Hi everyone. I solved my problem. I made the calculation one more time, but in this case firstly I calculate the wannier functions, only the wannier functions. After that I changed the keys in order to calculate the bands and the hamiltonian, only the bands an the hamiltonian (Here I extracted "wannier_plot = .true." and "wannier_plot_supercell = 1). In this case the simetry of the wannier functions was consistently with the value of the locals hoppings.
Best Regards Mgter. R. M. Guzmán A. Insituto Balseiro. Argentina. -------- Original Message -------- Asunto: [Wannier] Incompatibility between Wannier Functions and Hamiltonian Fecha: 2014-11-21 18:57 Remitente: "robert.guzman" <[email protected]> Destinatario: [email protected] I am trying to understand the results of wannier90. I looked the Hamiltonian and found that the symmetry of the hoppings are incompatible with the simmetry of the wannier functions. Mi system is graphene with an absorbate and this problem appears around the vecinity of the absorbate. More specifically the problem is the hopping between the absorbate orbital's and the Pz orbitals of graphene. I would like to know in which basis the hamiltonian was written. I dont know if exist an order to run the wannier90 code to get a hamiltonian compatible with the wannier orbitals. I attached my code, I calculated the wannier orbitals, the bands, and the hamiltonian in the same run. First I runned in wannier90.x: num_bands = 154 num_wann = 84 dis_win_min = -26.d0 dis_win_max = 11.d0 dis_froz_min = -3.5d0 dis_froz_max = 0.0d0 dis_num_iter = 50000 num_iter = 50000 num_print_cycles = 10 search_shells = 64 conv_window = 3 guiding_centres = .true. num_guide_cycles = 1 begin Unit_Cell_Cart ang 9.844 0.0000 0.0000 -4.9220 8.52515403 0.0000 0.0000 0.0000 12.0 end Unit_Cell_Cart begin atoms_cart ang C1 1.229841053 0.709179359 5.949551118 C2 0.003577193 1.417300393 5.971868458 C1 0.006453278 2.843322235 5.981616971 C2 -1.229967481 3.553838312 5.971829025 C1 -1.230087047 4.969845443 5.949447950 C2 -2.461079646 5.682654655 5.953819305 C1 -2.460577041 7.102342988 5.941465227 C2 -3.690326679 7.811854582 5.953792147 C1 3.692094571 0.708569867 5.939801486 C2 2.462694369 1.418753377 5.951481237 C1 2.467689321 2.838561588 6.012420305 C2 1.228679112 3.548967457 6.014926017 C1 1.232952473 4.977177166 6.012008170 C2 0.000867285 5.682686605 5.951142664 C1 0.000642173 7.102386194 5.939523436 C2 -1.229932568 7.812781386 5.930948597 C1 6.154256791 0.709329937 5.948937623 C2 4.921410432 1.418883570 5.951696238 C1 4.916283497 2.838706807 6.013721556 C2 3.691912958 3.529553852 6.086993249 C1 3.690871576 4.970687568 6.411918947 C2 2.443425473 5.691968784 6.086288746 C1 2.457366207 7.097708901 6.013074588 C2 1.230338108 7.812030829 5.951324345 C1 8.614084178 0.701792359 5.982359578 C2 7.380585470 1.417354319 5.971609160 C1 7.377633868 2.843368084 5.982465512 C2 6.155355649 3.548972234 6.017453485 C1 6.150769009 4.977154471 6.016715345 C2 4.940071807 5.691778083 6.091799000 C1 4.926577605 7.097574480 6.016512018 C2 3.692016477 7.815626632 6.017107835 F 3.682906044 4.967145771 7.963469359 end atoms_cart begin projections ang c= 1.229841053, -0.000820641, 5.949551118 : s c= 1.844841053, 1.064179359, 5.949551118 : s c= 0.614841053, 1.064179359, 5.949551118 : s c= 0.006453278, 2.133322235, 5.981616971 : s c= 0.621453278, 3.198322235, 