From vh261281 at dal.ca Sun May 1 14:07:25 2016 From: vh261281 at dal.ca (Vahid Askarpour) Date: Sun, 1 May 2016 12:07:25 +0000 Subject: [Wannier] Wannier functions for phosphorene Message-ID: <96092E12-F7B3-48F5-AC3D-A00BA9B42265@dal.ca> Dear Wannier Users, In the Wannier forum (http://mailman.qe-forge.org/pipermail/wannier/2015-June/001041.html), it is suggested that Wannier functions can be generated for phosphorene (10 valence+6 conduction) using sp3 projection but I noticed that the spreads are large. I have included the .win file at the end. The windows are consistent with the energy values in the .eig file. Final State WF centre and spread 1 ( 0.058106, 0.364134, 2.203320 ) 6.42369489 WF centre and spread 2 ( 0.363382, 0.029268, 1.768449 ) 5.62174328 WF centre and spread 3 ( -0.172524, 0.579602, 1.691755 ) 4.81604151 WF centre and spread 4 ( -0.341139, 0.008715, 2.377388 ) 2.87367367 WF centre and spread 5 ( 0.360205, 4.104384, 0.301798 ) 6.77275356 WF centre and spread 6 ( 0.278114, 3.655974, -0.149721 ) 9.99901839 WF centre and spread 7 ( -0.333338, 4.269468, -0.284828 ) 2.58433508 WF centre and spread 8 ( -0.275708, 3.519428, 0.280193 ) 5.61317656 WF centre and spread 9 ( 1.991154, 2.086262, 2.485397 ) 3.43708409 WF centre and spread 10 ( 1.873663, 1.416381, 1.724219 ) 4.87405020 WF centre and spread 11 ( 1.241545, 1.999978, 1.887498 ) 8.12099445 WF centre and spread 12 ( 1.156877, 1.269852, 2.309786 ) 6.38132297 WF centre and spread 13 ( 1.763745, 2.722892, 0.508121 ) 5.00442371 WF centre and spread 14 ( 2.010286, 2.198255, -0.297114 ) 2.96185255 WF centre and spread 15 ( 1.402020, 2.786170, -0.099259 ) 9.53353884 WF centre and spread 16 ( 1.312590, 2.118950, 0.458781 ) 5.36088784 Sum of centres and spreads ( 12.688979, 33.129715, 17.165781 ) 90.37859158 Spreads (Ang^2) Omega I = 50.276462026 ================ Omega D = 0.742952236 Omega OD = 39.359177316 Final Spread (Ang^2) Omega Total = 90.378591577 I do get very small spreads when I consider only the valence bands though. I would appreciate any suggestions as to how the spreads can be minimized. Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University Halifax, NS Canada num_wann = 16 num_iter = 100 dis_win_max=6 dis_froz_max= -0.1 begin atoms_frac P 0.010000000 0.081190508 0.152288548 P 0.010000000 0.918809429 0.001303918 P 0.510000000 0.418809492 0.152288548 P 0.510000000 0.581190571 0.001303918 end atoms_frac begin projections P:sp3 end projections begin unit_cell_cart bohr 6.166298 0 0 0 8.2238498 0 0 0 26.362484 end_unit_cell_cart mp_grid : 10 10 1 begin kpoints 0.0000000000000 0.0000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.1000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.2000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.3000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.4000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.5000000000000 0.0000000000000 0.0100000000000 ?.. ?.. end kpoints From vh261281 at dal.ca Wed May 4 14:40:34 2016 From: vh261281 at dal.ca (Vahid Askarpour) Date: Wed, 4 May 2016 12:40:34 +0000 Subject: [Wannier] Wannier functions for phosphorene In-Reply-To: <96092E12-F7B3-48F5-AC3D-A00BA9B42265@dal.ca> References: <96092E12-F7B3-48F5-AC3D-A00BA9B42265@dal.ca> Message-ID: <8176AE4D-1E42-4970-AA0D-83CB1666A498@dal.ca> Dear Wannier Users, Further to my query concerning the large spread in the Wannier functions of Phosphorene, I have found that for this structure, even the spread of the 10 Wannier functions of the valence band are dependent upon the number of bands in the DFT calculation. I first used 16 bands in DFT, but for Wannier analysis, I excluded bands 11-16. I get the following spreads: Final State WF centre and spread 1 ( 0.032619, -0.001266, 1.071738 ) 1.64069781 WF centre and spread 2 ( 1.664124, 2.180066, 1.073067 ) 1.64160850 WF centre and spread 