From jonathan.yates at materials.ox.ac.uk Thu Mar 1 23:59:38 2018 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Thu, 1 Mar 2018 22:59:38 +0000 Subject: [Wannier] Wannier mailing list Message-ID: Dear Wannier List members, The Wannier mailing list has moved to a new server. Emails for the list should be sent to wannier at lists.quantum-espresso.org Links to the archives can be found at http://wannier.org/forum.html (At the time of writing the google search of the forums doesn?t work - but it should as soon as google caches the new pages). Your subscriptions should have been automatically transferred to the new server (if you are reading this - it worked!) so no action needed. Yours Jonathan _______________________________________________ Wannier mailing list Wannier at lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier From ppadmana at ph2.uni-koeln.de Tue Mar 6 17:43:12 2018 From: ppadmana at ph2.uni-koeln.de (ppadmana at ph2.uni-koeln.de) Date: Tue, 6 Mar 2018 17:43:12 +0100 Subject: [Wannier] Spread convergence in a spin-oribit calculation Message-ID: <917114ff-5cce-4a42-85c9-6d7df1a89fa4@Spark> Hello Everyone, I am attempting to perform a Wannierization of the valence bands of PbTe. I have performed a spin orbit calculation in QE (with lspinorb = true and noncolin = true). I did this using a 16x16x16 shifted grid for the scf calculation and an 8x8x8 full grid for the nscf calculation. Based on the results of a non-SO calculation, I know that the bands are primarily of Te-p and Pb-s character. In the Wannierization step, I use the following input: num_bands = 10 num_wann = 10 num_iter = 1000 conv_window = 10 conv_tol = 1e-5 spinors = true bands_plot = true begin kpoint_path L 0.500 0.500 0.500 G 0.000 0.000 0.000 G 0.000 0.000 0.000 X 0.000 0.500 0.500 X 0.000 0.500 0.500 W 0.250 0.750 0.500 W 0.250 0.750 0.500 L 0.500 0.500 0.500 L 0.500 0.500 0.500 G 0.000 0.000 0.000 G 0.000 0.000 0.000 K 0.375 0.750 0.375 end kpoint_path begin projections c=-3.046778,3.731389,3.046598:pz c=-2.754606,2.754517,2.755727:s c=-3.731378,3.046842,3.046648:pz c=-3.047456,3.047471,3.731244:pz c=-3.145233,3.145233,6.290419:s end projections mp_grid = 8 8 8 begin kpoints ?**list of 512 points identical to nscf calculation** end kpoints begin atoms_frac ?Pb ?0.000 ?0.000 ?0.000 ?Te ?0.500 ?0.500 ?0.500 end atoms_frac begin unit_cell_cart Ang -3.145186 ? 0.000000 ? 3.145186 ?0.000000 ? 3.145186 ? 3.145186 -3.145186 ? 3.145186 ? 0.000000 end unit_cell_cart Unfortunately, even after 1000+ iterations, though my spreads are in the range of 4-5 Ang^2, they aren't converged, and I can only get to a DLTA of approximately 1E-5. If I look at the band structure, I see a difference between the Kramer?s degenerate states and wiggles at the high symmetry points. Moreover, unless I explicitly set the conv_tol to 1e-5 and convert_window to 10, it will basically iterate to the end and give me results that are even worse. It seems like gradient descent can?t find the global minima. Here?s a grep of the output and final state: +--------------------------------------------------------------------+<-- CONV ?| Iter? Delta Spread ? ? RMS Gradient? ? ? Spread (Ang^2)? ? ? Time? |<-- CONV ?+--------------------------------------------------------------------+<-- CONV ? ? ? 0 ? ? 0.886E+02 ? ? 0.0000000000 ? ? ? 88.5961756930 ? ? ? 2.02? <-- CONV ? ? ? 1? ? -0.193E+02 ? ? 3.6519324709 ? ? ? 69.2719457144 ? ? ? 2.09? <-- CONV ? ? ? 2? ? -0.119E+02 ? ? 2.9217065446 ? ? ? 57.4196136819 ? ? ? 2.16? <-- CONV ? ? ? 3? ? -0.789E+01 ? ? 2.2523091155 ? ? ? 49.5285805341 ? ? ? 2.23? <-- CONV ? ? ? 4? ? -0.405E+01 ? ? 1.8769695123 ? ? ? 45.4786941630 ? ? ? 2.29? <-- CONV ? ? ? 5? ? -0.117E+01 ? ? 