From riemann.derakhshan at gmail.com Wed Oct 12 10:20:13 2016 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Wed, 12 Oct 2016 11:50:13 +0330 Subject: [Wannier] TB hopping integral from Wannier90 Message-ID: Dear Users and developers, I've done the wannier90 calculations for extracting TB parameters of graphene as a toy example. I've put only P_z in each carbon atoms (Two P_z orbitals in the unit cell). I've done the calculations without any warning and error. But now I have two question about the output of Wannier90 package as listed below. 1. Real space hopping integrals and Onsite terms are stored in a seedname_hr.dat file, what is the energy unit for this hopping and Onsite values ( Ry or eV?)? 2. Since I've interested in the hopping and Onsite terms in the original unit cell, I've found them in my seedname_hr.dat file as below: 0 0 0 1 1 -1.662862 0.000000 0 0 0 2 1 -2.796273 0.000000 0 0 0 1 2 -2.796273 0.000000 0 0 0 2 2 -1.662863 0.000000 now my question is this, which of above rows corresponding to the Onsite term and hopping between P_z orbitals (V_pp\pi)? It would be a great help if You give me a detailed guidance about my questions and I'll appreciate it. Herewith I've attached my QE and Wannier90 input files. Sincerely Yours Riemann ==================================== SCF INPUT ========================================================================= &CONTROL calculation = 'scf' , wf_collect = .true. , outdir = './' , pseudo_dir = './' , prefix = 'calc' , verbosity = 'high' , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 4, celldm(1) = 4.6509939378d0, celldm(3) = 8.1261173411d0, nat = 2, ntyp = 1, input_dft = 'PBE', ecutwfc = 60.0d0 , occupations = 'smearing' , degauss = 0.002000d0 , smearing = 'gaussian' , / &ELECTRONS conv_thr = 1.0e-8, mixing_mode = 'plain' , mixing_beta = 0.200d0 , diagonalization = 'david' , / ATOMIC_SPECIES C 12.01070 C.rel-pbe-nc.UPF ATOMIC_POSITIONS {alat} C 0.0000000000d0 0.0000000000d0 4.0630586706d0 C 0.5000000000d0 0.2886751346d0 4.0630586706d0 K_POINTS automatic 12 12 1 0 0 0 ======================================== NSCF INPUT ================================================================= &CONTROL calculation = 'nscf' , wf_collect = .true. , outdir = './' , pseudo_dir = './' , prefix = 'calc' , verbosity = 'high' , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 4, celldm(1) = 4.6509939378d0, celldm(3) = 8.1261173411d0, nat = 2, ntyp = 1, nbnd = 20, input_dft = 'PBE', ecutwfc = 60.0d0 , occupations = 'smearing' , degauss = 0.002000d0 , smearing = 'gaussian' , / &ELECTRONS conv_thr = 1.0e-8, mixing_mode = 'plain' , mixing_beta = 0.200d0 , diagonalization = 'david' , / ATOMIC_SPECIES C 12.01070 C.rel-pbe-nc.UPF ATOMIC_POSITIONS {alat} C 0.0000000000d0 0.0000000000d0 4.0630586706d0 C 0.5000000000d0 0.2886751346d0 4.0630586706d0 K_POINTS crystal 144 0.00000000 0.00000000 0.00000000 6.944444e-03 0.00000000 0.08333333 0.00000000 6.944444e-03 0.00000000 0.16666667 0.00000000 6.944444e-03 0.00000000 0.25000000 0.00000000 6.944444e-03 0.00000000 0.33333333 0.00000000 6.944444e-03 0.00000000 0.41666667 0.00000000 6.944444e-03 0.00000000 0.50000000 0.00000000 6.944444e-03 0.00000000 0.58333333 0.00000000 6.944444e-03 0.00000000 0.66666667 0.00000000 6.944444e-03 0.00000000 0.75000000 0.00000000 6.944444e-03 0.00000000 0.83333333 0.00000000 6.944444e-03 0.00000000 0.91666667 0.00000000 6.944444e-03 0.08333333 0.00000000 0.00000000 6.944444e-03 0.08333333 0.08333333 0.00000000 6.944444e-03 0.08333333 0.16666667 0.00000000 6.944444e-03 0.08333333 0.25000000 0.00000000 6.944444e-03 0.08333333 0.33333333 0.00000000 6.944444e-03 0.08333333 0.41666667 0.00000000 6.944444e-03 0.08333333 0.50000000 0.00000000 6.944444e-03 0.08333333 0.58333333 0.00000000 6.944444e-03 0.08333333 0.66666667 0.00000000 6.944444e-03 0.08333333 0.75000000 0.00000000 6.944444e-03 0.08333333 0.83333333 0.00000000 6.944444e-03 0.08333333 0.91666667 0.00000000 6.944444e-03 0.16666667 0.00000000 0.00000000 6.944444e-03 0.16666667 0.08333333 0.00000000 6.944444e-03 0.16666667 0.16666667 0.00000000 6.944444e-03 0.16666667 0.25000000 0.00000000 6.944444e-03 0.16666667 0.33333333 0.00000000 6.944444e-03 0.16666667 0.41666667 0.00000000 6.944444e-03 0.16666667 0.50000000 0.00000000 6.944444e-03 0.16666667 0.58333333 0.00000000 6.944444e-03 0.16666667 0.66666667 0.00000000 6.944444e-03 0.16666667 0.75000000 0.00000000 6.944444e-03 0.16666667 0.83333333 0.00000000 6.944444e-03 0.16666667 0.91666667 0.00000000 6.944444e-03 0.25000000 0.00000000 0.00000000 6.944444e-03 0.25000000 0.08333333 0.00000000 6.944444e-03 0.25000000 0.16666667 0.00000000 6.944444e-03 0.25000000 0.25000000 0.00000000 6.944444e-03 0.25000000 0.33333333 0.00000000 6.944444e-03 0.25000000 0.41666667 0.00000000 6.944444e-03 0.25000000 0.50000000 0.00000000 6.944444e-03 0.25000000 0.58333333 0.00000000 6.944444e-03 0.25000000 0.66666667 0.00000000 6.944444e-03 0.25000000 0.75000000 0.00000000 6.944444e-03 0.25000000 0.83333333 0.00000000 6.944444e-03 0.25000000 0.91666667 0.00000000 6.944444e-03 0.33333333 0.00000000 0.00000000 6.944444e-03 0.33333333 0.08333333 0.00000000 6.944444e-03 0.33333333 0.16666667 0.00000000 6.944444e-03 0.33333333 0.25000000 0.00000000 6.944444e-03 0.33333333 0.33333333 0.00000000 6.944444e-03 0.33333333 0.41666667 0.00000000 6.944444e-03 0.33333333 0.50000000 0.00000000 6.944444e-03 0.33333333 0.58333333 0.00000000 6.944444e-03 0.33333333 0.66666667 0.00000000 6.944444e-03 0.33333333 0.75000000 0.00000000 6.944444e-03 0.33333333 0.83333333 0.00000000 6.944444e-03 0.33333333 0.91666667 0.00000000 6.944444e-03 0.41666667 0.00000000 0.00000000 6.944444e-03 0.41666667 0.08333333 0.00000000 6.944444e-03 0.41666667 0.16666667 0.00000000 6.944444e-03 0.41666667 0.25000000 0.00000000 6.944444e-03 0.41666667 0.33333333 0.00000000 6.944444e-03 0.41666667 0.41666667 0.00000000 6.944444e-03 0.41666667 0.50000000 0.00000000 6.944444e-03 0.41666667 0.58333333 0.00000000 6.944444e-03 0.41666667 0.66666667 0.00000000 6.944444e-03 0.41666667 0.75000000 0.00000000 6.944444e-03 0.41666667 0.83333333 0.00000000 6.944444e-03 0.41666667 0.91666667 0.00000000 6.944444e-03 0.50000000 0.00000000 0.00000000 6.944444e-03 0.50000000 0.08333333 0.00000000 6.944444e-03 0.50000000 0.16666667 0.00000000 6.944444e-03 0.50000000 0.25000000 0.00000000 6.944444e-03 0.50000000 0.33333333 0.00000000 6.944444e-03 0.50000000 0.41666667 0.00000000 6.944444e-03 0.50000000 0.50000000 0.00000000 6.944444e-03 0.50000000 0.58333333 0.00000000 6.944444e-03 0.50000000 0.66666667 0.00000000 6.944444e-03 0.50000000 0.75000000 0.00000000 6.944444e-03 0.50000000 0.83333333 0.00000000 6.944444e-03 0.50000000 0.91666667 0.00000000 6.944444e-03 0.58333333 0.00000000 0.00000000 6.944444e-03 0.58333333 0.08333333 0.00000000 6.944444e-03 0.58333333 0.16666667 0.00000000 6.944444e-03 0.58333333 0.25000000 0.00000000 6.944444e-03 0.58333333 0.33333333 0.00000000 6.944444e-03 0.58333333 0.41666667 0.00000000 6.944444e-03 0.58333333 0.50000000 0.00000000 6.944444e-03 0.58333333 0.58333333 0.00000000 6.944444e-03 0.58333333 0.66666667 0.00000000 6.944444e-03 0.58333333 0.75000000 0.00000000 6.944444e-03 0.58333333 0.83333333 0.00000000 6.944444e-03 0.58333333 0.91666667 0.00000000 6.944444e-03 0.66666667 0.00000000 0.00000000 6.944444e-03 0.66666667 0.08333333 0.00000000 6.944444e-03 0.66666667 0.16666667 0.00000000 6.944444e-03 0.66666667 0.25000000 0.00000000 6.944444e-03 0.66666667 0.33333333 0.00000000 6.944444e-03 0.66666667 0.41666667 0.00000000 6.944444e-03 0.66666667 0.50000000 0.00000000 6.944444e-03 0.66666667 0.58333333 0.00000000 6.944444e-03 0.66666667 0.66666667 0.00000000 6.944444e-03 0.66666667 0.75000000 0.00000000 6.944444e-03 0.66666667 0.83333333 0.00000000 6.944444e-03 0.66666667 0.91666667 0.00000000 6.944444e-03 0.75000000 0.00000000 0.00000000 6.944444e-03 0.75000000 0.08333333 0.00000000 6.944444e-03 0.75000000 0.16666667 0.00000000 6.944444e-03 0.75000000 0.25000000 0.00000000 6.944444e-03 0.75000000 0.33333333 0.00000000 6.944444e-03 0.75000000 0.41666667 0.00000000 6.944444e-03 0.75000000 0.50000000 0.00000000 6.944444e-03 0.75000000 0.58333333 0.00000000 6.944444e-03 0.75000000 0.66666667 0.00000000 6.944444e-03 0.75000000 0.75000000 0.00000000 6.944444e-03 0.75000000 0.83333333 0.00000000 6.944444e-03 0.75000000 0.91666667 0.00000000 6.944444e-03 0.83333333 0.00000000 0.00000000 6.944444e-03 0.83333333 0.08333333 0.00000000 6.944444e-03 0.83333333 0.16666667 0.00000000 6.944444e-03 0.83333333 0.25000000 0.00000000 6.944444e-03 0.83333333 0.33333333 0.00000000 6.944444e-03 0.83333333 0.41666667 0.00000000 6.944444e-03 0.83333333 0.50000000 0.00000000 6.944444e-03 0.83333333 0.58333333 0.00000000 6.944444e-03 0.83333333 0.66666667 0.00000000 6.944444e-03 0.83333333 0.75000000 0.00000000 6.944444e-03 0.83333333 0.83333333 0.00000000 6.944444e-03 0.83333333 0.91666667 0.00000000 6.944444e-03 0.91666667 0.00000000 0.00000000 6.944444e-03 0.91666667 0.08333333 0.00000000 6.944444e-03 0.91666667 0.16666667 0.00000000 6.944444e-03 0.91666667 0.25000000 0.00000000 6.944444e-03 0.91666667 0.33333333 0.00000000 6.944444e-03 0.91666667 0.41666667 0.00000000 6.944444e-03 0.91666667 0.50000000 0.00000000 6.944444e-03 0.91666667 0.58333333 0.00000000 6.944444e-03 0.91666667 0.66666667 0.00000000 6.944444e-03 0.91666667 0.75000000 0.00000000 6.944444e-03 0.91666667 0.83333333 0.00000000 6.944444e-03 0.91666667 0.91666667 0.00000000 6.944444e-03 ======================================== .Win INPUT ================================================================= num_bands = 20 num_wann = 2 num_iter = 200 hr_plot = .true. bands_plot = true begin kpoint_path G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 0.0000000000 0.0000000000 M 0.5000000000 0.0000000000 0.0000000000 K 0.3333333333 0.3333333333 0.0000000000 K 0.3333333333 0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 end kpoint_path Begin Atoms_Frac C1 0.0000000 0.0000000 0.5000000 C2 0.6666667 0.3333333 0.5000000 End Atoms_Frac Begin Projections C1:pz C2:pz End Projections Begin Unit_Cell_Cart bohr 4.650993937800000E+000 0.000000000000000E+000 0.000000000000000E+000 -2.325496968900000E+000 