3 ( 0.849094, 1.087359, 2.031593 ) 1.63889583 WF centre and spread 4 ( 0.853572, 3.270004, 0.113789 ) 1.64289554 WF centre and spread 5 ( 1.659337, 2.256282, -0.306527 ) 2.04709099 WF centre and spread 6 ( 2.480884, 3.258792, 0.108274 ) 1.64433084 WF centre and spread 7 ( 1.664159, 2.091514, 2.448504 ) 2.06656396 WF centre and spread 8 ( 0.031649, 0.083655, 2.447674 ) 2.06578072 WF centre and spread 9 ( 2.480164, 1.088250, 2.030320 ) 1.64259413 WF centre and spread 10 ( 3.294805, -0.083020, -0.303269 ) 2.06940059 Sum of centres and spreads ( 15.010408, 15.231636, 10.715164 ) 18.09985893 Then I included 24 bands in DFT, excluded 11-24 and got the following: Final State WF centre and spread 1 ( 3.232235, 4.221211, 1.464594 ) 1.53600401 WF centre and spread 2 ( 2.225527, 3.097919, 0.164328 ) 2.52306202 WF centre and spread 3 ( 3.257786, -0.033530, -0.233035 ) 1.95662307 WF centre and spread 4 ( 1.531352, 2.622350, -0.045056 ) 3.12446143 WF centre and spread 5 ( -2.120340, 0.967092, 1.968996 ) 2.09950243 WF centre and spread 6 ( 1.084863, 2.870595, -0.113348 ) 1.91457968 WF centre and spread 7 ( 1.879941, 2.425977, 0.961497 ) 1.48248823 WF centre and spread 8 ( 2.304219, 1.536780, 2.222690 ) 3.81535194 WF centre and spread 9 ( 3.225247, 0.150051, 2.122159 ) 2.92019866 WF centre and spread 10 ( 1.636450, 1.739929, 2.256592 ) 4.30047110 Sum of centres and spreads ( 18.257280, 19.598375, 10.769417 ) 25.67274257 Since I am not including conduction bands in the analysis (no disentanglement), I expect to get almost the same outcome. Or should I? I would appreciate any hint as to what I am missing here. Thank you, Vahid > On May 1, 2016, at 9:07 AM, Vahid Askarpour wrote: > > Dear Wannier Users, > > In the Wannier forum (http://mailman.qe-forge.org/pipermail/wannier/2015-June/001041.html), > it is suggested that Wannier functions can be generated for phosphorene (10 valence+6 conduction) using sp3 projection but I noticed that the spreads are large. I have included the .win file at the end. The windows are consistent with the energy values in the .eig file. > > Final State > WF centre and spread 1 ( 0.058106, 0.364134, 2.203320 ) 6.42369489 > WF centre and spread 2 ( 0.363382, 0.029268, 1.768449 ) 5.62174328 > WF centre and spread 3 ( -0.172524, 0.579602, 1.691755 ) 4.81604151 > WF centre and spread 4 ( -0.341139, 0.008715, 2.377388 ) 2.87367367 > WF centre and spread 5 ( 0.360205, 4.104384, 0.301798 ) 6.77275356 > WF centre and spread 6 ( 0.278114, 3.655974, -0.149721 ) 9.99901839 > WF centre and spread 7 ( -0.333338, 4.269468, -0.284828 ) 2.58433508 > WF centre and spread 8 ( -0.275708, 3.519428, 0.280193 ) 5.61317656 > WF centre and spread 9 ( 1.991154, 2.086262, 2.485397 ) 3.43708409 > WF centre and spread 10 ( 1.873663, 1.416381, 1.724219 ) 4.87405020 > WF centre and spread 11 ( 1.241545, 1.999978, 1.887498 ) 8.12099445 > WF centre and spread 12 ( 1.156877, 1.269852, 2.309786 ) 6.38132297 > WF centre and spread 13 ( 1.763745, 2.722892, 0.508121 ) 5.00442371 > WF centre and spread 14 ( 2.010286, 2.198255, -0.297114 ) 2.96185255 > WF centre and spread 15 ( 1.402020, 2.786170, -0.099259 ) 9.53353884 > WF centre and spread 16 ( 1.312590, 2.118950, 0.458781 ) 5.36088784 > Sum of centres and spreads ( 12.688979, 33.129715, 17.165781 ) 90.37859158 > > Spreads (Ang^2) Omega I = 50.276462026 > ================ Omega D = 0.742952236 > Omega OD = 39.359177316 > Final Spread (Ang^2) Omega Total = 90.378591577 > > > I do get very small spreads when I consider only the valence bands though. I would appreciate any suggestions as to how the spreads can be minimized. > > Thank you, > > Vahid > > Vahid Askarpour > Department of Physics and Atmospheric Science > Dalhousie University > Halifax, NS Canada > > > num_wann = 16 > num_iter = 100 > dis_win_max=6 > dis_froz_max= -0.1 > > begin atoms_frac > P 0.010000000 