From nandan.tandon at gmail.com Fri Jul 1 16:31:30 2011 From: nandan.tandon at gmail.com (Nandan Tandon) Date: Fri, 1 Jul 2011 10:31:30 -0400 Subject: [Wannier] error running GaAs case! In-Reply-To: <4031EDED-026B-403D-AF90-C205E8405797@materials.ox.ac.uk> References: <4031EDED-026B-403D-AF90-C205E8405797@materials.ox.ac.uk> Message-ID: Thank you Jonathan. I thought it was a harmless option. It is indeed working now. Regards, Nandan. On Thu, Jun 30, 2011 at 4:58 PM, Jonathan Yates wrote: > > On 30 Jun 2011, at 21:11, Nandan Tandon wrote: > >> Hi, >> >> I am newbie with the Wannier90 code. >> >> The example01 for GaAs runs successfully and the four MLWF files are created. >> >> In the situation where i run an SCF calculation with PWSCF and then >> use Wannier90 >> to create the MLWF, i end up with an error: >> "At line 824 of file plot.F90 >> Fortran runtime error: Bad integer for item 1 in list input". > > Nandan, > > ?I think that if you remove following line from your win file > wvfn_formatted=.true. > ?it will work fine. (note the large hint to this effect in the gaas.win file for example01). > > The reason: > ?the UNK files are usually written as fortran unformatted. When we wrote Wannier90 we wanted a way to have test cases with worrying about the 'endian-ness' of unformatted files. So we added an option to pw2wannier90 to write them out as formatted. The above line tells Wannier90 to read UNK as formatted (you can see that the UNK files in example01 are indeed regular ascii files). In regular runs pw2wannier90 will write the UNK as unformatted - hence you don't need the above line (ie wfvn_formatted=.false. is default) > > > Jonathan > > > > > -- > Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK > tel: +44 (0)1865 612797 ? ? ? ? ? ? ? ?http://users.ox.ac.uk/~oums0549/ > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > -- *********************************************************************************************** Nandan Tandon Department of Physics, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA ************************************************************************************************* From yunpwang at aphy.iphy.ac.cn Tue Jul 19 10:08:30 2011 From: yunpwang at aphy.iphy.ac.cn (Yun-Peng Wang) Date: Tue, 19 Jul 2011 08:08:30 +0000 (UTC) Subject: [Wannier] Invitation to connect on LinkedIn Message-ID: <195394460.9779991.1311062910630.JavaMail.app@ela4-bed82.prod> LinkedIn ------------ I'd like to add you to my professional network on LinkedIn. - Yun-Peng Yun-Peng Wang Research Professional China Confirm that you know Yun-Peng Wang https://www.linkedin.com/e/41efdi-gqal0883-14/isd/3580772489/_CNvPlFg/ -- (c) 2011, LinkedIn Corporation -------------- next part -------------- An HTML attachment was scrubbed... URL: From physyy at gmail.com Wed Jul 27 05:31:39 2011 From: physyy at gmail.com (Yun Yang) Date: Tue, 26 Jul 2011 22:31:39 -0500 Subject: [Wannier] problem about "kmesh_get_bvector: Not enough bvectors found" Message-ID: Dear all, I get an error when I run W90 on some structures. The error information is as follows *kmesh_get_bvector: Not enough bvectors found*. I had tested different values of *sheel_list* or enable it absent in seednmae.win file, but same error was occurred. Also, I had tried the *kmesh_tol=0.00001, *W90 can run without error. But the results are not accurate for me. Can you give me some suggestions how to fix it? The relevant portion of input/output is below. Thanks a lot, Yun Yang --------------------------------input---------------------------------- num_wann=91 num_bands=96 write_xyz = T use_bloch_phases = false iprint= 3 !kmesh_tol=0.00001 search_shells=16 shell_list : 1,2,3,4,5,6 dis_win_max = 6.16d0 dis_froz_max = 6.16d0 dis_num_iter = 200 dis_conv_tol = 1.0d-9 dis_conv_window = 20 num_iter = 1000 num_dump_cycles = 10 num_print_cycles = 10 conv_tol = 1.0d-9 conv_window = 20 begin unit_cell_cart 5.5337045 0.0000000 0.0000000 0.0000000 5.5337045 0.0000000 -0.0000033 -0.0161352 7.7771202 end unit_cell_cart mp_grid = 3 3 3 *........... ---------------------------------------------* output------------------------------------------------------- | Hamiltonian from external files : F | | System extended in : none | *----------------------------------------------------------------------------* Time to read parameters 0.002 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.269302 2 | | 2 0.378480 4 | | 3 0.464056 2 | | 4 0.464511 4 | | 5 0.464967 2 | | 6 0.535252 4 | | 7 0.538604 2 | | 8 0.598828 4 | | 9 0.599534 4 | | 10 0.657644 2 | | 11 0.658287 4 | | 12 0.658929 2 | | 13 0.756959 2 | | 14 0.756961 2 | | 15 0.758777 4 | | 16 0.759891 4 | +----------------------------------------------------------------------------+ | The b-vectors are set in the win file | Exiting....... kmesh_get_bvector: Not enough bvectors found -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Jul 27 11:14:27 2011 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 27 Jul 2011 10:14:27 +0100 Subject: [Wannier] problem about "kmesh_get_bvector: Not enough bvectors found" In-Reply-To: References: Message-ID: <7F44BBCF-F453-4E65-B8D4-A94EF8CF3937@materials.ox.ac.uk> Dear Yun Yung, The solution is to either increase or decrease kmesh_tol. Do not set search_shells or shell_list. Your unit cell causes some problems for the automatic shell finder routine in W90. It has a very slight distortion away from orthorhombic. The 2nd shell should contain b-vectors in the direction of a* and b* - the distortion breaks their symmetry. When kmesh_tol=0.00001 W90 treats them as degenerate (ie multiplicity of 4) When kmesh_tol : 0.0000001 W90 notices the degeneracy and gives two shells each with multiplicity 2. I've copied the full b_vector information below. Unfortunately it seems that the default value causes one check to pass and one to fail. I'll need to work on fixing that. Note that these are small differences, and I would not expect the two choices to give very different MLWF. Jonathan kmesh_tol : 0.0000001 | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.269302 6.884154 | | 2 0.000000 0.000000 -0.269302 6.884154 | | 3 0.378480 0.000000 0.000000 3.490474 | | 4 -0.378480 0.000000 0.000000 3.490474 | | 5 0.000000 0.378480 0.000785 3.480299 | | 6 0.000000 -0.378480 -0.000785 3.480299 | | 7 0.000000 0.378480 -0.268517 0.010178 | | 8 0.000000 -0.378480 0.268517 0.010178 | | 9 0.378480 0.000000 -0.269302 0.000002 | | 10 -0.378480 0.000000 0.269302 0.000002 | +----------------------------------------------------------------------------+ kmesh_tol : 0.00001 +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.269302 6.873978 | | 2 0.000000 0.000000 -0.269302 6.873978 | | 3 0.000000 0.378480 0.000785 3.480299 | | 4 0.378480 0.000000 0.000000 3.480299 | | 5 -0.378480 0.000000 0.000000 3.480299 | | 6 0.000000 -0.378480 -0.000785 3.480299 | | 7 0.000000 0.378480 -0.268517 0.010178 | | 8 0.000000 -0.378480 0.268517 0.010178 | | 9 0.378480 0.000000 0.269302 0.005089 | | 10 0.378480 0.000000 -0.269302 0.005089 | | 11 -0.378480 0.000000 0.269302 0.005089 | | 12 -0.378480 0.000000 -0.269302 0.005089 | -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From physyy at gmail.com Wed Jul 27 22:51:21 2011 From: physyy at gmail.com (Yun Yang) Date: Wed, 27 Jul 2011 15:51:21 -0500 Subject: [Wannier] problem about "kmesh_get_bvector: Not enough bvectors found" In-Reply-To: <7F44BBCF-F453-4E65-B8D4-A94EF8CF3937@materials.ox.ac.uk> References: <7F44BBCF-F453-4E65-B8D4-A94EF8CF3937@materials.ox.ac.uk> Message-ID: Dear Jonathan, Thank you for your reply. According to your reply, I decrease the *kmesh_tol * to *0.0000001*. I get the *amn and *mmn files successfully, but it get following error information when I run *wannier90* command again. I use W90 to get the wannier centres for calculating the polarizations. When I use *kmesh_tol*=*0.00001*, the polarization from wannier centres is different with that from bloch wave. For other structures where I do not set *kmesh_tol**,* the* *polarizations from the two methods are quit similar. So I conclude that the inconsistency may come from the *kmesh_tol*=*0.00001. *Your reply will be highly grateful. Best Wishes, Yun Yang -------------------------------------------------------------------------------output ---------------------------------------------------------------------------- +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.269302 2 | | 2 0.378480 2 | | 3 0.378481 2 | | 4 0.464056 2 | | 5 0.464511 2 | | 6 0.464511 2 | | 7 0.464967 2 | | 8 0.535252 4 | | 9 0.538604 2 | | 10 0.598828 2 | | 11 0.598828 2 | | 12 0.599534 2 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | Shell: 1 w_b 6.8943049 (Ang^2) | | Shell: 1 w_b 6.8943049 (Ang^2) | | Shell: 2 w_b 3.4904771 (Ang^2) | | Shell: 1 w_b 6.8942752 (Ang^2) | | Shell: 2 w_b 3.4904771 (Ang^2) | | Shell: 3 w_b 3.4904621 (Ang^2) | | Shell: 1 w_b 6.8841570 (Ang^2) | | Shell: 2 w_b 3.4904771 (Ang^2) | | Shell: 3 w_b 3.4802995 (Ang^2) | | Shell: 4 w_b 0.0101775 (Ang^2) | | Shell: 1 w_b 6.8841550 (Ang^2) | | Shell: 2 w_b 3.4904750 (Ang^2) | | Shell: 3 w_b 3.4802995 (Ang^2) | | Shell: 4 w_b 0.0101775 (Ang^2) | | Shell: 5 w_b 0.0000021 (Ang^2) | | The following shells are used: 1, 2, 3, 4, 5 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 2 | | 2 2 | | 3 2 | | 4 2 | | 5 2 | +----------------------------------------------------------------------------+ 0.143247 0.143248 Exiting....... 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