5.981616971 : s c= -0.608546722, 3.198322235, 5.981616971 : s c= -1.230087047, 4.259845443, 5.949447950 : s c= -0.615087047, 5.324845443, 5.949447950 : s c= -1.845087047, 5.324845443, 5.949447950 : s c= -2.460577041, 6.392342988, 5.941465227 : s c= -1.845577041, 7.457342988, 5.941465227 : s c= -3.075577041, 7.457342988, 5.941465227 : s c= 3.692094571, -0.001430133, 5.939801486 : s c= 4.307094571, 1.063569867, 5.939801486 : s c= 3.077094571, 1.063569867, 5.939801486 : s c= 2.467689321, 2.128561588, 6.012420305 : s c= 3.082689321, 3.193561588, 6.012420305 : s c= 1.852689321, 3.193561588, 6.012420305 : s c= 1.232952473, 4.267177166, 6.012008170 : s c= 1.847952473, 5.332177166, 6.012008170 : s c= 0.617952473, 5.332177166, 6.012008170 : s c= 0.000642173, 6.392386194, 5.939523436 : s c= 0.615642173, 7.457386194, 5.939523436 : s c= -0.614357827, 7.457386194, 5.939523436 : s c= 6.154256791, -0.000670063, 5.948937623 : s c= 6.769256791, 1.064329937, 5.948937623 : s c= 5.539256791, 1.064329937, 5.948937623 : s c= 4.916283497, 2.128706807, 6.013721556 : s c= 5.531283497, 3.193706807, 6.013721556 : s c= 4.301283497, 3.193706807, 6.013721556 : s c= 3.690871576, 4.260687568, 6.212820252 : s c= 4.305871576, 5.325687568, 6.212820252 : s c= 3.075871576, 5.325687568, 6.212820252 : s c= 2.457366207, 6.387708901, 6.013074588 : s c= 3.072366207, 7.452708901, 6.013074588 : s c= 1.842366207, 7.452708901, 6.013074588 : s c= 8.614084178, -0.008207641, 5.982359578 : s c= 9.229084178, 1.056792359, 5.982359578 : s c= 7.999084178, 1.056792359, 5.982359578 : s c= 7.377633868, 2.133368084, 5.982465512 : s c= 7.992633868, 3.198368084, 5.982465512 : s c= 6.762633868, 3.198368084, 5.982465512 : s c= 6.150769009, 4.267154471, 6.016715345 : s c= 6.765769009, 5.332154471, 6.016715345 : s c= 5.535769009, 5.332154471, 6.016715345 : s c= 4.926577605, 6.387574480, 6.016512018 : s c= 5.541577605, 7.452574480, 6.016512018 : s c= 4.311577605, 7.452574480, 6.016512018 : s c= 1.229841053, 0.709179359, 5.949551118 : pz c= 0.003577193, 1.417300393, 5.971868458 : pz c= 0.006453278, 2.843322235, 5.981616971 : pz c= -1.229967481, 3.553838312, 5.971829025 : pz c= -1.230087047, 4.969845443, 5.949447950 : pz c= -2.461079646, 5.682654655, 5.953819305 : pz c= -2.460577041, 7.102342988, 5.941465227 : pz c= -3.690326679, 7.811854582, 5.953792147 : pz c= 3.692094571, 0.708569867, 5.939801486 : pz c= 2.462694369, 1.418753377, 5.951481237 : pz c= 2.467689321, 2.838561588, 6.012420305 : pz c= 1.228679112, 3.548967457, 6.014926017 : pz c= 1.232952473, 4.977177166, 6.012008170 : pz c= 0.000867285, 5.682686605, 5.951142664 : pz c= 0.000642173, 7.102386194, 5.939523436 : pz c= -1.229932568, 7.812781386, 5.930948597 : pz c= 6.154256791, 0.709329937, 5.948937623 : pz c= 4.921410432, 1.418883570, 5.951696238 : pz c= 4.916283497, 2.838706807, 6.013721556 : pz c= 3.691912958, 3.529553852, 6.086993249 : pz c= 3.690871576, 4.970687568, 6.411918947 : pz c= 2.443425473, 5.691968784, 6.086288746 : pz c= 2.457366207, 7.097708901, 6.013074588 : pz c= 1.230338108, 7.812030829, 5.951324345 : pz c= 8.614084178, 0.701792359, 5.982359578 : pz c= 7.380585470, 1.417354319, 5.971609160 : pz c= 7.377633868, 2.843368084, 5.982465512 : pz c= 6.155355649, 3.548972234, 6.017453485 : pz c= 6.150769009, 4.977154471, 6.016715345 : pz c= 4.940071807, 5.691778083, 6.091799000 : pz c= 4.926577605, 7.097574480, 6.016512018 : pz c= 3.692016477, 7.815626632, 6.017107835 : pz c= 3.682906044, 4.967145771, 7.963469359 : pz c= 3.682906044, 4.967145771, 7.963469359 : s c= 3.682906044, 4.967145771, 7.963469359 : px c= 3.682906044, 4.967145771, 7.963469359 : py end projections mp_grid : 8 8 1 begin kpoints 0.000 0.000 0.000 0.015625 0.125 0.000 0.000 0.015625 0.250 0.000 0.000 0.015625 0.375 0.000 0.000 0.015625 0.500 0.000 0.000 0.015625 0.625 0.000 0.000 0.015625 0.750 0.000 0.000 0.015625 0.875 0.000 0.000 0.015625 0.000 0.125 0.000 0.015625 0.125 0.125 0.000 0.015625 0.250 0.125 0.000 0.015625 0.375 0.125 0.000 0.015625 0.500 0.125 0.000 0.015625 0.625 0.125 0.000 0.015625 0.750 0.125 0.000 0.015625 0.875 0.125 0.000 0.015625 0.000 0.250 0.000 0.015625 0.125 0.250 0.000 0.015625 0.250 0.250 0.000 0.015625 0.375 0.250 0.000 0.015625 0.500 0.250 0.000 0.015625 0.625 0.250 0.000 0.015625 0.750 0.250 0.000 0.015625 0.875 0.250 0.000 0.015625 0.000 0.375 0.000 0.015625 0.125 0.375 0.000 0.015625 0.250 0.375 0.000 0.015625 0.375 0.375 0.000 0.015625 0.500 0.375 0.000 0.015625 0.625 0.375 0.000 0.015625 0.750 0.375 0.000 0.015625 0.875 0.375 0.000 0.015625 0.000 0.500 0.000 0.015625 0.125 0.500 0.000 0.015625 0.250 0.500 0.000 0.015625 0.375 0.500 0.000 0.015625 0.500 0.500 0.000 0.015625 0.625 0.500 0.000 0.015625 0.750 0.500 0.000 0.015625 0.875 0.500 0.000 0.015625 0.000 0.625 0.000 0.015625 0.125 0.625 0.000 0.015625 0.250 0.625 0.000 0.015625 0.375 0.625 0.000 0.015625 0.500 0.625 0.000 0.015625 0.625 0.625 0.000 0.015625 0.750 0.625 0.000 0.015625 0.875 0.625 0.000 0.015625 0.000 0.750 0.000 0.015625 0.125 0.750 0.000 0.015625 0.250 0.750 0.000 0.015625 0.375 0.750 0.000 0.015625 0.500 0.750 0.000 0.015625 0.625 0.750 0.000 0.015625 0.750 0.750 0.000 0.015625 0.875 0.750 0.000 0.015625 0.000 0.875 0.000 0.015625 0.125 0.875 0.000 0.015625 0.250 0.875 0.000 0.015625 0.375 0.875 0.000 0.015625 0.500 0.875 0.000 0.015625 0.625 0.875 0.000 0.015625 0.750 0.875 0.000 0.015625 0.875 0.875 0.000 0.015625 End Kpoints Then I use the pw2wannier90.x after I run one more time the wannier90.x with the same input. and finally I changed the input of the wannier90 by (I added commands to calculate the wannier functions, the bands and the hamiltonian): num_bands = 154 num_wann = 84 dis_win_min = -26.d0 dis_win_max = 11.d0 dis_froz_min = -3.5d0 dis_froz_max = 0.0d0 dis_num_iter = 50000 num_iter = 50000 num_print_cycles = 10 search_shells = 64 conv_window = 3 guiding_centres = .true. num_guide_cycles = 1 begin kpoint_path M1 0.0000000000 0.5000000000 0.0000000000 K1 0.6666666667 -0.3333333333 0.0000000000 K1 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 M1 0.0000000000 0.5000000000 0.0000000000 end kpoint_path begin Unit_Cell_Cart ang 9.844 0.0000 0.0000 -4.9220 8.52515403 0.0000 0.0000 0.0000 12.0 end Unit_Cell_Cart begin atoms_cart ang C1 1.229841053 0.709179359 5.949551118 C2 0.003577193 1.417300393 5.971868458 C1 0.006453278 2.843322235 5.981616971 C2 -1.229967481 3.553838312 5.971829025 C1 -1.230087047 4.969845443 5.949447950 C2 -2.461079646 5.682654655 5.953819305 C1 -2.460577041 7.102342988 5.941465227 C2 -3.690326679 7.811854582 5.953792147 C1 3.692094571 0.708569867 5.939801486 C2 2.462694369 1.418753377 5.951481237 C1 2.467689321 2.838561588 6.012420305 C2 1.228679112 3.548967457 6.014926017 C1 1.232952473 4.977177166 6.012008170 