0.081190508 0.152288548 > P 0.010000000 0.918809429 0.001303918 > P 0.510000000 0.418809492 0.152288548 > P 0.510000000 0.581190571 0.001303918 > end atoms_frac > > begin projections > P:sp3 > end projections > > begin unit_cell_cart > bohr > 6.166298 0 0 > 0 8.2238498 0 > 0 0 26.362484 > end_unit_cell_cart > > mp_grid : 10 10 1 > > begin kpoints > 0.0000000000000 0.0000000000000 0.0000000000000 0.0100000000000 > 0.0000000000000 0.1000000000000 0.0000000000000 0.0100000000000 > 0.0000000000000 0.2000000000000 0.0000000000000 0.0100000000000 > 0.0000000000000 0.3000000000000 0.0000000000000 0.0100000000000 > 0.0000000000000 0.4000000000000 0.0000000000000 0.0100000000000 > 0.0000000000000 0.5000000000000 0.0000000000000 0.0100000000000 > ?.. > ?.. > end kpoints > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier From rzhao51 at yahoo.com Thu May 5 13:07:19 2016 From: rzhao51 at yahoo.com (r zh) Date: Thu, 5 May 2016 11:07:19 +0000 (UTC) Subject: [Wannier] (no subject) References: <2142891694.8800316.1462446439425.JavaMail.yahoo.ref@mail.yahoo.com> Message-ID: <2142891694.8800316.1462446439425.JavaMail.yahoo@mail.yahoo.com> Dear Wannier professors:? I happend the followed questions or errors when I calculate the band structure of CdSe which include 8 atoms.I'm starting use WANNIER90 to get bandstructure of any systems,so I do'nt kown how to solve it ,can you help?Thanks in advnce.sincerelyranwannier90.wout : '''????? 0???? 0.128E+05???? 0.0000000000??? 12835.6579533556?????? 1.44? <-- CONV ??????? O_D=? 10292.2348039 O_OD=?? 2372.0187820 O_TOT=? 12835.6579534 <-- SPRD ?------------------------------------------------------------------------------ ?Cycle:????? 1 ?wann_main: ZHEEV in internal_new_u_and_m failed, info=?????????? 65 ??????????? trying Schur decomposition instead ?wann_main: SCHUR failed, info=?????????? 66 ?Exiting....... ?wann_main: problem computing schur form 1''' -------------- next part -------------- An HTML attachment was scrubbed... URL: From vh261281 at dal.ca Mon May 9 13:04:04 2016 From: vh261281 at dal.ca (Vahid Askarpour) Date: Mon, 9 May 2016 11:04:04 +0000 Subject: [Wannier] Wannier functions for phosphorene Message-ID: Dear Wannier Users, I am posting my results for those who may be trying to run on phosphorene. The site-projected DOS suggests p-type orbitals around the Fermi energy. So the starting projection is px,py and pz. For 4 atoms, we are looking at 12 Wannier functions. After several oscillations, the disentanglement converged at ~34000 steps. There might be other projections that converge faster and the experts may want to comment on this. The .win file and the final spreads are given below. Vahid num_bands = 24 ! Number of bands in DFT runs num_wann = 12 dis_num_iter= 50000 num_iter = 500 guiding_centres = T dis_win_max = 2.8 ! This window includes 10 valence+6 conduction bands. Other higher bands will be disentangled by the code. dis_froz_max= -8.4 ! This window freezes the lowest 4 valence bands that are likely of s-type nature. dis_mix_ratio=0.6 wannier_plot = true begin atoms_frac P 0.010000000 0.081349295 0.069246404 P 0.010000000 0.918650702 0.000568359 P 0.510000000 0.418650705 0.069246404 P 0.510000000 0.581349298 0.000568359 end atoms_frac begin projections P:px;py;pz end projections begin unit_cell_cart bohr 6.16302463 0 0 0 8.23336025 0 0 0 57.9423435 end_unit_cell_cart mp_grid : 10 10 1 begin kpoints 0.0000000000000 0.0000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.1000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.2000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.3000000000000 0.0000000000000 0.0100000000000 0.0000000000000 0.4000000000000 0.0000000000000 0.0100000000000 ?.. ?.. end kpoints Final State WF centre and spread 1 ( 0.242787, 0.174703, 2.574026 ) 1.75469080 WF centre and spread 2 ( 0.847509, 