4.027878902982507E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 3.779452249130756E+001 End Unit_Cell_Cart mp_grid = 12 12 1 begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.08333333 0.00000000 0.00000000 0.16666667 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.33333333 0.00000000 0.00000000 0.41666667 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.58333333 0.00000000 0.00000000 0.66666667 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 0.83333333 0.00000000 0.00000000 0.91666667 0.00000000 0.08333333 0.00000000 0.00000000 0.08333333 0.08333333 0.00000000 0.08333333 0.16666667 0.00000000 0.08333333 0.25000000 0.00000000 0.08333333 0.33333333 0.00000000 0.08333333 0.41666667 0.00000000 0.08333333 0.50000000 0.00000000 0.08333333 0.58333333 0.00000000 0.08333333 0.66666667 0.00000000 0.08333333 0.75000000 0.00000000 0.08333333 0.83333333 0.00000000 0.08333333 0.91666667 0.00000000 0.16666667 0.00000000 0.00000000 0.16666667 0.08333333 0.00000000 0.16666667 0.16666667 0.00000000 0.16666667 0.25000000 0.00000000 0.16666667 0.33333333 0.00000000 0.16666667 0.41666667 0.00000000 0.16666667 0.50000000 0.00000000 0.16666667 0.58333333 0.00000000 0.16666667 0.66666667 0.00000000 0.16666667 0.75000000 0.00000000 0.16666667 0.83333333 0.00000000 0.16666667 0.91666667 0.00000000 0.25000000 0.00000000 0.00000000 0.25000000 0.08333333 0.00000000 0.25000000 0.16666667 0.00000000 0.25000000 0.25000000 0.00000000 0.25000000 0.33333333 0.00000000 0.25000000 0.41666667 0.00000000 0.25000000 0.50000000 0.00000000 0.25000000 0.58333333 0.00000000 0.25000000 0.66666667 0.00000000 0.25000000 0.75000000 0.00000000 0.25000000 0.83333333 0.00000000 0.25000000 0.91666667 0.00000000 0.33333333 0.00000000 0.00000000 0.33333333 0.08333333 0.00000000 0.33333333 0.16666667 0.00000000 0.33333333 0.25000000 0.00000000 0.33333333 0.33333333 0.00000000 0.33333333 0.41666667 0.00000000 0.33333333 0.50000000 0.00000000 0.33333333 0.58333333 0.00000000 0.33333333 0.66666667 0.00000000 0.33333333 0.75000000 0.00000000 0.33333333 0.83333333 0.00000000 0.33333333 0.91666667 0.00000000 0.41666667 0.00000000 0.00000000 0.41666667 0.08333333 0.00000000 0.41666667 0.16666667 0.00000000 0.41666667 0.25000000 0.00000000 0.41666667 0.33333333 0.00000000 0.41666667 0.41666667 0.00000000 0.41666667 0.50000000 0.00000000 0.41666667 0.58333333 0.00000000 0.41666667 0.66666667 0.00000000 0.41666667 0.75000000 0.00000000 0.41666667 0.83333333 0.00000000 0.41666667 0.91666667 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.08333333 0.00000000 0.50000000 0.16666667 0.00000000 0.50000000 0.25000000 0.00000000 0.50000000 0.33333333 0.00000000 0.50000000 0.41666667 0.00000000 0.50000000 0.50000000 0.00000000 0.50000000 0.58333333 0.00000000 0.50000000 0.66666667 0.00000000 0.50000000 0.75000000 0.00000000 0.50000000 0.83333333 0.00000000 0.50000000 0.91666667 0.00000000 0.58333333 0.00000000 0.00000000 0.58333333 0.08333333 0.00000000 0.58333333 0.16666667 0.00000000 0.58333333 0.25000000 0.00000000 0.58333333 0.33333333 0.00000000 0.58333333 0.41666667 0.00000000 0.58333333 0.50000000 0.00000000 0.58333333 0.58333333 0.00000000 0.58333333 0.66666667 0.00000000 0.58333333 0.75000000 0.00000000 0.58333333 0.83333333 0.00000000 0.58333333 0.91666667 0.00000000 0.66666667 0.00000000 0.00000000 0.66666667 0.08333333 0.00000000 0.66666667 0.16666667 0.00000000 0.66666667 0.25000000 0.00000000 0.66666667 0.33333333 0.00000000 0.66666667 0.41666667 0.00000000 0.66666667 0.50000000 0.00000000 0.66666667 0.58333333 0.00000000 0.66666667 0.66666667 0.00000000 0.66666667 0.75000000 0.00000000 0.66666667 0.83333333 0.00000000 0.66666667 0.91666667 0.00000000 0.75000000 0.00000000 0.00000000 0.75000000 0.08333333 0.00000000 0.75000000 0.16666667 0.00000000 0.75000000 0.25000000 0.00000000 0.75000000 0.33333333 0.00000000 0.75000000 0.41666667 0.00000000 0.75000000 0.50000000 0.00000000 0.75000000 0.58333333 0.00000000 0.75000000 0.66666667 0.00000000 0.75000000 0.75000000 0.00000000 0.75000000 0.83333333 0.00000000 0.75000000 0.91666667 0.00000000 0.83333333 0.00000000 0.00000000 0.83333333 0.08333333 0.00000000 0.83333333 0.16666667 0.00000000 0.83333333 0.25000000 0.00000000 0.83333333 0.33333333 0.00000000 0.83333333 0.41666667 0.00000000 0.83333333 0.50000000 0.00000000 0.83333333 0.58333333 0.00000000 0.83333333 0.66666667 0.00000000 0.83333333 0.75000000 0.00000000 0.83333333 0.83333333 0.00000000 0.83333333 0.91666667 0.00000000 0.91666667 0.00000000 0.00000000 0.91666667 0.08333333 0.00000000 0.91666667 0.16666667 0.00000000 0.91666667 0.25000000 0.00000000 0.91666667 0.33333333 0.00000000 0.91666667 0.41666667 0.00000000 0.91666667 0.50000000 0.00000000 0.91666667 0.58333333 0.00000000 0.91666667 0.66666667 0.00000000 0.91666667 0.75000000 0.00000000 0.91666667 0.83333333 0.00000000 0.91666667 0.91666667 0.00000000 End Kpoints -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack -------------- next part -------------- An HTML attachment was scrubbed... URL: From nickpapior at gmail.com Wed Oct 12 17:46:08 2016 From: nickpapior at gmail.com (Nick Papior) Date: Wed, 12 Oct 2016 17:46:08 +0200 Subject: [Wannier] TB hopping integral from Wannier90 In-Reply-To: References: Message-ID: On 12 Oct 2016 4:41 pm, "Riemann Derakhshan" wrote: > > Dear Users and developers, > > I've done the wannier90 calculations for extracting TB parameters of graphene as a toy example. I've put only P_z in each carbon atoms (Two P_z orbitals in the unit cell). > > I've done the calculations without any warning and error. But now I have two question about the output of Wannier90 package as listed below. > > 1. Real space hopping integrals and Onsite terms are stored in a seedname_hr.dat file, what is the energy unit for this hopping and Onsite values ( Ry or eV?)? The wannier90 user guide says that energy units are always in eV. (8.1.1) > > 2. Since I've interested in the hopping and Onsite terms in the original unit cell, I've found them in my seedname_hr.dat file as below: > > 0 0 0 1 1 -1.662862 0.000000 > 0 0 0 2 1 -2.796273 0.000000 > 0 0 0 1 2 -2.796273 0.000000 > 0 0 0 2 2 -1.662863 0.000000 > > now my question is this, which of above rows corresponding to the Onsite term and hopping between P_z orbitals (V_pp\pi)? The Hamiltonian output file is described in sec. 8.18, and give information about the meaning of each number on the lines. Specifically the first line you quote corresponds to: 1-3 the integer lattice vector offsets, 4-5, the m and n indices, in order of your projections, 6-7 the real and imaginary part of the Hamiltonian elements. On site H are then lines with : 0 0 0 m m Hr Hi The rest should follow. > > It would be a great help if You give me a detailed guidance about my questions and I'll appreciate it. Herewith I've attached my QE and Wannier90 input files. > > Sincerely Yours > Riemann > > ==================================== SCF INPUT ========================================================================= > &CONTROL > calculation = 'scf' , > wf_collect = .true. , > outdir = './' , > pseudo_dir = './' , > prefix = 'calc' , > verbosity = 'high' , > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.6509939378d0, > celldm(3) = 8.1261173411d0, > nat = 2, > ntyp = 1, > input_dft = 'PBE', > ecutwfc = 60.0d0 , > occupations = 'smearing' , > degauss = 0.002000d0 , > smearing = 'gaussian' , > / > &ELECTRONS > conv_thr = 1.0e-8, > mixing_mode = 'plain' , > mixing_beta = 0.200d0 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > C 12.01070 C.rel-pbe-nc.UPF > ATOMIC_POSITIONS {alat} > C 0.0000000000d0 0.0000000000d0 4.0630586706d0 > C 0.5000000000d0 0.2886751346d0 4.0630586706d0 > K_POINTS automatic > 12 12 1 0 0 0 > > ======================================== NSCF INPUT ================================================================= > > &CONTROL > calculation = 'nscf' , > wf_collect = .true. , > outdir = './' , > pseudo_dir = './' , > prefix = 'calc' , > verbosity = 'high' , > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.6509939378d0, > celldm(3) = 8.1261173411d0, > nat = 2, > ntyp = 1, > nbnd = 20, > input_dft = 'PBE', > ecutwfc = 60.0d0 , > occupations = 'smearing' , > degauss = 0.002000d0 , > smearing = 'gaussian' , > / > &ELECTRONS > conv_thr = 1.0e-8, > mixing_mode = 'plain' , > mixing_beta = 0.200d0 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > C 12.01070 C.rel-pbe-nc.UPF > ATOMIC_POSITIONS {alat} > C 0.0000000000d0 0.0000000000d0 4.0630586706d0 > C 0.5000000000d0 0.2886751346d0 4.0630586706d0 > K_POINTS crystal > 144 > 0.00000000 0.00000000 0.00000000 6.944444e-03 > 0.00000000 0.08333333 0.00000000 6.944444e-03 > 0.00000000 0.16666667 0.00000000 6.944444e-03 > 0.00000000 0.25000000 0.00000000 6.944444e-03 > 0.00000000 0.33333333 0.00000000 6.944444e-03 > 0.00000000 0.41666667 0.00000000 6.944444e-03 > 0.00000000 0.50000000 0.00000000 6.944444e-03 > 0.00000000 0.58333333 0.00000000 6.944444e-03 > 0.00000000 0.66666667 0.00000000 6.944444e-03 > 0.00000000 0.75000000 0.00000000 6.944444e-03 > 0.00000000 0.83333333 0.00000000 6.944444e-03 > 0.00000000 0.91666667 0.00000000 6.944444e-03 > 0.08333333 0.00000000 0.00000000 6.944444e-03 > 0.08333333 0.08333333 0.00000000 6.944444e-03 > 0.08333333 0.16666667 0.00000000 6.944444e-03 > 0.08333333 0.25000000 0.00000000 6.944444e-03 > 0.08333333 0.33333333 0.00000000 6.944444e-03 > 0.08333333 0.41666667 0.00000000 6.944444e-03 > 0.08333333 0.50000000 0.00000000 6.944444e-03 > 0.08333333 0.58333333 0.00000000 6.944444e-03 > 0.08333333 0.66666667 0.00000000 6.944444e-03 > 0.08333333 0.75000000 0.00000000 6.944444e-03 > 0.08333333 0.83333333 0.00000000 6.944444e-03 > 0.08333333 0.91666667 0.00000000 6.944444e-03 > 0.16666667 0.00000000 0.00000000 6.944444e-03 > 0.16666667 0.08333333 0.00000000 6.944444e-03 > 0.16666667 0.16666667 0.00000000 6.944444e-03 > 0.16666667 0.25000000 0.00000000 6.944444e-03 > 0.16666667 0.33333333 0.00000000 6.944444e-03 > 0.16666667 0.41666667 0.00000000 6.944444e-03 > 0.16666667 0.50000000 0.00000000 6.944444e-03 > 0.16666667 0.58333333 0.00000000 6.944444e-03 > 0.16666667 0.66666667 0.00000000 6.944444e-03 > 0.16666667 0.75000000 0.00000000 6.944444e-03 > 0.16666667 0.83333333 0.00000000 6.944444e-03 > 0.16666667 0.91666667 0.00000000 6.944444e-03 > 0.25000000 0.00000000 0.00000000 6.944444e-03 > 0.25000000 0.08333333 0.00000000 6.944444e-03 > 0.25000000 0.16666667 0.00000000 6.944444e-03 > 0.25000000 0.25000000 0.00000000 6.944444e-03 > 0.25000000 0.33333333 0.00000000 6.944444e-03 > 0.25000000 0.41666667 0.00000000 6.944444e-03 > 0.25000000 0.50000000 0.00000000 6.944444e-03 > 0.25000000 0.58333333 0.00000000 6.944444e-03 > 0.25000000 0.66666667 0.00000000 6.944444e-03 > 0.25000000 0.75000000 0.00000000 6.944444e-03 > 0.25000000 0.83333333 0.00000000 6.944444e-03 > 0.25000000 0.91666667 0.00000000 6.944444e-03 > 0.33333333 0.00000000 0.00000000 6.944444e-03 > 0.33333333 0.08333333 0.00000000 6.944444e-03 > 0.33333333 0.16666667 0.00000000 6.944444e-03 > 0.33333333 0.25000000 0.00000000 6.944444e-03 > 0.33333333 0.33333333 0.00000000 6.944444e-03 > 0.33333333 0.41666667 0.00000000 6.944444e-03 > 0.33333333 0.50000000 0.00000000 6.944444e-03 > 0.33333333 0.58333333 0.00000000 6.944444e-03 > 0.33333333 0.66666667 0.00000000 6.944444e-03 > 0.33333333 0.75000000 0.00000000 6.944444e-03 > 0.33333333 0.83333333 0.00000000 6.944444e-03 > 0.33333333 0.91666667 0.00000000 6.944444e-03 > 0.41666667 0.00000000 0.00000000 6.944444e-03 > 0.41666667 0.08333333 0.00000000 6.944444e-03 > 0.41666667 0.16666667 0.00000000 6.944444e-03 > 0.41666667 0.25000000 0.00000000 6.944444e-03 > 0.41666667 0.33333333 0.00000000 6.944444e-03 > 0.41666667 0.41666667 0.00000000 6.944444e-03 > 0.41666667 0.50000000 0.00000000 6.944444e-03 > 0.41666667 0.58333333 0.00000000 6.944444e-03 > 0.41666667 0.66666667 0.00000000 6.944444e-03 > 0.41666667 0.75000000 0.00000000 6.944444e-03 > 0.41666667 0.83333333 0.00000000 6.944444e-03 > 0.41666667 0.91666667 0.00000000 6.944444e-03 > 0.50000000 0.00000000 0.00000000 6.944444e-03 > 0.50000000 0.08333333 0.00000000 6.944444e-03 > 0.50000000 0.16666667 0.00000000 6.944444e-03 > 0.50000000 0.25000000 0.00000000 6.944444e-03 > 0.50000000 0.33333333 0.00000000 6.944444e-03 > 0.50000000 0.41666667 0.00000000 6.944444e-03 > 0.50000000 0.50000000 0.00000000 6.944444e-03 > 0.50000000 0.58333333 0.00000000 6.944444e-03 > 0.50000000 0.66666667 0.00000000 6.944444e-03 > 0.50000000 0.75000000 0.00000000 6.944444e-03 > 0.50000000 0.83333333 0.00000000 6.944444e-03 > 0.50000000 0.91666667 0.00000000 6.944444e-03 > 0.58333333 0.00000000 0.00000000 6.944444e-03 > 0.58333333 0.08333333 0.00000000 6.944444e-03 > 0.58333333 0.16666667 0.00000000 6.944444e-03 > 0.58333333 0.25000000 0.00000000 6.944444e-03 > 0.58333333 0.33333333 0.00000000 6.944444e-03 > 0.58333333 0.41666667 0.00000000 6.944444e-03 > 0.58333333 0.50000000 0.00000000 6.944444e-03 > 0.58333333 0.58333333 0.00000000 6.944444e-03 > 0.58333333 0.66666667 0.00000000 6.944444e-03 > 0.58333333 0.75000000 0.00000000 6.944444e-03 > 0.58333333 0.83333333 0.00000000 6.944444e-03 > 0.58333333 0.91666667 0.00000000 6.944444e-03 > 0.66666667 0.00000000 0.00000000 6.944444e-03 > 0.66666667 0.08333333 0.00000000 6.944444e-03 > 0.66666667 0.16666667 0.00000000 6.944444e-03 > 0.66666667 0.25000000 0.00000000 6.944444e-03 > 0.66666667 0.33333333 0.00000000 6.944444e-03 > 0.66666667 0.41666667 0.00000000 6.944444e-03 > 0.66666667 0.50000000 0.00000000 6.944444e-03 > 0.66666667 0.58333333 0.00000000 6.944444e-03 > 0.66666667 0.66666667 0.00000000 6.944444e-03 > 0.66666667 0.75000000 0.00000000 6.944444e-03 > 0.66666667 0.83333333 0.00000000 6.944444e-03 > 0.66666667 0.91666667 0.00000000 6.944444e-03 > 0.75000000 0.00000000 0.00000000 6.944444e-03 > 0.75000000 0.08333333 0.00000000 6.944444e-03 > 0.75000000 0.16666667 0.00000000 6.944444e-03 > 0.75000000 0.25000000 0.00000000 6.944444e-03 > 0.75000000 0.33333333 0.00000000 6.944444e-03 > 0.75000000 0.41666667 0.00000000 6.944444e-03 > 0.75000000 0.50000000 0.00000000 6.944444e-03 > 0.75000000 0.58333333 0.00000000 6.944444e-03 > 0.75000000 0.66666667 0.00000000 6.944444e-03 > 0.75000000 0.75000000 0.00000000 6.944444e-03 > 0.75000000 0.83333333 0.00000000 6.944444e-03 > 0.75000000 0.91666667 0.00000000 6.944444e-03 > 0.83333333 0.00000000 0.00000000 6.944444e-03 > 0.83333333 0.08333333 0.00000000 6.944444e-03 > 0.83333333 0.16666667 0.00000000 6.944444e-03 > 0.83333333 0.25000000 0.00000000 6.944444e-03 > 0.83333333 0.33333333 0.00000000 6.944444e-03 > 0.83333333 0.41666667 0.00000000 6.944444e-03 > 0.83333333 0.50000000 0.00000000 6.944444e-03 > 0.83333333 0.58333333 0.00000000 6.944444e-03 > 0.83333333 0.66666667 0.00000000 6.944444e-03 > 0.83333333 0.75000000 0.00000000 6.944444e-03 > 0.83333333 0.83333333 0.00000000 6.944444e-03 > 0.83333333 0.91666667 0.00000000 6.944444e-03 > 0.91666667 0.00000000 0.00000000 6.944444e-03 > 0.91666667 0.08333333 0.00000000 6.944444e-03 > 0.91666667 0.16666667 0.00000000 6.944444e-03 > 0.91666667 0.25000000 0.00000000 6.944444e-03 > 0.91666667 0.33333333 0.00000000 6.944444e-03 > 0.91666667 0.41666667 0.00000000 6.944444e-03 > 0.91666667 0.50000000 0.00000000 6.944444e-03 > 0.91666667 0.58333333 0.00000000 6.944444e-03 > 0.91666667 0.66666667 0.00000000 6.944444e-03 > 0.91666667 0.75000000 0.00000000 6.944444e-03 > 0.91666667 0.83333333 0.00000000 6.944444e-03 > 0.91666667 0.91666667 0.00000000 6.944444e-03 > > ======================================== .Win INPUT ================================================================= > num_bands = 20 > num_wann = 2 > num_iter = 200 > > > hr_plot = .true. > bands_plot = true > > begin kpoint_path > G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 0.0000000000 0.0000000000 > M 0.5000000000 0.0000000000 0.0000000000 K 0.3333333333 0.3333333333 0.0000000000 > K 0.3333333333 0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 > end kpoint_path > > Begin Atoms_Frac > C1 0.0000000 0.0000000 0.5000000 > C2 0.6666667 0.3333333 0.5000000 > End Atoms_Frac > > Begin Projections > C1:pz > C2:pz > End Projections > > Begin Unit_Cell_Cart > bohr > 4.650993937800000E+000 0.000000000000000E+000 0.000000000000000E+000 > -2.325496968900000E+000 4.027878902982507E+000 0.000000000000000E+000 > 0.000000000000000E+000 0.000000000000000E+000 3.779452249130756E+001 > End Unit_Cell_Cart > > mp_grid = 12 12 1 > > begin kpoints > 0.00000000 0.00000000 0.00000000 > 0.00000000 0.08333333 0.00000000 > 0.00000000 0.16666667 0.00000000 > 0.00000000 0.25000000 0.00000000 > 0.00000000 0.33333333 0.00000000 > 0.00000000 0.41666667 0.00000000 > 0.00000000 0.50000000 0.00000000 > 0.00000000 0.58333333 0.00000000 > 0.00000000 0.66666667 0.00000000 > 0.00000000 0.75000000 0.00000000 > 0.00000000 0.83333333 0.00000000 > 0.00000000 0.91666667 0.00000000 > 0.08333333 0.00000000 0.00000000 > 0.08333333 0.08333333 0.00000000 > 0.08333333 0.16666667 0.00000000 > 0.08333333 0.25000000 0.00000000 > 0.08333333 0.33333333 0.00000000 > 0.08333333 0.41666667 0.00000000 > 0.08333333 0.50000000 0.00000000 > 0.08333333 0.58333333 0.00000000 > 0.08333333 0.66666667 0.00000000 > 0.08333333 0.75000000 0.00000000 > 0.08333333 0.83333333 0.00000000 > 0.08333333 0.91666667 0.00000000 > 0.16666667 0.00000000 0.00000000 > 0.16666667 0.08333333 0.00000000 > 0.16666667 0.16666667 0.00000000 > 0.16666667 0.25000000 0.00000000 > 0.16666667 0.33333333 0.00000000 > 0.16666667 0.41666667 0.00000000 > 0.16666667 0.50000000 0.00000000 > 0.16666667 0.58333333 0.00000000 > 0.16666667 0.66666667 0.00000000 > 0.16666667 0.75000000 0.00000000 > 0.16666667 0.83333333 0.00000000 > 0.16666667 0.91666667 0.00000000 > 0.25000000 0.00000000 0.00000000 > 0.25000000 0.08333333 0.00000000 > 0.25000000 0.16666667 0.00000000 > 0.25000000 0.25000000 0.00000000 > 0.25000000 0.33333333 0.00000000 > 0.25000000 0.41666667 0.00000000 > 0.25000000 0.50000000 0.00000000 > 0.25000000 0.58333333 0.00000000 > 0.25000000 0.66666667 0.00000000 > 0.25000000 0.75000000 0.00000000 > 0.25000000 0.83333333 0.00000000 > 0.25000000 0.91666667 0.00000000 > 0.33333333 0.00000000 0.00000000 > 0.33333333 0.08333333 0.00000000 > 0.33333333 0.16666667 0.00000000 > 0.33333333 0.25000000 0.00000000 > 0.33333333 0.33333333 0.00000000 > 0.33333333 0.41666667 0.00000000 > 0.33333333 0.50000000 0.00000000 > 0.33333333 0.58333333 0.00000000 > 0.33333333 0.66666667 0.00000000 > 0.33333333 0.75000000 0.00000000 > 0.33333333 0.83333333 0.00000000 > 0.33333333 0.91666667 0.00000000 > 0.41666667 0.00000000 0.00000000 > 0.41666667 0.08333333 0.00000000 > 0.41666667 0.16666667 0.00000000 > 0.41666667 0.25000000 0.00000000 > 0.41666667 0.33333333 0.00000000 > 0.41666667 0.41666667 0.00000000 > 0.41666667 0.50000000 0.00000000 > 0.41666667 0.58333333 0.00000000 > 0.41666667 0.66666667 0.00000000 > 0.41666667 0.75000000 0.00000000 > 0.41666667 0.83333333 0.00000000 > 0.41666667 0.91666667 0.00000000 > 0.50000000 0.00000000 0.00000000 > 0.50000000 0.08333333 0.00000000 > 0.50000000 0.16666667 0.00000000 > 0.50000000 0.25000000 0.00000000 > 0.50000000 0.33333333 0.00000000 > 0.50000000 0.41666667 0.00000000 > 0.50000000 0.50000000 0.00000000 > 0.50000000 0.58333333 0.00000000 > 0.50000000 0.66666667 0.00000000 > 0.50000000 0.75000000 0.00000000 > 0.50000000 0.83333333 0.00000000 > 0.50000000 0.91666667 0.00000000 > 0.58333333 0.00000000 0.00000000 > 0.58333333 0.08333333 0.00000000 > 0.58333333 0.16666667 0.00000000 > 0.58333333 0.25000000 0.00000000 > 0.58333333 0.33333333 0.00000000 > 0.58333333 0.41666667 0.00000000 > 0.58333333 0.50000000 0.00000000 > 0.58333333 0.58333333 0.00000000 > 0.58333333 0.66666667 0.00000000 > 0.58333333 0.75000000 0.00000000 > 0.58333333 0.83333333 0.00000000 > 0.58333333 0.91666667 0.00000000 > 0.66666667 0.00000000 0.00000000 > 0.66666667 0.08333333 0.00000000 > 0.66666667 0.16666667 0.00000000 > 0.66666667 0.25000000 0.00000000 > 0.66666667 0.33333333 0.00000000 > 0.66666667 0.41666667 0.00000000 > 0.66666667 0.50000000 0.00000000 > 0.66666667 0.58333333 0.00000000 > 0.66666667 0.66666667 0.00000000 > 0.66666667 0.75000000 0.00000000 > 0.66666667 0.83333333 0.00000000 > 0.66666667 0.91666667 0.00000000 > 0.75000000 0.00000000 0.00000000 > 0.75000000 0.08333333 0.00000000 > 0.75000000 0.16666667 0.00000000 > 0.75000000 0.25000000 0.00000000 > 0.75000000 0.33333333 0.00000000 > 0.75000000 0.41666667 0.00000000 > 0.75000000 0.50000000 0.00000000 > 0.75000000 0.58333333 0.00000000 > 0.75000000 0.66666667 0.00000000 > 0.75000000 0.75000000 0.00000000 > 0.75000000 0.83333333 0.00000000 > 0.75000000 0.91666667 0.00000000 > 0.83333333 0.00000000 0.00000000 > 0.83333333 0.08333333 0.00000000 > 0.83333333 0.16666667 0.00000000 > 0.83333333 0.25000000 0.00000000 > 0.83333333 0.33333333 0.00000000 > 0.83333333 0.41666667 0.00000000 > 0.83333333 0.50000000 0.00000000 > 0.83333333 0.58333333 0.00000000 > 0.83333333 0.66666667 0.00000000 > 0.83333333 0.75000000 0.00000000 > 0.83333333 0.83333333 0.00000000 > 0.83333333 0.91666667 0.00000000 > 0.91666667 0.00000000 0.00000000 > 0.91666667 0.08333333 0.00000000 > 0.91666667 0.16666667 0.00000000 > 0.91666667 0.25000000 0.00000000 > 0.91666667 0.33333333 0.00000000 > 0.91666667 0.41666667 0.00000000 > 0.91666667 0.50000000 0.00000000 > 0.91666667 0.58333333 0.00000000 > 0.91666667 0.66666667 0.00000000 > 0.91666667 0.75000000 0.00000000 > 0.91666667 0.83333333 0.00000000 > 0.91666667 0.91666667 0.00000000 > End Kpoints > > -- > PhD. student of Physics > Physics Department of Damghan University > Tel : +98 938 903 6759 > P.O.Box:36716-41167 > Damghan, Iran > > > > Sent with Mailtrack > > _______________________________________________ > 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 riemann.derakhshan at gmail.com Sun Oct 16 09:14:12 2016 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Sun, 16 Oct 2016 10:44:12 +0330 Subject: [Wannier] Extraction of TB papameters plus vdw interaction Message-ID: Dear Wannier90 developer and users, I want to do the extraction of TB parameters from interpolated band. Since I want to extract TB parameters in the presence of vdw interaction, I've modified the Wannier90 example-10 such that vdw included. Additionally graphite.win have been modified as below: num_bands = 20 num_wann = 10 dis_win_max = 19.2d0 dis_froz_max = 9.8d0 dis_num_iter = 300 num_iter = 200 num_print_cycles = 10 num_valence_bands = 16 num_elec_per_state = 1 write_proj = true translate_home_cell = true write_xyz = true write_vdw_data = true hr_plot = .true. guiding_centres = true bands_plot = true begin kpoint_path G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 A 0.0000000000 0.0000000000 0.5000000000 end kpoint_path Begin Atoms_Frac C2 0.0000000000 0.0000000000 0.2500000000 C1 0.0000000000 0.0000000000 0.7500000000 C1 0.3333333333 0.6666666667 0.2500000000 C2 -0.3333333333 -0.6666666667 0.7500000000 End Atoms_Frac Begin Projections C1:sp2;pz C2:pz End Projections Begin Unit_Cell_Cart 2.1304215583 -1.2299994602 0.0000000000 0.0000000000 2.4599989204 0.0000000000 0.0000000000 0.0000000000 6.8000000000 End Unit_Cell_Cart mp_grid : 1 1 1 gamma_only : true begin kpoints 0.0 0.0 0.0 end kpoints After finishing the calculations, By plotting graphite_band.dat, I've faced with 10 horizontal constant lines which don't' depend on wave-vector. Now I have three questions listed below. Since I'm an absolute beginner at Wannier90, so my questions may seem amateur and I'm sorry about that. 1. Is it possible to extract TB parameters from interpolated band in the presence of vdw interaction with Wannier90? 2. Since band structure calculated with wannier90 doesn't depend on wave-vector, accordingly I guess the TB parameters in graphite_hr.dat aren't accurate. am I right? 3. I have a general question, Is it possible to calculate the bandstructure in the presence of vdw interaction through Wannier90 and then extract Tb parameters from interpolated bands? It would be a great help if You give an answer to my questions and I'll appreciate it. Herewith I've attached my Input file for Your consideration. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphite.nscf Type: application/octet-stream Size: 990 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphite.pw2wan Type: application/octet-stream Size: 100 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphite.scf Type: application/octet-stream Size: 1257 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphite.win Type: application/octet-stream Size: 1464 bytes Desc: not available URL: From yunpengwang85 at gmail.com Sun Oct 16 15:32:08 2016 From: yunpengwang85 at gmail.com (Yunpeng Wang) Date: Sun, 16 Oct 2016 09:32:08 -0400 Subject: [Wannier] Extraction of TB papameters plus vdw interaction In-Reply-To: References: Message-ID: > On Oct 16, 2016, at 3:14 AM, Riemann Derakhshan wrote: > > Dear Wannier90 developer and users, > > I want to do the extraction of TB parameters from interpolated band. Since I want to extract TB parameters in the presence of vdw interaction, I've modified the Wannier90 example-10 such that vdw included. > > Additionally graphite.win have been modified as below: > > num_bands = 20 > num_wann = 10 > dis_win_max = 19.2d0 > dis_froz_max = 9.8d0 > dis_num_iter = 300 > num_iter = 200 > num_print_cycles = 10 > > > num_valence_bands = 16 > num_elec_per_state = 1 > write_proj = true > translate_home_cell = true > write_xyz = true > write_vdw_data = true > > > hr_plot = .true. > guiding_centres = true > bands_plot = true > > begin kpoint_path > G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 -0.5000000000 0.0000000000 > M 0.5000000000 -0.5000000000 0.0000000000 K 0.6666666667 -0.3333333333 0.0000000000 > K 0.6666666667 -0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 > G 0.0000000000 0.0000000000 0.0000000000 A 0.0000000000 0.0000000000 0.5000000000 > end kpoint_path > > Begin Atoms_Frac > C2 0.0000000000 0.0000000000 0.2500000000 > C1 0.0000000000 0.0000000000 0.7500000000 > C1 0.3333333333 0.6666666667 0.2500000000 > C2 -0.3333333333 -0.6666666667 0.7500000000 > End Atoms_Frac > > Begin Projections > C1:sp2;pz > C2:pz > End Projections > > Begin Unit_Cell_Cart > 2.1304215583 -1.2299994602 0.0000000000 > 0.0000000000 2.4599989204 0.0000000000 > 0.0000000000 0.0000000000 6.8000000000 > End Unit_Cell_Cart > > mp_grid : 1 1 1 > gamma_only : true > begin kpoints > 0.0 0.0 0.0 > end kpoints > > After finishing the calculations, By plotting graphite_band.dat, I've faced with 10 horizontal constant lines which don't' depend on wave-vector. > > Now I have three questions listed below. Since I'm an absolute beginner at Wannier90, so my questions may seem amateur and I'm sorry about that. > > 1. Is it possible to extract TB parameters from interpolated band in the presence of vdw interaction with Wannier90? > Yes. > 2. Since band structure calculated with wannier90 doesn't depend on wave-vector, accordingly I guess the TB parameters in graphite_hr.dat aren't accurate. am I right? > Yes. That is because you use only Gamma point to construct the wannier functions. > 3. I have a general question, Is it possible to calculate the bandstructure in the presence of vdw interaction through Wannier90 and then extract Tb parameters from interpolated bands? Yes. The tight-binding parameters are just another representation of the Hamiltonian. > > It would be a great help if You give an answer to my questions and I'll appreciate it. > > Herewith I've attached my Input file for Your consideration. > > Sincerely Yours > Riemann > > > > -- > PhD. student of Physics > Physics Department of Damghan University > Tel : +98 938 903 6759 > P.O.Box:36716-41167 > Damghan, Iran > > > > Sent with Mailtrack _______________________________________________ > 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.G.Aziz at pgr.reading.ac.uk Mon Oct 17 15:27:23 2016 From: A.G.Aziz at pgr.reading.ac.uk (Alex Gal Aziz) Date: Mon, 17 Oct 2016 13:27:23 +0000 Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) In-Reply-To: <9BF6AB0D-7616-41FE-A618-BA68F0AA9769@physik.uni-halle.de> References: , <9BF6AB0D-7616-41FE-A618-BA68F0AA9769@physik.uni-halle.de> Message-ID: Thanks for the message, I have done a check with one calculation with BoltzTRAP and Boltzwann using PBE+U. Although the trend seems to be the same, the values are not really the same. The BoltzTRAP calculation gives values about 100 ?V/K higher. Around 500 ?V/K for BoltzTRAP compared to 400 ?V/K for Boltzwann. I believe the error must be on my part, but changing the number of WF doesn't change the result. I have kept the Bandstructure frozen till about 1 eV above the lowest conduction band. Any ideas would be welcome. Thanks Alex Aziz PhD Student University of Reading ________________________________ From: Wannier on behalf of Nicki Frank Hinsche Sent: 01 September 2016 21:38 To: wannier at quantum-espresso.org Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) Hej Ali, this depends heavily on the charge carrier concentration. The difference due to bipolar effects will be way more pronounced at high temperatures and/or low charge carrier concentrations. The size of the gap merely plays a role in the degenerate limit. bests Nicki -------------------------------------------------------- Nicki Frank Hinsche, Dr. rer. nat. HC ?rsted Postdoc CAMd, Technical University of Denmark Fysikvej, Bld. 307, Room 208 2800 Kgs. Lyngby, Denmark Tel.: ++45 45 25 31 84 -------------------------------------------------------- > Message: 1 > Date: Thu, 1 Sep 2016 10:03:04 +0000 > From: Alex Gal Aziz > To: "wannier at quantum-espresso.org" > Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) > Message-ID: > > > Content-Type: text/plain; charset="iso-8859-1" > > I am investigating Cu2ZnSnSe4 and Cu2ZnSnS4. > > > I have been using VASP compiled with Wannier functions to generate the initial projections and then generate the MLWF using the Disentanglement procedure. I have checked the band structures and they look correct with the appropriate band gaps (~1.5 for Cu2ZnSnS4 and 0.9 Cu2ZnSnSe4). > > > When I check the Seebeck using BoltzWann I seem to get similar results in both cases. I am trying to figure out if this seems plausible due to the difference in band gaps. > > > Any suggestions would be welcomed > > > Thanks > > Alex Aziz > > > PhD Student > > Department of Chemistry, University of Reading > Whiteknights, Reading RG6 6AD _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier Wannier Info Page - mailman.qe-forge.org mailman.qe-forge.org To see the collection of prior postings to the list, visit the Wannier Archives. Using Wannier: To post a message to all the