From jibanez008 at ikasle.ehu.es Sat Sep 3 11:57:50 2011 From: jibanez008 at ikasle.ehu.es (Julen Ibanez Azpiroz) Date: Sat, 3 Sep 2011 11:57:50 +0200 Subject: [Wannier] Wannier90, question about units in seedname_hr.dat Message-ID: Dear Wannier90 users, In output file 'seedname_hr.dat' the program W90 stores the Hamiltonian matrix elements in WF basis, in a format that is nicely explained in the W90 Users Guide. However, I could not find the units in which the matrix elements are stored. The dimension, if I am not very wrong, should be Energy (shouldnt?!). I see that most energy-units in W90 are in eV, but I am not sure if this is so in all cases, does anybody know if W90 uses eV energy-units as default? I would really appreciate any kind of help, thanks in advance, -- ?======================================== Julen Iba?ez Azpiroz Materia Kondentsatuaren Fisika Saila Zientzia eta Teknologia Fakultatea Euskal Herriko Unibertsitatea 644 Posta Kutxatila, 48080 Bilbo, Spain Telefonoa: +34 946015326 Mail: jibanez008 at ikasle.ehu.es ======================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Sun Sep 4 01:02:09 2011 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sun, 4 Sep 2011 00:02:09 +0100 Subject: [Wannier] Wannier90, question about units in seedname_hr.dat In-Reply-To: References: Message-ID: On 3 Sep 2011, at 10:57, Julen Ibanez Azpiroz wrote: > Dear Wannier90 users, > > In output file 'seedname_hr.dat' the program W90 stores the Hamiltonian matrix elements in WF basis, in a format that is nicely explained in the W90 Users Guide. However, I could not find the units in which the matrix elements are stored. The dimension, if I am not very wrong, should be Energy (shouldnt?!). I see that most energy-units in W90 are in eV, but I am not sure if this is so in all cases, does anybody know if W90 uses eV energy-units as default? Yes, the energy unit in W90 is always eV. There are some notes on units at the start of Chapter 8 of the user guide (p. 59) Yours Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From jibanez008 at ikasle.ehu.es Sun Sep 4 13:58:39 2011 From: jibanez008 at ikasle.ehu.es (Julen Ibanez Azpiroz) Date: Sun, 4 Sep 2011 13:58:39 +0200 Subject: [Wannier] Wannier90, question about units in seedname_hr.dat In-Reply-To: References: Message-ID: Dear Jonathan and Nicolas, thank you very much for your help, Best regards -- ?======================================== Julen Iba?ez Azpiroz Materia Kondentsatuaren Fisika Saila Zientzia eta Teknologia Fakultatea Euskal Herriko Unibertsitatea 644 Posta Kutxatila, 48080 Bilbo, Spain Telefonoa: +34 946015326 Mail: jibanez008 at ikasle.ehu.es ======================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: From autieri at sa.infn.it Mon Sep 12 10:43:38 2011 From: autieri at sa.infn.it (Carmine Autieri) Date: Mon, 12 Sep 2011 10:43:38 +0200 (CEST) Subject: [Wannier] phase of plot of wannier functions In-Reply-To: Message-ID: <3c033aec-f7c1-4df6-a203-aae1fc5d8589@mail.sa.infn.it> Dear all, I used wannier90 to calculate hopping parameters for my solid bulk and all is fine. I used wannier90 to plot wannier functions and I visualized using xcrysden. My problem is that phase of the wannier functions in the plot are not in agreement with the sign of hopping parameters. I observed that the 'Maximum grid value' is always bigger than the module of the 'Minimum grid value' when I use the plot generated from wannier90. I thought that, to impose this condition, the phase of some wannier functions in the plot are changed. Somebody found similar problem? Best Thanks Carmine From physyy at gmail.com Thu Sep 15 04:21:14 2011 From: physyy at gmail.com (Yun Yang) Date: Wed, 14 Sep 2011 21:21:14 -0500 Subject: [Wannier] Difficult to converge for large supercell Message-ID: Dear wannier90 users/authors, I have some convergence problems for one kinds of antiferromagnetic structures. 