1.088620, 1.872916 ) 1.59906375 WF centre and spread 3 ( -0.317262, -0.020831, 1.621790 ) 2.15003602 WF centre and spread 4 ( -0.177561, 4.182205, -0.433382 ) 1.75468767 WF centre and spread 5 ( 0.847850, 3.267964, -0.086775 ) 1.51341415 WF centre and spread 6 ( 0.382490, 4.377736, 0.518854 ) 2.15003893 WF centre and spread 7 ( 1.452709, 2.004344, 2.573599 ) 1.75346036 WF centre and spread 8 ( 2.478709, 1.088942, 2.227419 ) 1.51341362 WF centre and spread 9 ( 2.013757, 2.199224, 1.620709 ) 2.15028418 WF centre and spread 10 ( 1.873851, 2.352565, -0.432955 ) 1.75346401 WF centre and spread 11 ( 2.479049, 3.268287, 0.267728 ) 1.59906564 WF centre and spread 12 ( 1.312801, 2.157681, 0.519933 ) 2.15028322 Sum of centres and spreads ( 13.436689, 26.141440, 12.843862 ) 21.84190236 Spreads (Ang^2) Omega I = 19.457678400 ================ Omega D = 0.027123175 Omega OD = 2.357100786 Final Spread (Ang^2) Omega Total = 21.841902361 From elementh11 at gmail.com Wed May 11 23:37:05 2016 From: elementh11 at gmail.com (Adrian Popescu) Date: Wed, 11 May 2016 17:37:05 -0400 Subject: [Wannier] wannier error Message-ID: Hello, When running a wannier90.x -pp seedname I get the following error: param_get_projection: Problem reading m state into string What is the meaning of this error? Thank you, Adrian -------------- next part -------------- An HTML attachment was scrubbed... URL: From lxh204 at case.edu Tue May 17 02:15:35 2016 From: lxh204 at case.edu (Ling-yi Huang) Date: Mon, 16 May 2016 17:15:35 -0700 Subject: [Wannier] problem computing schur form Message-ID: Dear Users and Developers, I tried to use VASP with W90 to plot GW band structure, but I always got the following error: ------------------------------------------------------------------------------ Cycle: 1 wann_main: ZHEEV in internal_new_u_and_m failed, info= 15 trying Schur decomposition instead wann_main: SCHUR failed, info= 16 Exiting....... wann_main: problem computing schur form 1 I tried different lapacks as Prof. Yates suggested (in the following link: http://mailman.qe-forge.org/pipermail/wannier/2012-May/000513.html) , but I still got the same error. Please help me fix the problem. Any comments and suggestions are welcomed. Thanks Ling-Yi -------------- next part -------------- An HTML attachment was scrubbed... URL: From tabatabaei69 at gmail.com Tue May 17 05:36:53 2016 From: tabatabaei69 at gmail.com (fateme sadat Tabatabaei) Date: Tue, 17 May 2016 08:06:53 +0430 Subject: [Wannier] which band should be wannierise for transport properties? Message-ID: Hi everyone I'm investigating quantum transport properties. I have a question: which bands should be wannierise? valence? conduction? both of them? or all bands? From jesse.vaitkus at rmit.edu.au Tue May 17 05:47:57 2016 From: jesse.vaitkus at rmit.edu.au (Jesse Vaitkus) Date: Tue, 17 May 2016 13:47:57 +1000 Subject: [Wannier] which band should be wannierise for transport properties? In-Reply-To: References: Message-ID: This is a rather fundamental question, and for the most part depends on what you look to describe. Typically, with these sorts of calculations only a subset of bands are chosen via the following decisions: First, one decides an energy range they wish to model (typically about the Fermi energy) and they then include the bands in that energy window. Secondly one decides how many Wannier functions they'd like. A maximum of one per band will give the best results, fewer and you lead to an approximation. Thirdly, even if you have enough Wannier functions for your window, you need to see if any of the bands are 'entangled' by asking the question "Do they overlap with bands outside the calculation window?". If they are entangled, you should either increase your window until they or not OR select a frozen window which determines which band structure you want to 'lock in'. This can be