list members, send email ... -------------- next part -------------- An HTML attachment was scrubbed... URL: From A.G.Aziz at pgr.reading.ac.uk Mon Oct 17 15:39:44 2016 From: A.G.Aziz at pgr.reading.ac.uk (Alex Gal Aziz) Date: Mon, 17 Oct 2016 13:39:44 +0000 Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) Message-ID: I have done a check for one calculation of the transport calculations with BoltzTRAP and Boltzwann using PBE+U. Although the trend seems to be the same, the values are not really the same. The BoltzTRAP calculation gives Seebeck values about 100 ?V/K higher. Around 500 ?V/K for BoltzTRAP compared to 400 ?V/K for Boltzwann. I believe the error must be on my part, but changing the number of WF doesn't change the result. I have kept the Bandstructure frozen till about 1 eV above the lowest conduction band. Any ideas would be welcome. Thanks Alex Aziz PhD Student University of Reading -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Wed Oct 19 13:46:29 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Wed, 19 Oct 2016 13:46:29 +0200 Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) In-Reply-To: References: <9BF6AB0D-7616-41FE-A618-BA68F0AA9769@physik.uni-halle.de> Message-ID: Dear Alex if the band structure is the same, the results should be comparable. There are two possible sources of difference that come to my mind: 1. The Wannier-interpolated band structure is different (e.g. because the Wannierization is not converged). Did you check if WFs are real, and the interpolated band structure is the same as the one calculated with VASP? 2. The interpolation procedure is different in the two codes. Did you check in both codes that the results do not depend on the density of k-points used for the interpolation/integration? Also, the value that you state is evaluated at which chemical potential and temperature? Giovanni On 10/17/2016 03:27 PM, Alex Gal Aziz wrote: > > Thanks for the message, > > > I have done a check with one calculation with BoltzTRAP and Boltzwann > using PBE+U. Although the trend seems to be the same, the values are > not really the same. The BoltzTRAP calculation gives values about > 100?V/K higher. Around 500?V/K for BoltzTRAP compared to 400?V/K for > Boltzwann. > > > I believe the error must be on my part, but changing the number of WF > doesn't change the result. I have kept the Bandstructure frozen till > about 1 eV above the lowest conduction band. > > > Any ideas would be welcome. > > > Thanks > > > Alex Aziz > > PhD Student > > University of Reading > > > > ------------------------------------------------------------------------ > *From:* Wannier on behalf of > Nicki Frank Hinsche > *Sent:* 01 September 2016 21:38 > *To:* wannier at quantum-espresso.org > *Subject:* [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) > Hej Ali, > > this depends heavily on the charge carrier concentration. The > difference due to bipolar effects will be way more pronounced at high > temperatures and/or low charge carrier concentrations. The size of the > gap merely plays a role in the degenerate limit. > > bests > Nicki > > -------------------------------------------------------- > Nicki Frank Hinsche, Dr. rer. nat. > HC ?rsted Postdoc > CAMd, Technical University of Denmark > Fysikvej, Bld. 307, Room 208 > 2800 Kgs. Lyngby, Denmark > Tel.: ++45 45 25 31 84 > -------------------------------------------------------- > > > Message: 1 > > Date: Thu, 1 Sep 2016 10:03:04 +0000 > > From: Alex Gal Aziz > > To: "wannier at quantum-espresso.org" > > Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) > > Message-ID: > > > > > > > Content-Type: text/plain; charset="iso-8859-1" > > > > I am investigating Cu2ZnSnSe4 and Cu2ZnSnS4. > > > > > > I have been using VASP compiled with Wannier functions to generate > the initial projections and then generate the MLWF using the > Disentanglement procedure. I have checked the band structures and they > look correct with the appropriate band gaps (~1.5 for Cu2ZnSnS4 and > 0.9 Cu2ZnSnSe4). > > > > > > When I check the Seebeck using BoltzWann I seem to get similar > results in both cases. I am trying to figure out if this seems > plausible due to the difference in band gaps. > > > > > > Any suggestions would be welcomed > > > > > > Thanks > > > > Alex Aziz > > > > > > PhD Student > > > > Department of Chemistry, University of Reading > > Whiteknights, Reading RG6 6AD > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > Wannier Info Page - mailman.qe-forge.org > > mailman.qe-forge.org > To see the collection of prior postings to the list, visit the Wannier > Archives. Using Wannier: To post a message to all the list members, > send email ... > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -- Giovanni Pizzi EPFL STI IMX THEOS MED2 1326 Station 9 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From A.G.Aziz at pgr.reading.ac.uk Wed Oct 19 14:38:45 2016 From: A.G.Aziz at pgr.reading.ac.uk (Alex Gal Aziz) Date: Wed, 19 Oct 2016 12:38:45 +0000 Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) In-Reply-To: References: <9BF6AB0D-7616-41FE-A618-BA68F0AA9769@physik.uni-halle.de> , , Message-ID: Thanks for the reply, I gave the value at zero chemical potential and 300 K, apologies for not being clear about that. Initially I checked for convergence by comparing the bandstructures from the Wannier interpolation and the VASP SCF calculation. It seems it is a k-point issue, as I have increased the k-mesh and do achieve a much better agreement (A valuable lesson for me). Your help and suggestions are much appreciated. With Regards Alex Aziz ________________________________ From: Wannier on behalf of Giovanni Pizzi Sent: 19 October 2016 12:46 To: wannier at quantum-espresso.org Subject: Re: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) Dear Alex if the band structure is the same, the results should be comparable. There are two possible sources of difference that come to my mind: 1. The Wannier-interpolated band structure is different (e.g. because the Wannierization is not converged). Did you check if WFs are real, and the interpolated band structure is the same as the one calculated with VASP? 2. The interpolation procedure is different in the two codes. Did you check in both codes that the results do not depend on the density of k-points used for the interpolation/integration? Also, the value that you state is evaluated at which chemical potential and temperature? Giovanni On 10/17/2016 03:27 PM, Alex Gal Aziz wrote: Thanks for the message, I have done a check with one calculation with BoltzTRAP and Boltzwann using PBE+U. Although the trend seems to be the same, the values are not really the same. The BoltzTRAP calculation gives values about 100 ?V/K higher. Around 500 ?V/K for BoltzTRAP compared to 400 ?V/K for Boltzwann. I believe the error must be on my part, but changing the number of WF doesn't change the result. I have kept the Bandstructure frozen till about 1 eV above the lowest conduction band. Any ideas would be welcome. Thanks Alex Aziz PhD Student University of Reading ________________________________ From: Wannier on behalf of Nicki Frank Hinsche Sent: 01 September 2016 21:38 To: wannier at quantum-espresso.org Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) Hej Ali, this depends heavily on the charge carrier concentration. The difference due to bipolar effects will be way more pronounced at high temperatures and/or low charge carrier concentrations. The size of the gap merely plays a role in the degenerate limit. bests Nicki -------------------------------------------------------- Nicki Frank Hinsche, Dr. rer. nat. HC ?rsted Postdoc CAMd, Technical University of Denmark Fysikvej, Bld. 307, Room 208 2800 Kgs. Lyngby, Denmark Tel.: ++45 45 25 31 84 -------------------------------------------------------- > Message: 1 > Date: Thu, 1 Sep 2016 10:03:04 +0000 > From: Alex Gal Aziz > To: "wannier at quantum-espresso.org" > Subject: [Wannier] Cu2ZnSnSe and Cu2ZnSnS (Boltzwann Calculations) > Message-ID: > > > Content-Type: text/plain; charset="iso-8859-1" > > I am investigating Cu2ZnSnSe4 and Cu2ZnSnS4. > > > I have been using VASP compiled with Wannier functions to generate the initial projections and then generate the MLWF using the Disentanglement procedure. I have checked the band structures and they look correct with the appropriate band gaps (~1.5 for Cu2ZnSnS4 and 0.9 Cu2ZnSnSe4). > > > When I check the Seebeck using BoltzWann I seem to get similar results in both cases. I am trying to figure out if this seems plausible due to the difference in band gaps. > > > Any suggestions would be welcomed > > > Thanks > > Alex Aziz > > > PhD Student > > Department of Chemistry, University of Reading > Whiteknights, Reading RG6 6AD _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier Wannier Info Page - mailman.qe-forge.org mailman.qe-forge.org To see the collection of prior postings to the list, visit the Wannier Archives. Using Wannier: To post a message to all the list members, send email ... _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -- Giovanni Pizzi EPFL STI IMX THEOS MED2 1326 Station 9 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From riemann.derakhshan at gmail.com Fri Oct 21 09:22:47 2016 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Fri, 21 Oct 2016 10:52:47 +0330 Subject: [Wannier] Wrong number of k-points Message-ID: Dear Wannier90 Users and DevelopersY, I want to do the Wannier calculations for silicene. I've modified the input files in example-10 for silicene. SCF and NSCF part were done completely. But in running Pw2Wannier I've faced with this error : %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from pw2wannier90 : error # 256 Wrong number of k-points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%. Since I've created and put the same k-points in NSCF and .win input files with kmesh utility such as below: K-points were created with kmesh utility of Wannier90 package such as below: ./kmesh 8 8 1 ----> for nscf input file ./kmesh 8 8 1 w ----> for .win input file. I've confused about this error and I haven't any idea to fix that. Would You do a favor by providing me a guidance which where I made mistake? It would be a great help and I'll appreciate it. Additionally, input files are attached below for Your consideration. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: sisilicon-scf.in Type: application/octet-stream Size: 1370 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: sisilicon-nscf.in Type: application/octet-stream Size: 5421 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: sisilicon.win Type: application/octet-stream Size: 3440 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: sisilicon.pw2wan Type: application/octet-stream Size: 101 bytes Desc: not available URL: From a.mostofi at imperial.ac.uk Fri Oct 21 10:26:52 2016 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Fri, 21 Oct 2016 08:26:52 +0000 Subject: [Wannier] Wrong number of k-points In-Reply-To: References: Message-ID: <98A69D9C-EEB9-457F-9BF1-2BD328C82DBF@imperial.ac.uk> Dear Riemann, Your nscf and win files look OK in terms of the number of k-points, so as long as you are doing everything in the right sequence then it should be OK. The output file of pw2wannier90 should tell you how many k-points it has from the electronic structure calculation and how many it is expecting from Wannier90 (there will be line that gives the values of numk and iknum) and this might provide a further clue as to what is going on. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, CDT in Theory and Simulation of Materials Imperial College London On 21 Oct 2016, at 08:22, Riemann Derakhshan > wrote: Dear Wannier90 Users and DevelopersY, I want to do the Wannier calculations for silicene. I've modified the input files in example-10 for silicene. SCF and NSCF part were done completely. But in running Pw2Wannier I've faced with this error : %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from pw2wannier90 : error # 256 Wrong number of k-points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%. Since I've created and put the same k-points in NSCF and .win input files with kmesh utility such as below: K-points were created with kmesh utility of Wannier90 package such as below: ./kmesh 8 8 1 ----> for nscf input file ./kmesh 8 8 1 w ----> for .win input file. I've confused about this error and I haven't any idea to fix that. Would You do a favor by providing me a guidance which where I made mistake? It would be a great help and I'll appreciate it. Additionally, input files are attached below for Your consideration. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran [https://s3-eu-west-1.amazonaws.com/mailtrack-crx/icon-signature.png] Sent with Mailtrack _______________________________________________ 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 giovanni.pizzi at epfl.ch Fri Oct 21 10:30:04 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Fri, 21 Oct 2016 10:30:04 +0200 Subject: [Wannier] Wrong number of k-points In-Reply-To: References: Message-ID: <774675e1-68e3-8f07-67bc-fc78d5348fbc@epfl.ch> Hi, your files look correct. Are you sure that you are running the programs in the correct order (e.g. wannier right after nscf, without other calculations like bands in-between)? Also, the error# 256 should be the # of kpoints in the nnkp file, that is wrong (with your mesh it should be 64). Did you run wannier90.x -pp on the most recent file? If I do it on your file, I get an nnkp with the correct # of kpoints (64). If so, could you also send the nnkp file you are using? Best, Giovanni On 10/21/2016 09:22 AM, Riemann Derakhshan wrote: > > Dear Wannier90 Users and DevelopersY, > > > I want to do the Wannier calculations for silicene. I've modified the > input files in example-10 for silicene. > > SCF and NSCF part were done completely. But in running Pw2Wannier > I've faced with this error : > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from pw2wannier90 : error # 256 > Wrong number of k-points > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%. > > Since I've created and put the same k-points in NSCF and .win input > files with kmesh utility such as below: > > K-points were created with kmesh utility of Wannier90 package such as > below: > > ./kmesh 8 8 1 ----> for nscf input file > ./kmesh 8 8 1 w ----> for .win input file. > > I've confused about this error and I haven't any idea to fix that. > > Would You do a favor by providing me a guidance which where I made > mistake? It would be a great help and I'll appreciate it. > > Additionally, input files are attached below for Your consideration. > > > Sincerely Yours > Riemann > -- > PhD. student of Physics > Physics Department of Damghan University > Tel : +98 938 903 6759 > P.O.Box:36716-41167 > Damghan, Iran > > > > Sent with Mailtrack > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -- Giovanni Pizzi EPFL STI IMX THEOS MED2 1326 Station 9 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.cantele at spin.cnr.it Fri Oct 21 10:33:20 2016 From: giovanni.cantele at spin.cnr.it (Giovanni Cantele) Date: Fri, 21 Oct 2016 10:33:20 +0200 Subject: [Wannier] this is only a test to verify my subscription Message-ID: Giovanni -- Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Fisica Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy e-mail: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele From riemann.derakhshan at gmail.com Sun Oct 23 08:31:32 2016 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Sun, 23 Oct 2016 10:01:32 +0330 Subject: [Wannier] Wannier Digest, Vol 105, Issue 7 In-Reply-To: References: Message-ID: Dear Arash, Many thanks for Your prompt answer. By checking the output file of pw2wannier90, I've noticed that the values of numk and iknum are different in my calculation. By putting the key "nosym = .true. ," in nscf input file I've fixed it. Now I have another question. I've used S and P orbitals in the projections section such as below: Begin Projections Si19:s;px;py;pz Si20:s;px;py;pz End Projections As is clear, I've put 4 orbital (s,px,py,pz) in each silicon atom for calculation of 8 Wannier function. The calculation finished perfectly and the Interpolated bands was satisfying. Now I want to use hr_plot data to calculate the On-site and hopping terms. So I want to know the order of H_{mn} stored in hr_plot.dat. According to my input file, I guess that order of orbitals is as follow: 1-s, 2-px,3-py,4-pz,5-s,6-px,7-py,8pz Now my question is this: Am I right about the correct order of orbitals? If it's not true what is the correct order of orbitals? Would You do a favor by providing me with a detailed answer about it if it's possible? It would be a great help and I'll appreciate it. Sincerely Yours Riemann Sent with Mailtrack -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran On Fri, Oct 21, 2016 at 11:57 AM, wrote: > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. Wrong number of k-points (Riemann Derakhshan) > 2. Re: Wrong number of k-points (Mostofi, Arash) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 21 Oct 2016 10:52:47 +0330 > From: Riemann Derakhshan > To: wannier at quantum-espresso.org > Subject: [Wannier] Wrong number of k-points > Message-ID: > VA at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Wannier90 Users and DevelopersY, > > I want to do the Wannier calculations for silicene. I've modified the input > files in example-10 for silicene. > > SCF and NSCF part were done completely. But in running Pw2Wannier I've > faced with this error : > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from pw2wannier90 : error # 256 > Wrong number of k-points > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%. > > Since I've created and put the same k-points in NSCF and .win input files > with kmesh utility such as below: > > K-points were created with kmesh utility of Wannier90 package such as > below: > > ./kmesh 8 8 1 ----> for nscf input file > ./kmesh 8 8 1 w ----> for .win input file. > > I've confused about this error and I haven't any idea to fix that. > > Would You do a favor by providing me a guidance which where I made mistake? > It would be a great help and I'll appreciate it. > > Additionally, input files are attached below for Your consideration. > > > Sincerely Yours > Riemann > -- > PhD. student of Physics > Physics Department of Damghan University > Tel : +98 938 903 6759 > P.O.Box:36716-41167 > Damghan, Iran > > > > Sent with Mailtrack > referral=riemann.derakhshan at gmail.com&idSignature=22> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: 20161021/049eb368/attachment-0001.html> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: sisilicon-scf.in > Type: application/octet-stream > Size: 1370 bytes > Desc: not available > URL: 20161021/049eb368/attachment-0004.obj> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: sisilicon-nscf.in > Type: application/octet-stream > Size: 5421 bytes > Desc: not available > URL: 20161021/049eb368/attachment-0005.obj> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: sisilicon.win > Type: application/octet-stream > Size: 3440 bytes > Desc: not available > URL: 20161021/049eb368/attachment-0006.obj> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: sisilicon.pw2wan > Type: application/octet-stream > Size: 101 bytes > Desc: not available > URL: 20161021/049eb368/attachment-0007.obj> > > ------------------------------ > > Message: 2 > Date: Fri, 21 Oct 2016 08:26:52 +0000 > From: "Mostofi, Arash" > To: wannier > Subject: Re: [Wannier] Wrong number of k-points > Message-ID: <98A69D9C-EEB9-457F-9BF1-2BD328C82DBF at imperial.ac.uk> > Content-Type: text/plain; charset="utf-8" > > Dear Riemann, > Your nscf and win files look OK in terms of the number of k-points, so as > long as you are doing everything in the right sequence then it should be > OK. The output file of pw2wannier90 should tell you how many k-points it > has from the electronic structure calculation and how many it is expecting > from Wannier90 (there will be line that gives the values of numk and iknum) > and this might provide a further clue as to what is going on. > Best wishes, > Arash > > ? > Arash Mostofi ? www.mostofigroup.org > Director, CDT in Theory and Simulation of Materials > Imperial College London > > On 21 Oct 2016, at 08:22, Riemann Derakhshan > wrote: > > > Dear Wannier90 