1. For some structures, it converge to different total spread for different spin (spin up: 204.960; spin down: 218.967 ). I am not sure it is right. 2. And for some other structures, they have very slow convergence. ( the Delta Spread is still -0.102E+01 at 6000 Iteration. ) The relevant portion of input/output is below. Could someone give me some idea about it? Any response will be highly appreciated. Thanks a lot, Yun Yang --------------------------------input ------------------------------------- *num_wann=273 num_bands=288 write_xyz = T use_bloch_phases = false iprint= 0 kmesh_tol=0.000001 search_shells=12 dis_win_max = 6.6d0 dis_froz_max = 6.6d0 dis_num_iter = 200 dis_conv_tol = 1.0d-9 dis_conv_window = 20 num_iter = 3000 num_dump_cycles = 50 num_print_cycles = 50 conv_tol = 1.0d-9 conv_window = 20 begin unit_cell_cart 3.7845100 3.7845100 0.0000000 -3.7845100 3.7845100 0.0000000 0.0000000 0.0000000 24.5299569 end unit_cell_cart begin atoms_cart O -1.0921385 2.4088291 1.8252586 O -2.7756156 4.5809594 2.1393497 O 0.7082736 2.7943602 3.9900185 ... O 0.9577591 2.4313320 0.0062152 O 1.0055154 4.5917031 22.8282041 O -1.0807797 6.1075258 22.3838324 Ti 0.8626886 2.7391920 1.8671318 Ti 0.8437991 2.7496945 5.8787678 Ti 0.8605979 2.7599011 9.9301707 Ti 0.8469372 6.5394526 1.8671320 Ti 0.8574395 6.5205642 5.8787681 Ti 0.8676460 6.5373628 9.9301705 Fe1 0.8658522 2.7836692 13.9401049 Fe1 0.8407141 6.5252260 18.1598293 Fe1 0.8340616 2.7450507 22.2712639 Fe2 0.8914140 6.5426166 13.9401044 Fe2 0.8484616 2.7329699 18.1598279 Fe2 0.8527955 6.5108253 22.2712648 Pb 2.8009749 4.6932647 11.9173422 Pb 2.7784213 4.6590583 3.8623337 Pb 2.7694058 4.6497561 7.8921138 Pb -0.9835019 4.6932299 11.9173430 Pb -1.0177070 4.6706755 3.8623326 Pb -1.0270087 4.6616619 7.8921147 Bi -0.8992322 0.9947882 24.1623899 Bi -0.8788219 4.8469538 15.8531172 Bi -0.8847488 1.0075145 20.0257920 Bi -0.8974663 4.7775330 24.1623905 Bi -0.8298123 1.0134344 15.8531163 Bi -0.8847394 4.7920174 20.0257938 end atoms_cart* --------------------------output of slow convergence --------------------------------------------------------- * +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV 0 0.302E+04 0.0000000000 3018.8073804503 1.35 <-- CONV 1 -0.211E+03 593.3584753528 2808.0050842612 24.37 <-- CONV 60 -0.216E+02 40.5745863477 559.0956333879 1423.02 <-- CONV 120 -0.408E+01 25.5247645416 364.6667507769 2817.40 <-- CONV 180 -0.271E+02 25.0479925342 334.9080840874 4197.15 <-- CONV 240 -0.958E-02 3.9459500641 257.0796991899 5577.72 <-- CONV ...... 2340 -0.883E+01 10.6302809602 461.6904093376 54906.15 <-- CONV 2400 -0.131E+01 11.6467913061 360.4940697012 56256.80 <-- CONV 2460 -0.310E+00 11.2637242429 350.7045045057 57661.03 <-- CONV 2520 -0.141E+00 5.0814249412 343.5058238333 59067.39 <-- CONV 2580 0.145E+04 11.8963919634 1720.9205589367 60475.19 <-- CONV 2640 -0.252E+00 17.7236351947 687.1808548555 61912.97 <-- CONV 2700 -0.980E+02 69.7570987576 713.8856599995 63347.75 <-- CONV 2760 -0.146E+02 35.0834174784 317.7924512781 64778.08 <-- CONV 2820 -0.126E+02 16.1100999806 429.5499556053 66224.50 <-- CONV 2880 -0.806E+00 7.9652306641 340.6791136736 67659.84 <-- CONV 2940 -0.102E+01 31.1404131228 319.7016524658 69099.76 <-- CONV* * 3000 -0.291E+02 51.7853102534 408.5370262188 70484.98 <-- CONV* -------------- next part -------------- An HTML attachment was scrubbed... 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