a tricky problem. For initial projections, chemical intuition is required, if you have one Wannier site per band they will typically be bond centred, so you can use that as a starting point but the specifics are different for each system. I suggest you have a much larger look at your system, decide what it is that you are trying to model in terms of bands, energies, physics and the answer should hopefully come to you naturally. Cheers, Jesse Vaitkus On 17 May 2016 at 13:36, fateme sadat Tabatabaei wrote: > Hi everyone > I'm investigating quantum transport properties. > I have a question: which bands should be wannierise? > valence? conduction? both of them? or all bands? > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > -- ???????????????????????????????? Mr. Jesse Vaitkus MAIP BAppSc(Phys) Hons, BAppSc(Nano) PhD candidate Room 14.6.02 Chemical and Quantum Physics School of Applied Sciences RMIT University Victoria 3001 Australia jesse.vaitkus at rmit.edu.au ???????????????????????????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: From conn.orourke at yahoo.co.uk Wed May 18 23:45:25 2016 From: conn.orourke at yahoo.co.uk (Conn ORourke) Date: Wed, 18 May 2016 21:45:25 +0000 (UTC) Subject: [Wannier] wannier90 & vasp: Incorrect Cartesian Structures References: <96678164.7768463.1463607925795.JavaMail.yahoo.ref@mail.yahoo.com> Message-ID: <96678164.7768463.1463607925795.JavaMail.yahoo@mail.yahoo.com> Hi there, I was wondering if anyone could explain a problem I am seeing with the wannier90 library compiled in VASP. The problem is that the Cartesian coords in the seedname.win file generated by the library are different to that of the original POSCAR. Likewise the bond lengths from the wannier90_centres.xyz file are different to that of the POSCAR file. For example: For a POSCAR file with the following lattice: 15.932414 ?? 0.0000000?? 0.00000000 ?0.0000000?? 16.005113 ? 0.00000000 ?0.0000000?? 0.0000000?? 15.9324110 with the two first atoms: Direct ? 0.1665762551037838? 0.2052544038323533? 0.1664989385925252 ? 0.1796712991481728? 0.1930070499806985? 0.6768832070032641 and equivalent Cartesian coords: ?2.653962??????? 3.285120??????? 2.652730 ?2.862597??????? 3.089100?????? 10.784382 the wannier90.win file produced has: begin unit_cell_cart ??? 15.9324140???? 0.0000000???? 0.0000000 ???? 0.0000000??? 16.0051130???? 0.0000000 ???? 0.0000000???? 0.0000000??? 15.9324110 end unit_cell_cart begin atoms_cart Mg?????? 2.6899086???? 3.2554542???? 2.6535155 Mg?????? 2.8794998???? 3.0745452??? 10.7780014 If I generate the wannier90.win file by hand, and explicitly enter the correct Cartesian positions of the atoms into the atoms_cart block, those in the wannier90.wout file are again different. I also noticed that in the output file it says: ?Ignoring in input file Is there some reason why the atoms_cart block doesn't get read, or a flag to set the code to read it. Are these problems as a result of the compilation, or something else? Many thanks! -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Thu May 19 08:55:43 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 19 May 2016 06:55:43 +0000 Subject: [Wannier] wannier90 & vasp: Incorrect Cartesian Structures In-Reply-To: <96678164.7768463.1463607925795.JavaMail.yahoo@mail.yahoo.com> References: <96678164.7768463.1463607925795.JavaMail.yahoo.ref@mail.yahoo.com> <96678164.7768463.1463607925795.JavaMail.yahoo@mail.yahoo.com> Message-ID: Hi, I?m not sure of how the VASP interface works, but is it possible that you are relaxing the cell, and VASP (correctly, I guess) passes to Wannier90 the output (=relaxed) coordinates? Also, it is strongly suggested to sign your posts with your affiliation. 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 18 May 2016, at 23:45, Conn ORourke > wrote: Hi there, I was wondering if anyone could explain a problem I am seeing with the wannier90 library compiled in VASP. The problem is that the Cartesian coords in the seedname.win file generated by the library are different to that of the original POSCAR. Likewise the bond lengths from the wannier90_centres.xyz file are different to that of the POSCAR file. For example: For a POSCAR file with the following lattice: 15.932414 0.0000000 0.00000000 0.0000000 16.005113 0.00000000 0.0000000 0.0000000 15.9324110 with the two first atoms: Direct 0.1665762551037838 0.2052544038323533 0.1664989385925252 0.1796712991481728 0.1930070499806985 0.6768832070032641 and equivalent Cartesian coords: 2.653962 3.285120 2.652730 2.862597 3.089100 10.784382 the wannier90.win file produced has: begin unit_cell_cart 15.9324140 0.0000000 0.0000000 0.0000000 16.0051130 0.0000000 0.0000000 0.0000000 15.9324110 end unit_cell_cart begin atoms_cart Mg 2.6899086 3.2554542 2.6535155 Mg 2.8794998 3.0745452 10.7780014 If I generate the wannier90.win file by hand, and explicitly enter the correct Cartesian positions of the atoms into the atoms_cart block, those in the wannier90.wout file are again different. I also noticed that in the output file it says: Ignoring in input file Is there some reason why the atoms_cart block doesn't get read, or a flag to set the code to read it. Are these problems as a result of the compilation, or something else? Many thanks! _______________________________________________ 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 conn.orourke at yahoo.co.uk Thu May 19 13:44:52 2016 From: conn.orourke at yahoo.co.uk (Conn ORourke) Date: Thu, 19 May 2016 11:44:52 +0000 (UTC) Subject: [Wannier] wannier90 & vasp: Incorrect Cartesian Structures In-Reply-To: <1624699289.7936799.1463641938671.JavaMail.yahoo@mail.yahoo.com> References: <96678164.7768463.1463607925795.JavaMail.yahoo.ref@mail.yahoo.com> <96678164.7768463.1463607925795.JavaMail.yahoo@mail.yahoo.com> <1624699289.7936799.1463641938671.JavaMail.yahoo@mail.yahoo.com> Message-ID: <454098643.8243328.1463658292614.JavaMail.yahoo@mail.yahoo.com> Hello wannier90 list, I have found the root of the problem. My structure was a snapshot of an MD run. In the INCAR I had POTIM = 2.0 I had also explicitly set the calculation to be static with: NSW??? =????? 0???? (Max ionic steps) IBRION =??? -1 Despite this static setting, for some reason leaving the POTIM flag set caused the issue. Removing it solves the problem. Thanks, Conn ---------------Department of Chemistry University of Bath On Thursday, 19 May 2016, 7:55, Giovanni Pizzi wrote: Hi, I?m not sure of how the VASP interface works, but is it possible that you are relaxing the cell, and VASP (correctly, I guess) passes to Wannier90 the output (=relaxed) coordinates? Also, it is strongly suggested to sign your posts with your affiliation. Best,Giovanni --?Giovanni PizziTheory and Simulation of Materials and MARVEL, EPFLhttp://people.epfl.ch/giovanni.pizzihttp://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 18 May 2016, at 23:45, Conn ORourke wrote: Hi there, I was wondering if anyone could explain a problem I am seeing with the wannier90 library compiled in VASP. The problem is that the Cartesian coords in the seedname.win file generated by the library are different to that of the original POSCAR. Likewise the bond lengths from the wannier90_centres.xyz file are different to that of the POSCAR file. For example: For a POSCAR file with the following lattice: 15.932414 ?? 0.0000000?? 0.00000000 ?0.0000000?? 16.005113 ? 0.00000000 ?0.0000000?? 0.0000000?? 15.9324110 with the two first atoms: Direct ? 0.1665762551037838? 0.2052544038323533? 0.1664989385925252 ? 0.1796712991481728? 0.1930070499806985? 0.6768832070032641 and equivalent Cartesian coords: ?2.653962??????? 3.285120??????? 2.652730 ?2.862597??????? 3.089100?????? 