whether the following input for conductivity tensor calculation looks ok. num_bands = 128 ! set to NBANDS by VASP num_wann = 88 begin projections Mo:d ! 20 Te:p ! 24 end projections ###########BoltzWann ############ boltzwann = true kmesh = 400 400 400 boltz_relax_time = 0.001 boltz_mu_min = 7.95123782 #ef-def boltz_mu_max = 8.35123782 boltz_mu_step = 0.04 boltz_temp_min = 2 boltz_temp_max = 10 boltz_temp_step = 2 boltz_tdf_energy_step=0.01 boltz_tdf_smr_fixed_en_width = 0.01 boltz_tdf_smr_type = gauss boltz_calc_also_dos = true boltz_dos_energy_min = 5.0 boltz_dos_energy_max = 15.0 boltz_dos_energy_step = 0.01 ################################# write_hr = .true. # Bandstructure restart = plot bands_plot = true begin kpoint_path .... end kpoint_path bands_num_points 100 # bands_plot_format gnuplot spinors = .true. begin unit_cell_cart 3.4716802 0.0000000 0.0000000 /*this and the next line changes*/ 0.0000000 6.3666750 0.0000000 /*accordingly for different cases*/ 0.0000000 0.0000000 13.8452386 end unit_cell_cart begin atoms_cart ... end atoms_cart mp_grid = 12 6 3 /*this line differs from each case*/ begin kpoints ... end kpoints This input returns reasonable result (in that the conductivity tensor is nearly diagonal for orthorhombic structure). But if I compare results across different cases, they differ too much under as small as 0.5% lattice constant change. More details are given below. I tried to calculate the conductivity tensor with postw90.x with version 2.1. I tried it on three cases related with slight elongation along a or b directions defining an orthorhombic structure on the original lattice. The resulting conductivity tensor differs by nearly 100% for a 0.5% lattice constant change, which cannot be right. To give you some numbers, the following shows different sigma_x,x scanned under different chemical potentials for different lattice structures, (other components of sigma are suppressed for brevity but the whole sigma matrix does show a diagonal feature expected for an orthorhombic structure.) For the base structure (a,b,c) mu T sigma_x,x 7.963542580 2.000000000 0.4228380355E-05 7.963542580 4.000000000 0.6146815602E-01 7.963542580 6.000000000 1.261398051 7.963542580 8.000000000 5.250207712 7.963542580 10.00000000 11.71261179 For the elongated structure along a by 0.5% mu T sigma_x,x 7.962242580 2.000000000 0.5201871790E-03 7.962242580 4.000000000 0.6688530829 7.962242580 6.000000000 6.051666588 7.962242580 8.000000000 16.35207686 7.962242580 10.00000000 27.52636769 For the elongated structure along b by 0.5% mu T sigma_x,x 7.951237820 2.000000000 332.9039665 <%28332%29%20903-9665> 7.951237820 4.000000000 363.9745377 7.951237820 6.000000000 287.1196636 7.951237820 8.000000000 228.9187157 <%28228%29%20918-7157> 7.951237820 10.00000000 188.4869745 Any idea on how to check the calculation? Thanks all very much for your insightful help! Sincerely, Jun -------------- next part -------------- An HTML attachment was scrubbed... URL: