[Wannier] Fwd: Incompatibility between Wannier Functions and Hamiltonian
robert.guzman
guzmanar at cab.cnea.gov.ar
Thu Nov 27 13:55:49 CET 2014
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" <guzmanar at cab.cnea.gov.ar>
Destinatario: wannier at quantum-espresso.org
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
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