10.784382 the wannier90.win file produced has: begin unit_cell_cart ??? 15.9324140???? 0.0000000???? 0.0000000 ???? 0.0000000??? 16.0051130???? 0.0000000 ???? 0.0000000???? 0.0000000??? 15.9324110 end unit_cell_cart begin atoms_cart Mg?????? 2.6899086???? 3.2554542???? 2.6535155 Mg?????? 2.8794998???? 3.0745452??? 10.7780014 If I generate the wannier90.win file by hand, and explicitly enter the correct Cartesian positions of the atoms into the atoms_cart block, those in the wannier90.wout file are again different. I also noticed that in the output file it says: ?Ignoring in input file Is there some reason why the atoms_cart block doesn't get read, or a flag to set the code to read it. Are these problems as a result of the compilation, or something else? Many thanks! _______________________________________________ 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 kongxru at gmail.com Sat May 21 09:15:05 2016 From: kongxru at gmail.com (xiangru kong) Date: Sat, 21 May 2016 15:15:05 +0800 Subject: [Wannier] About disentanglement keywords in wannier90.win Message-ID: Dear all, I am seeking help for the parameters in wannier90.win. The 1st one I am confusing is num_wann and num_bands. In my opinon now, if i want to focus on all the valence bands only for the insulators , the num_wann and num_bands should be the same, for this is the isolated bands. However, if I want to include some conduction bands, the num_bands should be larger than num_bands for this is the case entangled bands. Is it right? The 2nd is the disentanglement parameters. The user guide tells us that the disentanglement keywords will be actived if num_wann < num_bands, but if the num_wann=num_bands, does the keywords in disentanglement still works well ? More I want to know is how to set correctly the dis_win_max(min) and dis_froze_max(min)? the 3th how can I make sure the results by wannier90 is good ? Is comparing the band structures by wannier90 with DFT a good way? the 4th if I have atom orbitals projected like s, px, py, pz, what is the difference between projected WFs (num_iter=0) and MLWFs (num_iter=1000 as an example)? All the best to all Xiangru Kong -------------- next part -------------- An HTML attachment was scrubbed... URL: From singhnisha92 at gmail.com Tue May 24 06:54:40 2016 From: singhnisha92 at gmail.com (Nisha Singh) Date: Tue, 24 May 2016 10:24:40 +0530 Subject: [Wannier] VASP2WANNIER interface problem Message-ID: Hi all, I am new to wannier90 and recently compiled the code. To produce DFT results i use VASP so i recompiled VASP with wannier by adding -DVASP2WANNIER90 tag in the CPP line and adding the path of the libwannier.a in the LIB line. The copilation was successful but when i run the code to generate wannier.win file i get an error Error: You must specify num_wann Error: examine the output/error file for details The wannier.win file is generated but has only one line in it num_wann = 8 ! set to NBANDS by VASP Till now I could not figure out the mistake any help in this direction would be really helpful. -------------- next part -------------- An HTML attachment was scrubbed... URL: From conn.orourke at yahoo.co.uk Tue May 24 10:06:05 2016 From: conn.orourke at yahoo.co.uk (Conn ORourke) Date: Tue, 24 May 2016 08:06:05 +0000 (UTC) Subject: [Wannier] VASP2WANNIER interface problem In-Reply-To: References: Message-ID: <1821511302.2632073.1464077165577.JavaMail.yahoo@mail.yahoo.com> Hi Nisha, I had some trouble getting the library to play nice with VASP in the first instance. When I ran the code with the wannier90 flag turned on it didn't produce the correct wannier90.win file, just wrote the num_wann input (as in your case). The only compiler I could get it to work correctly with was the Intel mpi compilers, with mkl.? If compilation isn't the problem, there is an example for using wannier90 with VASP here:Bandstructure of Si in GW (VASP2WANNIER90) - Vaspwiki | ? | | ? | ? | ? | ? | ? | | Bandstructure of Si in GW (VASP2WANNIER90) - VaspwikiDescription: calculation of the bandstructure of Si in GW using the VASP2WANNIER90 interface. | | | | View on cms.mpi.univie.ac.at | Preview by Yahoo | | | | ? | which may be useful. All the best, Conn On Tuesday, 24 May 2016, 5:55, Nisha Singh wrote: Hi all, I am new to wannier90 and recently compiled the code. To produce DFT results i use VASP so i recompiled VASP with wannier by adding -DVASP2WANNIER90 tag in the CPP line and adding the path of the libwannier.a in the LIB line. The copilation was successful but when i run the code to generate wannier.win file i get an error? Error: You must specify num_wannError: examine the output/error file for details The wannier.win file is generated but has only one line in it? ?num_wann = ? ? 8 ?! set to NBANDS by VASP Till now I could not figure out the mistake any help in this direction would be really helpful. _______________________________________________ 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 tabatabaei69 at gmail.com Tue May 24 16:27:40 2016 From: tabatabaei69 at gmail.com (fateme sadat Tabatabaei) Date: Tue, 24 May 2016 18:57:40 +0430 Subject: [Wannier] About disentanglement keywords in wannier90.win Message-ID: On 5/21/16, wannier-request at quantum-espresso.org 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. About disentanglement keywords in wannier90.win (xiangru kong) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sat, 21 May 2016 15:15:05 +0800 > From: xiangru kong > To: wannier at quantum-espresso.org > Subject: [Wannier] About disentanglement keywords in wannier90.win > Message-ID: > > Content-Type: text/plain; charset="utf-8" > > Dear all, > > I am seeking help for the parameters in wannier90.win. > > The 1st one I am confusing is num_wann and num_bands. > In my opinon now, if i want to focus on all the valence bands only for the > insulators , the num_wann and num_bands should be the same, for this is the > isolated bands. However, if I want to include some conduction bands, the > num_bands should be larger than num_bands for this is the case entangled > bands. Is it right? > > The 2nd is the disentanglement parameters. > > The user guide tells us that the disentanglement keywords will be actived > if num_wann < num_bands, but if the num_wann=num_bands, does the keywords > in disentanglement still works well ? > More I want to know is how to set correctly the dis_win_max(min) and > dis_froze_max(min)? > > the 3th > how can I make sure the results by wannier90 is good ? Is comparing the > band structures by wannier90 with DFT a good way? > > the 4th > > if I have atom orbitals projected like s, px, py, pz, what is the > difference between projected WFs (num_iter=0) and MLWFs (num_iter=1000 as > an example)? > > > > > All the best to all > Xiangru Kong > -------------- 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 100, Issue 9 > *************************************** > Hi Xiangru I'm new in wannier but I hope this will be helpful. About your 1st and 2nd question: I understand that when you have some entangled bands in some energies you should use dis_win_max(min) and dis_froze_max(min) for those energies. For your 3th question:There is 4 criterion: 1.In the output file you should see this:<<< Wannierisation convergence criteria satisfied >>> 2.WF spread (for final state) should be < 5 angstrom 3. Maximum Im/Re Ratio should be < 10^-4 4. And finally comparing the band structures by wannier90 with DFT And about your 4th question:There is difference between them in spreads and centre.you can see their difference by plot wanniers (with xcrysden)of your system and also in your output. Actually we expect these difference because the pz or etc are isolated atom's orbitals. Best Fateme