Users and DevelopersY, > > I want to do the Wannier calculations for silicene. I've modified the > input files in example-10 for silicene. > > SCF and NSCF part were done completely. But in running Pw2Wannier I've > faced with this error : > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from pw2wannier90 : error # 256 > Wrong number of k-points > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%. > > Since I've created and put the same k-points in NSCF and .win input files > with kmesh utility such as below: > > K-points were created with kmesh utility of Wannier90 package such as > below: > > ./kmesh 8 8 1 ----> for nscf input file > ./kmesh 8 8 1 w ----> for .win input file. > > I've confused about this error and I haven't any idea to fix that. > > Would You do a favor by providing me a guidance which where I made > mistake? It would be a great help and I'll appreciate it. > > Additionally, input files are attached below for Your consideration. > > > Sincerely Yours > Riemann > -- > PhD. student of Physics > Physics Department of Damghan University > Tel : +98 938 903 6759 > P.O.Box:36716-41167 > Damghan, Iran > > > > [https://s3-eu-west-1.amazonaws.com/mailtrack-crx/icon-signature.png] > Sent with Mailtrack lang=en&referral=riemann.derakhshan at gmail.com&idSignature=22> > > < > sisilicon.pw2wan>_______________________________________________ > 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: 20161021/8a5a2ab4/attachment.html> > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 105, Issue 7 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Sun Oct 23 11:35:24 2016 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Sun, 23 Oct 2016 09:35:24 +0000 Subject: [Wannier] Wannier Digest, Vol 105, Issue 7 In-Reply-To: References: Message-ID: <6DF95D53-3542-480D-89DF-A12A6A0010C4@ic.ac.uk> Dear Riemann, Not only is the order of the WFs at the end of the calculation not necessarily the same order as the initial projections, nor are their orbital character. As for the first point, the order of the WFs in the Hamiltonian is the order in which the centres and spreads are reported in the .wout file at the end of the Wannier90 calculation. As for the character of the WFs, you may start with initial projections that are an s- and three p-orbitals, for example, but the final MLWFs might be more like sp3 hybrids. In general you will need to do some further analysis to determine the character of the final MLWFs, e.g., by plotting them. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, Thomas Young Centre @Imperial Imperial College London On 23 Oct 2016, at 07:31, Riemann Derakhshan > wrote: Dear Arash, Many thanks for Your prompt answer. By checking the output file of pw2wannier90, I've noticed that the values of numk and iknum are different in my calculation. By putting the key "nosym = .true. ," in nscf input file I've fixed it. Now I have another question. I've used S and P orbitals in the projections section such as below: Begin Projections Si19:s;px;py;pz Si20:s;px;py;pz End Projections As is clear, I've put 4 orbital (s,px,py,pz) in each silicon atom for calculation of 8 Wannier function. The calculation finished perfectly and the Interpolated bands was satisfying. Now I want to use hr_plot data to calculate the On-site and hopping terms. So I want to know the order of H_{mn} stored in hr_plot.dat. According to my input file, I guess that order of orbitals is as follow: 1-s, 2-px,3-py,4-pz,5-s,6-px,7-py,8pz Now my question is this: Am I right about the correct order of orbitals? If it's not true what is the correct order of orbitals? Would You do a favor by providing me with a detailed answer about it if it's possible? It would be a great help and I'll appreciate it. Sincerely Yours Riemann [https://s3-eu-west-1.amazonaws.com/mailtrack-crx/icon-signature.png] Sent with Mailtrack -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran On Fri, Oct 21, 2016 at 11:57 AM, > wrote: Send Wannier mailing list submissions to wannier at quantum-espresso.org To subscribe or unsubscribe via the World Wide Web, visit http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier or, via email, send a message with subject or body 'help' to wannier-request at quantum-espresso.org You can reach the person managing the list at wannier-owner at quantum-espresso.org When replying, please edit your Subject line so it is more specific than "Re: Contents of Wannier digest..." Today's Topics: 1. Wrong number of k-points (Riemann Derakhshan) 2. Re: Wrong number of k-points (Mostofi, Arash) ---------------------------------------------------------------------- Message: 1 Date: Fri, 21 Oct 2016 10:52:47 +0330 From: Riemann Derakhshan > To: wannier at quantum-espresso.org Subject: [Wannier] Wrong number of k-points Message-ID: > Content-Type: text/plain; charset="utf-8" Dear Wannier90 Users and DevelopersY, I want to do the Wannier calculations for silicene. I've modified the input files in example-10 for silicene. SCF and NSCF part were done completely. But in running Pw2Wannier I've faced with this error : %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from pw2wannier90 : error # 256 Wrong number of k-points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%. Since I've created and put the same k-points in NSCF and .win input files with kmesh utility such as below: K-points were created with kmesh utility of Wannier90 package such as below: ./kmesh 8 8 1 ----> for nscf input file ./kmesh 8 8 1 w ----> for .win input file. I've confused about this error and I haven't any idea to fix that. Would You do a favor by providing me a guidance which where I made mistake? It would be a great help and I'll appreciate it. Additionally, input files are attached below for Your consideration. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: sisilicon-scf.in Type: application/octet-stream Size: 1370 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: sisilicon-nscf.in Type: application/octet-stream Size: 5421 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: sisilicon.win Type: application/octet-stream Size: 3440 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: sisilicon.pw2wan Type: application/octet-stream Size: 101 bytes Desc: not available URL: ------------------------------ Message: 2 Date: Fri, 21 Oct 2016 08:26:52 +0000 From: "Mostofi, Arash" > To: wannier > Subject: Re: [Wannier] Wrong number of k-points Message-ID: <98A69D9C-EEB9-457F-9BF1-2BD328C82DBF at imperial.ac.uk> Content-Type: text/plain; charset="utf-8" Dear Riemann, Your nscf and win files look OK in terms of the number of k-points, so as long as you are doing everything in the right sequence then it should be OK. The output file of pw2wannier90 should tell you how many k-points it has from the electronic structure calculation and how many it is expecting from Wannier90 (there will be line that gives the values of numk and iknum) and this might provide a further clue as to what is going on. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org> Director, CDT in Theory and Simulation of Materials Imperial College London On 21 Oct 2016, at 08:22, Riemann Derakhshan >> wrote: Dear Wannier90 Users and DevelopersY, I want to do the Wannier calculations for silicene. I've modified the input files in example-10 for silicene. SCF and NSCF part were done completely. But in running Pw2Wannier I've faced with this error : %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from pw2wannier90 : error # 256 Wrong number of k-points %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%. Since I've created and put the same k-points in NSCF and .win input files with kmesh utility such as below: K-points were created with kmesh utility of Wannier90 package such as below: ./kmesh 8 8 1 ----> for nscf input file ./kmesh 8 8 1 w ----> for .win input file. I've confused about this error and I haven't any idea to fix that. Would You do a favor by providing me a guidance which where I made mistake? It would be a great help and I'll appreciate it. Additionally, input files are attached below for Your consideration. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran [https://s3-eu-west-1.amazonaws.com/mailtrack-crx/icon-signature.png] Sent with Mailtrack >>_______________________________________________ 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: ------------------------------ Subject: Digest Footer _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier ------------------------------ End of Wannier Digest, Vol 105, Issue 7 *************************************** _______________________________________________ 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 riemann.derakhshan at gmail.com Sun Oct 23 12:46:05 2016 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Sun, 23 Oct 2016 14:16:05 +0330 Subject: [Wannier] plot_wannier: file UNK00001.1 not found Message-ID: Dear Arash, Many thanks for Your kind and prompt reply. As You suggested, I want to plot the WFs But I've faced with this error: plot_wannier: file UNK00001.1 not found Error: examine the output/error file for details. How I can fix It? I would be grateful if You give me a detailed guidance same as Your previous answers about the procedure of fixing it. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack -------------- next part -------------- An HTML attachment was scrubbed... URL: From chwolf at postech.ac.kr Wed Oct 26 10:48:44 2016 From: chwolf at postech.ac.kr (=?ks_c_5601-1987?B?Q2hyaXN0b3BoIFdvbGYovcW80sDnsPjH0LD6KQ==?