C2 0.000867285 5.682686605 5.951142664 C1 0.000642173 7.102386194 5.939523436 C2 -1.229932568 7.812781386 5.930948597 C1 6.154256791 0.709329937 5.948937623 C2 4.921410432 1.418883570 5.951696238 C1 4.916283497 2.838706807 6.013721556 C2 3.691912958 3.529553852 6.086993249 C1 3.690871576 4.970687568 6.411918947 C2 2.443425473 5.691968784 6.086288746 C1 2.457366207 7.097708901 6.013074588 C2 1.230338108 7.812030829 5.951324345 C1 8.614084178 0.701792359 5.982359578 C2 7.380585470 1.417354319 5.971609160 C1 7.377633868 2.843368084 5.982465512 C2 6.155355649 3.548972234 6.017453485 C1 6.150769009 4.977154471 6.016715345 C2 4.940071807 5.691778083 6.091799000 C1 4.926577605 7.097574480 6.016512018 C2 3.692016477 7.815626632 6.017107835 F 3.682906044 4.967145771 7.963469359 end atoms_cart begin projections ang c= 1.229841053, -0.000820641, 5.949551118 : s c= 1.844841053, 1.064179359, 5.949551118 : s c= 0.614841053, 1.064179359, 5.949551118 : s c= 0.006453278, 2.133322235, 5.981616971 : s c= 0.621453278, 3.198322235, 5.981616971 : s c= -0.608546722, 3.198322235, 5.981616971 : s c= -1.230087047, 4.259845443, 5.949447950 : s c= -0.615087047, 5.324845443, 5.949447950 : s c= -1.845087047, 5.324845443, 5.949447950 : s c= -2.460577041, 6.392342988, 5.941465227 : s c= -1.845577041, 7.457342988, 5.941465227 : s c= -3.075577041, 7.457342988, 5.941465227 : s c= 3.692094571, -0.001430133, 5.939801486 : s c= 4.307094571, 1.063569867, 5.939801486 : s c= 3.077094571, 1.063569867, 5.939801486 : s c= 2.467689321, 2.128561588, 6.012420305 : s c= 3.082689321, 3.193561588, 6.012420305 : s c= 1.852689321, 3.193561588, 6.012420305 : s c= 1.232952473, 4.267177166, 6.012008170 : s c= 1.847952473, 5.332177166, 6.012008170 : s c= 0.617952473, 5.332177166, 6.012008170 : s c= 0.000642173, 6.392386194, 5.939523436 : s c= 0.615642173, 7.457386194, 5.939523436 : s c= -0.614357827, 7.457386194, 5.939523436 : s c= 6.154256791, -0.000670063, 5.948937623 : s c= 6.769256791, 1.064329937, 5.948937623 : s c= 5.539256791, 1.064329937, 5.948937623 : s c= 4.916283497, 2.128706807, 6.013721556 : s c= 5.531283497, 3.193706807, 6.013721556 : s c= 4.301283497, 3.193706807, 6.013721556 : s c= 3.690871576, 4.260687568, 6.212820252 : s c= 4.305871576, 5.325687568, 6.212820252 : s c= 3.075871576, 5.325687568, 6.212820252 : s c= 2.457366207, 6.387708901, 6.013074588 : s c= 3.072366207, 7.452708901, 6.013074588 : s c= 1.842366207, 7.452708901, 6.013074588 : s c= 8.614084178, -0.008207641, 5.982359578 : s c= 9.229084178, 1.056792359, 5.982359578 : s c= 7.999084178, 1.056792359, 5.982359578 : s c= 7.377633868, 2.133368084, 5.982465512 : s c= 7.992633868, 3.198368084, 5.982465512 : s c= 6.762633868, 3.198368084, 5.982465512 : s c= 6.150769009, 4.267154471, 6.016715345 : s c= 6.765769009, 5.332154471, 6.016715345 : s c= 5.535769009, 5.332154471, 6.016715345 : s c= 4.926577605, 6.387574480, 6.016512018 : s c= 5.541577605, 7.452574480, 6.016512018 : s c= 4.311577605, 7.452574480, 6.016512018 : s c= 1.229841053, 0.709179359, 5.949551118 : pz c= 0.003577193, 1.417300393, 5.971868458 : pz c= 0.006453278, 2.843322235, 5.981616971 : pz c= -1.229967481, 3.553838312, 5.971829025 : pz c= -1.230087047, 4.969845443, 5.949447950 : pz c= -2.461079646, 5.682654655, 5.953819305 : pz c= -2.460577041, 7.102342988, 5.941465227 : pz c= -3.690326679, 7.811854582, 5.953792147 : pz c= 3.692094571, 0.708569867, 5.939801486 : pz c= 2.462694369, 1.418753377, 5.951481237 : pz c= 2.467689321, 2.838561588, 6.012420305 : pz c= 1.228679112, 3.548967457, 6.014926017 : pz c= 1.232952473, 4.977177166, 6.012008170 : pz c= 0.000867285, 5.682686605, 5.951142664 : pz c= 0.000642173, 7.102386194, 5.939523436 : pz c= -1.229932568, 7.812781386, 5.930948597 : pz c= 6.154256791, 0.709329937, 5.948937623 : pz c= 4.921410432, 1.418883570, 5.951696238 : pz c= 4.916283497, 2.838706807, 6.013721556 : pz c= 3.691912958, 3.529553852, 6.086993249 : pz c= 3.690871576, 4.970687568, 6.411918947 : pz c= 2.443425473, 5.691968784, 6.086288746 : pz c= 2.457366207, 7.097708901, 6.013074588 : pz c= 1.230338108, 7.812030829, 5.951324345 : pz c= 8.614084178, 0.701792359, 5.982359578 : pz c= 7.380585470, 1.417354319, 5.971609160 : pz c= 7.377633868, 2.843368084, 5.982465512 : pz c= 6.155355649, 3.548972234, 6.017453485 : pz c= 6.150769009, 4.977154471, 6.016715345 : pz c= 4.940071807, 5.691778083, 6.091799000 : pz c= 4.926577605, 7.097574480, 6.016512018 : pz c= 3.692016477, 7.815626632, 6.017107835 : pz c= 3.682906044, 4.967145771, 7.963469359 : pz c= 3.682906044, 4.967145771, 7.963469359 : s c= 3.682906044, 4.967145771, 7.963469359 : px c= 3.682906044, 4.967145771, 7.963469359 : py end projections mp_grid : 8 8 1 begin kpoints 0.000 0.000 0.000 0.015625 0.125 0.000 0.000 0.015625 0.250 0.000 0.000 0.015625 0.375 0.000 0.000 0.015625 0.500 0.000 0.000 0.015625 0.625 0.000 0.000 0.015625 0.750 0.000 0.000 0.015625 0.875 0.000 0.000 0.015625 0.000 0.125 0.000 0.015625 0.125 0.125 0.000 0.015625 0.250 0.125 0.000 0.015625 0.375 0.125 0.000 0.015625 0.500 0.125 0.000 0.015625 0.625 0.125 0.000 0.015625 0.750 0.125 0.000 0.015625 0.875 0.125 0.000 0.015625 0.000 0.250 0.000 0.015625 0.125 0.250 0.000 0.015625 0.250 0.250 0.000 0.015625 0.375 0.250 0.000 0.015625 0.500 0.250 0.000 0.015625 0.625 0.250 0.000 0.015625 0.750 0.250 0.000 0.015625 0.875 0.250 0.000 0.015625 0.000 0.375 0.000 0.015625 0.125 0.375 0.000 0.015625 0.250 0.375 0.000 0.015625 0.375 0.375 0.000 0.015625 0.500 0.375 0.000 0.015625 0.625 0.375 0.000 0.015625 0.750 0.375 0.000 0.015625 0.875 0.375 0.000 0.015625 0.000 0.500 0.000 0.015625 0.125 0.500 0.000 0.015625 0.250 0.500 0.000 0.015625 0.375 0.500 0.000 0.015625 0.500 0.500 0.000 0.015625 0.625 0.500 0.000 0.015625 0.750 0.500 0.000 0.015625 0.875 0.500 0.000 0.015625 0.000 0.625 0.000 0.015625 0.125 0.625 0.000 0.015625 0.250 0.625 0.000 0.015625 0.375 0.625 0.000 0.015625 0.500 0.625 0.000 0.015625 0.625 0.625 0.000 0.015625 0.750 0.625 0.000 0.015625 0.875 0.625 0.000 0.015625 0.000 0.750 0.000 0.015625 0.125 0.750 0.000 0.015625 0.250 0.750 0.000 0.015625 0.375 0.750 0.000 0.015625 0.500 0.750 0.000 0.015625 0.625 0.750 0.000 0.015625 0.750 0.750 0.000 0.015625 0.875 0.750 0.000 0.015625 0.000 0.875 0.000 0.015625 0.125 0.875 0.000 0.015625 0.250 0.875 0.000 0.015625 0.375 0.875 0.000 0.015625 0.500 0.875 0.000 0.015625 0.625 0.875 0.000 0.015625 0.750 0.875 0.000 0.015625 0.875 0.875 0.000 0.015625 End Kpoints restart=default fermi_energy=-1.707311 hr_plot=.true. write_r2mn=.true. bands_plot=.true. wannier_plot = .true. wannier_plot_supercell = 1 And run it in wannier90.x _______________________________________________ Wannier mailing list [email protected] http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