1.4810561663 ? ? ? 44.3102929602 ? ? ? 2.36? <-- CONV ??????... ? ??732? ? -0.954E-05 ? ? 0.0812066914 ? ? ? 41.5149635930? ? ? 50.03? <-- CONV ? ? 733? ? -0.485E-05 ? ? 0.2124621933 ? ? ? 41.5149587471? ? ? 50.09? <-- CONV ? ? 734? ? -0.587E-05 ? ? 0.0551927135 ? ? ? 41.5149528784? ? ? 50.16? <-- CONV ? ? 735? ? -0.479E-05 ? ? 0.2156962496 ? ? ? 41.5149480855? ? ? 50.22? <-- CONV ? ? 736? ? -0.461E-05 ? ? 0.0560167032 ? ? ? 41.5149434756? ? ? 50.28? <-- CONV ? ? 737? ? -0.365E-05 ? ? 0.1892001198 ? ? ? 41.5149398256? ? ? 50.35? -------------- next part -------------- _______________________________________________ Wannier mailing list Wannier at lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier From bnm852i at gmail.com Fri Mar 9 03:08:42 2018 From: bnm852i at gmail.com (=?UTF-8?B?5b2t5Yag6LGq?=) Date: Fri, 9 Mar 2018 10:08:42 +0800 Subject: [Wannier] Orthonormality of the Wannier functions Message-ID: Dear Wannier developers I have used a combination of VASP (PAW-GGA package) and Wannier90 to obtain MLWFs in the system of monolayer MoS2. The band structure calculated by the TB-Hamiltonian matrix (given by "seedname_hr.dat") can well reproduce the DFT-band structure. However, I failed to reproduce the orthonormality of the Wannier functions =delta_(mn) by using the MLWFs from "seedname_w.xsf" (User Guide, p.79, 8.15), where |w_m> and |w_n> represent the MLWFs . For example, =3.79 (it should be zero) and = 288 (it should be 1) in my calculation. Q1: Could anyone give me a reason for getting these non-orthonormal results? The grids in my numerical integration method are identical to the grids provided by "seedname_w.xsf". Q2: Is it reasonable that I normalize the MLWFs by myself? Since I want to further calculate the integral , where G is the reciprocal lattice vector and r is the position vector. Any help would be appreciated. Sincerely Guan-Hao Peng Ph.D. Student Department of Electrophysics National Chiao Tung University Taiwan -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- _______________________________________________ Wannier mailing list Wannier at lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/wannier From abdul at mail.ustc.edu.cn Fri Mar 30 15:05:47 2018 From: abdul at mail.ustc.edu.cn (Abdul Jalil) Date: Fri, 30 Mar 2018 21:05:47 +0800 (GMT+08:00) Subject: [Wannier] Error in Band structure calculations using wannier Message-ID: <7bbb68a9.32a25.16277039903.Coremail.abdul@mail.ustc.edu.cn> Dear Users I am trying to calculate bandstructur using wannier90 but I am facing same problem number of time.I am exactly following the same procedure as given in example about Si, 1. Calculate the wavefunctions at the PBE (GGA) level. 2. Copy the `WAVECAR` file from the first step, and recalculate the wavefunctions using the HSE06. 3. This part involves three separate steps: * Copy the `WAVECAR` file from #2 and re-run VASP with `LWANNIER90 = .TRUE.`; VASP will generate several files needed by Wannier90, and will add missing information to the `wannier90.win` file. The scf,HSE and results of wanniers are attached ,The band structure is not looking well,secondly KPOINT setting given below are also missing from wannier90.win files.You are requsted to please suggest solution.Thanks in advance!restart = plotbands_plot = truebegin kpoint_path L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000 X 0.50000 0.00000 0.50000 W 0.50000 0.25000 0.75000 W 0.50000 0.25000 0.75000 G 0.00000 0.00000 0.00000 -- Best Regards Abdul Jalil PhD Student Department of Material Science & Engineering University of Science and Technology -------------- next part -------------- An HTML attachment was scrubbed... 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