=) Date: Wed, 26 Oct 2016 08:48:44 +0000 Subject: [Wannier] proper selection of projection and plot (illustrate the binding) Message-ID: Dear all! I am studying the material CsPbBr3 (cubic phase). After studying the related BaTiO3 example I have a question regarding the proper selection of bands, wannier function and projections. I am using LDA US pp from the GBRV repository. After converging the scf and nscf calculation (QE6.0) I plotted the band-structure and projected DOS to compare with literature. Now I am curious how the band range were selected in said example. My key interest is to see the binding between the constituents (defect calculations show the halide vacancies form very easily and I want to illustrate the binding situation). The total number of bands is 44 (22 filled, 22 empty) and the energy range is -18 to +15 eV - please see the attachment). How to choose the projections ?properly? is quite a miracle to me. In the BaTiO3 example the author specifically selects the band-numbers related to the O2 and is thus able to select Num_wann=9 Exclude_bands: 1,2?.11 Begin projections O:p End projections I was unable, however, to find out how the authors have done this in detail (this is my first time in wannier90.x). If I want to see the hybridization between of Pb-Br I tried Num_wann=44 Num_bands=44 begin projections random Pb:p Br:p end projections but I am unsure which wannier_plot_list would now correspond to these projections? The input and output is available from google drive here: https://drive.google.com/drive/folders/0B4jAwkTrBEE8LUhRTmx4cnVNRU0?usp=sharing I hope my question makes sense otherwise please let me know what else is necessary! Thank you for your time and help in advance! Chris POSTECH University, Department of Materials Science and Engineering Chongam-ro 77, Pohang, Republic of Korea [http://home.postech.ac.kr/wp-content/themes/postech/images/mail_logo_postech30.png] 30POSTECH -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: BAND-pDOS.pdf Type: application/pdf Size: 111224 bytes Desc: BAND-pDOS.pdf URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: cspbbr3.win Type: application/octet-stream Size: 3431 bytes Desc: cspbbr3.win URL: From A.G.Aziz at pgr.reading.ac.uk Thu Oct 27 21:55:10 2016 From: A.G.Aziz at pgr.reading.ac.uk (Alex Gal Aziz) Date: Thu, 27 Oct 2016 19:55:10 +0000 Subject: [Wannier] Boltzwann output Message-ID: As I understand Boltzwann gives the transport properties and TDF as a function of chemical potential. I am interested in obtain the values only for a specific band and also as a function of k. Is this possible? I am also wondering how to obtain the doping concentration (p-n) in BoltzTRAP this is given as N is there something similar in Boltzwann, or can it be easily calculated? Thanks Alex Aziz PhD student University of Reading -------------- next part -------------- An HTML attachment was scrubbed... URL: From bhandary at ifp.tuwien.ac.at Fri Oct 28 16:13:17 2016 From: bhandary at ifp.tuwien.ac.at (Sumanta Bhandary) Date: Fri, 28 Oct 2016 16:13:17 +0200 Subject: [Wannier] =?utf-8?q?=F0=9D=9B=A4-point_calculation?= Message-ID: <27CAA8EE-7AE9-40E8-AD27-6ED604BC4A06@ifp.tuwien.ac.at> Dear Wannier90 Developers and Users, I am trying to calculate WFs for a molecule. It crashes already at pre-processing saying : 'kmesh_get: something wrong, found too many nearest neighbours? I have attached the .win file for your convenience. Could you please point where am I going wrong ? Regards, Sumanta Bhandary, TU Wien P.S. With a very similar .win file it has no problem for Benzene molecule. -------------- next part -------------- A non-text attachment was scrubbed... Name: fep1.win Type: application/octet-stream Size: 3169 bytes Desc: not available URL: From riemann.derakhshan at gmail.com Sat Oct 29 21:23:07 2016 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Sat, 29 Oct 2016 22:53:07 +0330 Subject: [Wannier] UNK files Message-ID: Dear Wannier90 Developers and Users, I've modified the example10 of wannnier90 package for silicene to plot Wannier functions. Calculation finished completely and I could plot Wannier functions with VESTA. Again when I've modified it to put silicene on the substrate (Increasing the number of atoms) from 400 K-pint in seedname.win file only 49 UNK created. Would You do a favor by providing me with detailed guidance to fix it? It would be a great help and I'll appreciate it. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack -------------- next part -------------- An HTML attachment was scrubbed... URL: From riemann.derakhshan at gmail.com Sun Oct 30 09:49:53 2016 From: riemann.derakhshan at gmail.com (Riemann Derakhshan) Date: Sun, 30 Oct 2016 12:19:53 +0330 Subject: [Wannier] UNK files Message-ID: Dear Wannier90 Developers and users, First of all, I've noticed the reason behind the creation of a portion of all of UNK files to plot Wannier functions. That was due to the "Low disk space problem" (for a system with lots of K point and bands UNK files are so huge). By decreasing the number of bands and K pint sampling it fixed and all of the UNK files produced. I wanted to plot Wannier functions to recognize the orbital character of MLWFs due to the dear Arash's suggestion in " Wannier Digest, Vol 105, Issue 7" (In general you will need to do some further analysis to determine the character of the final MLWFs, e.g., by plotting them.). Since the Low disk space problem does exist until now, I want to know is there exist another way to recognize the orbital nature of MLWFs without plotting them? Would You do a favor by providing me with a detailed answer to my question? It would b a great help and I'll appreciate it. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran Sent with Mailtrack -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Sun Oct 30 11:08:14 2016 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Sun, 30 Oct 2016 10:08:14 +0000 Subject: [Wannier] UNK files In-Reply-To: References: Message-ID: Dear Riemann, I am guessing, but one reason could be that the pw2wannier90 calculation did not run to completion, either because your calculation ran out of time or disk space. You will know whether it completed by looking at the pw2wan output file, which should end with a statement along the lines of ?*** Stop pp?. One way to save on disk space is to set reduce_unk = true in the pw2wan input file. This writes the wave functions (UNK files) on an 2x coarser grid in each dimension, resulting in an 8x saving on file size. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Director, Thomas Young Centre @Imperial Imperial College London On 29 Oct 2016, at 20:23, Riemann Derakhshan > wrote: Dear Wannier90 Developers and Users, I've modified the example10 of wannnier90 package for silicene to plot Wannier functions. Calculation finished completely and I could plot Wannier functions with VESTA. Again when I've modified it to put silicene on the substrate (Increasing the number of atoms) from 400 K-pint in seedname.win file only 49 UNK created. Would You do a favor by providing me with detailed guidance to fix it? It would be a great help and I'll appreciate it. Sincerely Yours Riemann -- PhD. student of Physics Physics Department of Damghan University Tel : +98 938 903 6759 P.O.Box:36716-41167 Damghan, Iran [https://s3-eu-west-1.amazonaws.com/mailtrack-crx/icon-signature.png] Sent with Mailtrack _______________________________________________ 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 nicola.marzari at epfl.ch Sun Oct 30 13:10:27 2016 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Sun, 30 Oct 2016 13:10:27 +0100 Subject: [Wannier] UNK files In-Reply-To: References: Message-ID: <53278c73-979c-7746-2188-ff2ca971cdac@epfl.ch> Thanks Arash! And I suppose one could hack the code a little bit to go e.g. to a 3x coarser grid, etc... - the unk are just for visualization, so writing them on a coarser mesh does not change anything in the wannierization (and even on their plots - on that coarser mesh the displayed wfs would be identical to those calculated with the finer unk). One thought re the previous question - i.e. if one could write out more info on the WF orbitals. This could be a nice project for e.g. a master student, to make sure that the code calculates/writes the matrix elements of x^2, xy, xz, etc... so that one can project on the spherical harmonics, at least up to l=2: https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics nicola On 30/10/2016 11:08, Mostofi, Arash wrote: > Dear Riemann, > I am guessing, but one reason could be that the pw2wannier90 calculation > did not run to completion, either because your calculation ran out of > time or disk space. You will know whether it completed by looking at the > pw2wan output file, which should end with a statement along the lines of > ?*** Stop pp?. One way to save on disk space is to set reduce_unk = true > in the pw2wan input file. This writes the wave functions (UNK files) on > an 2x coarser grid in each dimension, resulting in an 8x saving on file > size. > Best wishes, > Arash > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project From giovanni.pizzi at epfl.ch Sun Oct 30 20:56:50 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Sun, 30 Oct 2016 19:56:50 +0000 Subject: [Wannier] Boltzwann output In-Reply-To: References: Message-ID: <84D4ECCE-9CBB-47B1-A980-AE809243E444@epfl.ch> Dear Alex, getting a value as a function of k is possible, but requires changing the code, as currently the code integrates over k to get the TDF. So it is possible, but requires some coding. To get the value for a specific band, this also requires to do some coding (this is though simpler than resolving over k). Another solution is to disentangle/wannierize only that band. Finally, to get the doping concentration, you need to integrate the DOS (that you can during the BoltzWann run, there is a flag to output it) and then find the value of the chemical potential corresponding to the doping you are interested into. You need to be careful in integrating over a dense-enough mesh. There is some explanation also in the final part of the BoltzWann paper. Best, Giovanni -- Giovanni Pizzi Theory and Simulation of Materials and MARVEL, EPFL http://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 27 Oct 2016, at 21:55, Alex Gal Aziz > wrote: As I understand Boltzwann gives the transport properties and TDF as a function of chemical potential. I am interested in obtain the values only for a specific band and also as a function of k. Is this possible? I am also wondering how to obtain the doping concentration (p-n) in BoltzTRAP this is given as N is there something similar in Boltzwann, or can it be easily calculated? Thanks Alex Aziz PhD student University of Reading _______________________________________________ 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: