From gianluca.giovannetti at gmail.com Sat Dec 3 15:39:35 2011 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Sat, 3 Dec 2011 15:39:35 +0100 Subject: [Wannier] about the wannier90_hr.dat file Message-ID: Dear All, i have performed calculations on a organic molecular crystal using PW code. doing this i reproduce correctly the band structure i found in the literature. i have then used WANNIER90 code to get the Hamiltonian matrix elements (written in wannier90_hr.dat file) as i want to know the hopping parameters between different molecular sites. Once i plot the file wannier90_band.dat produced by WANNIER90 these bands correctly reproduce the PW bands. Moreover the file wannier90_hr.dat file seems to contain reasonable informations. However in the wannier90.wout the spread of one of the Wannier functions is very large (----> 152.37216676): Cycle: 1000 LINE --> Iteration : 1000 LINE --> Spread at initial point : 181.645172268384 LINE --> Spread at trial step : 181.645172268384 LINE --> Slope along search direction : -2.431285074681767E-017 LINE --> ||SD gradient||^2 : 2.434718719629064E-015 LINE --> Trial step length : 2.00000000000000 LINE --> Optimal parabolic step length : 3.420559126041558E-004 LINE --> Spread at predicted minimum : 181.645172268384 LINE --> CG coefficient : 0.999997853070419 WF centre and spread 1 ( 6.466896, 3.625330, 2.430574 ) 152.37216676 WF centre and spread 2 ( 5.485734, 9.409137, 8.702740 ) 9.81928932 WF centre and spread 3 ( 7.666070, 4.358506, 8.556600 ) 9.83226929 WF centre and spread 4 ( 3.155228, 4.303197, 8.509269 ) 9.62144690 Sum of centres and spreads ( 22.773929, 21.696169, 28.199184 ) 181.64517227 1000 0.000E+00 0.0000000493 181.6451722684 36.56 <-- CONV O_D= 142.5795768 O_OD= 0.0828030 O_TOT= 181.6451723 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= 0.2692291E-14 O_TOT= 0.0000000E+00 <-- DLTA ------------------------------------------------------------------------------ The 4 WFs should have more or less the same spread. Attached the input file for WANNIER90 i used. I have two questions: 1) Can i trust the output file wannier90_hr.dat in this case? 2) How can i get a small SPREAD? i thank you in advance. cheers, Gianluca Giovannetti http://www.sissa.it/main/?p=PHONEBOOK&surname=Giovannetti&name=Gianluca -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier90.win Type: application/octet-stream Size: 8200 bytes Desc: not available URL: From jonathan.yates at materials.ox.ac.uk Mon Dec 5 01:01:20 2011 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Mon, 5 Dec 2011 00:01:20 +0000 Subject: [Wannier] about the wannier90_hr.dat file In-Reply-To: References: Message-ID: <4819CB36-175C-4448-B0B6-7701BFAFAE98@materials.ox.ac.uk> On 3 Dec 2011, at 14:39, Gianluca Giovannetti wrote: > Dear All, > > > However in the wannier90.wout the spread of one of the Wannier functions is very large (----> 152.37216676): > > Cycle: 1000 > WF centre and spread 1 ( 6.466896, 3.625330, 2.430574 ) 152.37216676 > WF centre and spread 2 ( 5.485734, 9.409137, 8.702740 ) 9.81928932 > WF centre and spread 3 ( 7.666070, 4.358506, 8.556600 ) 9.83226929 > WF centre and spread 4 ( 3.155228, 4.303197, 8.509269 ) 9.62144690 > Sum of centres and spreads ( 22.773929, 21.696169, 28.199184 ) 181.64517227 > > 2) How can i get a small SPREAD? Gianluca, Try re-running the calculation with guiding_centres = T I think you have a problem with the code finding the wrong branch cut for the complex log in the evaluation of Omega_D (ie your total Omega_D is huge, but Omega_OD is sensible). The guiding centres option should help take the correct branch cut. 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 gianluca.giovannetti at gmail.com Tue Dec 6 09:31:21 2011 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Tue, 6 Dec 2011 09:31:21 +0100 Subject: [Wannier] about the wannier90_hr.dat file In-Reply-To: <4819CB36-175C-4448-B0B6-7701BFAFAE98@materials.ox.ac.uk> References: <4819CB36-175C-4448-B0B6-7701BFAFAE98@materials.ox.ac.uk> Message-ID: Dear Jonathan, thank you for the reply. Using: guiding_centres = T the situation improves: Cycle: 1000 LINE --> Iteration : 1000 LINE --> Spread at initial point : 87.6286372239062 LINE --> Spread at trial step : 87.6286372239063 LINE --> Slope along search direction : -1.541916642988277E-017 LINE --> ||SD gradient||^2 : 1.544096354738086E-015 LINE --> Trial step length : 2.00000000000000 LINE --> Optimal parabolic step length : 4.338226673863846E-004 LINE --> Spread at predicted minimum : 87.6286372239062 LINE --> CG coefficient : 0.999995534026802 WF centre and spread 1 ( 8.776812, 0.465560, 7.738687 ) 58.36280050 <<<----------- WF centre and spread 2 ( 5.485742, 9.409140, 8.702739 ) 9.81781675 WF centre and spread 3 ( 7.665904, 4.358372, 8.556469 ) 9.82773595 WF centre and spread 4 ( 3.155283, 4.303197, 8.509082 ) 9.62028402 Sum of centres and spreads ( 25.083740, 18.536269, 33.506978 ) 87.62863722 1000 0.000E+00 0.0000000393 87.6286372239 35.11 <-- CONV O_D= 48.5782103 O_OD= 0.0676344 O_TOT= 87.6286372 <-- SPRD Delta: O_D= 0.0000000E+00 O_OD= -0.1554312E-14 O_TOT= 0.0000000E+00 <-- DLTA the center of the first WF is now at the correct place (center of one of the molecular sites) but still the spread is too big. :-( cheers, Gianluca On Mon, Dec 5, 2011 at 1:01 AM, Jonathan Yates < jonathan.yates at materials.ox.ac.uk> wrote: > > On 3 Dec 2011, at 14:39, Gianluca Giovannetti wrote: > > > Dear All, > > > > > > However in the wannier90.wout the spread of one of the Wannier functions > is very large (----> 152.37216676): > > > > Cycle: 1000 > > WF centre and spread 1 ( 6.466896, 3.625330, 2.430574 ) > 152.37216676 > > WF centre and spread 2 ( 5.485734, 9.409137, 8.702740 ) > 9.81928932 > > WF centre and spread 3 ( 7.666070, 4.358506, 8.556600 ) > 9.83226929 > > WF centre and spread 4 ( 3.155228, 4.303197, 8.509269 ) > 9.62144690 > > Sum of centres and spreads ( 22.773929, 21.696169, 28.199184 ) > 181.64517227 > > > > 2) How can i get a small SPREAD? > > Gianluca, > > Try re-running the calculation with > guiding_centres = T > > I think you have a problem with the code finding the wrong branch cut for > the complex log in the evaluation of Omega_D (ie your total Omega_D is > huge, but Omega_OD is sensible). The guiding centres option should help > take the correct branch cut. > > > 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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: From gianluca.giovannetti at gmail.com Tue Dec 6 10:57:27 2011 From: gianluca.giovannetti at gmail.com (Gianluca Giovannetti) Date: Tue, 6 Dec 2011 10:57:27 +0100 Subject: [Wannier] about the wannier90_hr.dat file In-Reply-To: <758328627.98731323162759550.JavaMail.root@ekist2> References: <758328627.98731323162759550.JavaMail.root@ekist2> Message-ID: Dear youngsu thank you for the reply. the building block of the unit cell i`m working with it is made of sites which are molecules. then the main point is that i`m working with molecular orbitals. the wavefunction of each molecular orbital is a combination of atomic wavefunctions of the ions sitting to form each molecule. i see difficult to feed this input in WANNIER90 and this is the reason to choose "random" (for 3 of the 4 wavefunctions in the listed case seems to work). molecular orbitals have in general small overlap and this corresponds to narrow bands. cheers, Gianluca 2011/12/6 ??? > Dear Gianluca, > > > > I looked through your input file and it seems that it would be really > difficult to get WFs having small spreads. > > You have very large simulation cell with many many atoms but you start > from "random" projections... > > I think you should at least give a good initial guess. > > In addition, your window seems very narrow and frozen window is almost as > large as the whole window. I don't know what kind of WFs you try to get, > but s or p or sp hybrid orbitals would cover much larger energy range. > > > > Hope this helps. > > > > youngsu > > > > > ----- Original Message ----- > > From : Gianluca Giovannetti [gianluca.giovannetti at gmail.com] > > Sent : 2011-12-06 17:31:44.0 > > To : Jonathan Yates **, > > CC : wannier at quantum-espresso.org **, > > Subject : Re: [Wannier] about the wannier90_hr.dat file > > _______________________________________________ > Wannier mailing listWannier at quantum-espresso.orghttp://www.democritos.it/mailman/listinfo/wannier > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From brad.malone at gmail.com Tue Dec 6 20:25:58 2011 From: brad.malone at gmail.com (Brad Malone) Date: Tue, 6 Dec 2011 11:25:58 -0800 Subject: [Wannier] dis_project ZGESVD error Message-ID: Hi, I am using wannier in library mode for calculations on a system as a function of pressure. I am able to successfully wannierize the system for 20,25,30, and 40 GPa with essentially no change in the p.win file except for a slight change to the frozen window range (to account for the increase in the bandwidth as a function of pressure). However, when I try to do it for 50 GPa, for the same system and parameters, I get the error: Unitarised projection of Wannier functions > > ------------------------------------------ > > A_mn = --> S = A.A^+ --> U = S^-1/2.A > In dis_project... ERROR: IN ZGESVD IN dis_project > K-POINT NKP= 1 INFO= 7 > Exiting....... > dis_project: problem in ZGESVD 1 I was originally using 'random' projections, since that is what has worked for me for the previous pressures. When I saw this message I tried fiddling with the projections, the number of wannier functions, and the number of input bands, but nothing changed (except changing the number of wannier functions changes the value for INFO). Any idea what might be going wrong with this, or additional things I could try? Thanks for the help! Best, Brad UC Berkeley -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Dec 7 12:11:03 2011 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 7 Dec 2011 11:11:03 +0000 Subject: [Wannier] dis_project ZGESVD error In-Reply-To: References: Message-ID: <7F921E85-8DAB-4ED3-BB90-E396772FCFA7@materials.ox.ac.uk> On 6 Dec 2011, at 19:25, Brad Malone wrote: > Hi, I am using wannier in library mode for calculations on a system as a function of pressure. I am able to successfully wannierize the system for 20,25,30, and 40 GPa with essentially no change in the p.win file except for a slight change to the frozen window range (to account for the increase in the bandwidth as a function of pressure). > > However, when I try to do it for 50 GPa, for the same system and parameters, I get the error: > > > Unitarised projection of Wannier functions > ------------------------------------------ > A_mn = --> S = A.A^+ --> U = S^-1/2.A > In dis_project... ERROR: IN ZGESVD IN dis_project > K-POINT NKP= 1 INFO= 7 > Exiting....... > dis_project: problem in ZGESVD 1 > > I was originally using 'random' projections, since that is what has worked for me for the previous pressures. When I saw this message I tried fiddling with the projections, the number of wannier functions, and the number of input bands, but nothing changed (except changing the number of wannier functions changes the value for INFO). Brad, The error means that that singular value decomposition has failed to converge. It's being used to compute the initial guess for the unitary rotation. I've never encountered this error before, and from your description it is not at all obvious what might cause it. Perhaps it is worth trying a different set of math libraries. (eg if you are using mkl, try the netlib lapack). Otherwise, if no-one else has a solution, you could send the files (win, eig, amn, mmn) to me. 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 nicola.marzari at epfl.ch Wed Dec 7 13:19:14 2011 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Wed, 07 Dec 2011 13:19:14 +0100 Subject: [Wannier] dis_project ZGESVD error In-Reply-To: <7F921E85-8DAB-4ED3-BB90-E396772FCFA7@materials.ox.ac.uk> References: <7F921E85-8DAB-4ED3-BB90-E396772FCFA7@materials.ox.ac.uk> Message-ID: <4EDF59C2.6040606@epfl.ch> Dear Brad, a guess is that your random projections, projected on the kohn-sham manifold, end up having a couple of them that are almost linearly dependent. Can you choose instead a regular mesh of centers for the projections, or maybe something slightly more physical? If your system is large, you could try the gamma sampling only - that typically does not need projections, and you could use the results as centers for the next set of projections? nic On 12/7/11 12:11 PM, Jonathan Yates wrote: > > On 6 Dec 2011, at 19:25, Brad Malone wrote: > >> Hi, I am using wannier in library mode for calculations on a system as a function of pressure. I am able to successfully wannierize the system for 20,25,30, and 40 GPa with essentially no change in the p.win file except for a slight change to the frozen window range (to account for the increase in the bandwidth as a function of pressure). >> >> However, when I try to do it for 50 GPa, for the same system and parameters, I get the error: >> >> >> Unitarised projection of Wannier functions >> ------------------------------------------ >> A_mn = --> S = A.A^+ --> U = S^-1/2.A >> In dis_project... ERROR: IN ZGESVD IN dis_project >> K-POINT NKP= 1 INFO= 7 >> Exiting....... >> dis_project: problem in ZGESVD 1 >> >> I was originally using 'random' projections, since that is what has worked for me for the previous pressures. When I saw this message I tried fiddling with the projections, the number of wannier functions, and the number of input bands, but nothing changed (except changing the number of wannier functions changes the value for INFO). > > Brad, > > The error means that that singular value decomposition has failed to converge. It's being used to compute the initial guess for the unitary rotation. > > I've never encountered this error before, and from your description it is not at all obvious what might cause it. Perhaps it is worth trying a different set of math libraries. (eg if you are using mkl, try the netlib lapack). > > Otherwise, if no-one else has a solution, you could send the files (win, eig, amn, mmn) to me. > > Jonathan > > > > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL From brad.malone at gmail.com Sat Dec 10 00:51:45 2011 From: brad.malone at gmail.com (Brad Malone) Date: Fri, 9 Dec 2011 15:51:45 -0800 Subject: [Wannier] dis_project ZGESVD error Message-ID: Jonathan and Nicola, Thanks for the suggestions. I tried different libraries on the machine I was using and was not able to avoid the problem. However, I found out that if I use pw2wannier and get the .amn, .mmn, and .eig files, take those to my local machine, and run Wannier as a standalone program rather than as a library, that everything is easily wannierized. So I suppose this suggests that either the difference is the math libraries I'm using on my local machine, some subtlety between the Wannier standalone program and running as a library, or another issue possibly related to the code which calls Wannier as a library. Anyway, I had the Wannier standalone program write out the two Wannier rotation U matrices, multiplied them together, and then had my original code use that rotation matrix and continue on with its work. Tests on pressures for which both methods work yield the same answer so I am content with this. Thanks again, Brad On Thu, Dec 8, 2011 at 12:40 AM, wrote: > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/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. Re: dis_project ZGESVD error (Jonathan Yates) > 2. Re: dis_project ZGESVD error (Nicola Marzari) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 7 Dec 2011 11:11:03 +0000 > From: Jonathan Yates > Subject: Re: [Wannier] dis_project ZGESVD error > To: "wannier at quantum-espresso.org" > Message-ID: <7F921E85-8DAB-4ED3-BB90-E396772FCFA7 at materials.ox.ac.uk> > Content-Type: text/plain; charset="us-ascii" > > > On 6 Dec 2011, at 19:25, Brad Malone wrote: > > > Hi, I am using wannier in library mode for calculations on a system as a > function of pressure. I am able to successfully wannierize the system for > 20,25,30, and 40 GPa with essentially no change in the p.win file except > for a slight change to the frozen window range (to account for the increase > in the bandwidth as a function of pressure). > > > > However, when I try to do it for 50 GPa, for the same system and > parameters, I get the error: > > > > > > Unitarised projection of Wannier functions > > ------------------------------------------ > > A_mn = --> S = A.A^+ --> U = S^-1/2.A > > In dis_project... ERROR: IN ZGESVD IN dis_project > > K-POINT NKP= 1 INFO= 7 > > Exiting....... > > dis_project: problem in ZGESVD 1 > > > > I was originally using 'random' projections, since that is what has > worked for me for the previous pressures. When I saw this message I tried > fiddling with the projections, the number of wannier functions, and the > number of input bands, but nothing changed (except changing the number of > wannier functions changes the value for INFO). > > Brad, > > The error means that that singular value decomposition has failed to > converge. It's being used to compute the initial guess for the unitary > rotation. > > I've never encountered this error before, and from your description it is > not at all obvious what might cause it. Perhaps it is worth trying a > different set of math libraries. (eg if you are using mkl, try the netlib > lapack). > > Otherwise, if no-one else has a solution, you could send the files (win, > eig, amn, mmn) to me. > > Jonathan > > > > > -- > Department of Materials, University of Oxford, Parks Road, Oxford, OX1 > 3PH, UK > tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ > > > > ------------------------------ > > Message: 2 > Date: Wed, 07 Dec 2011 13:19:14 +0100 > From: Nicola Marzari > Subject: Re: [Wannier] dis_project ZGESVD error > Cc: "wannier at quantum-espresso.org" > Message-ID: <4EDF59C2.6040606 at epfl.ch> > Content-Type: text/plain; charset=ISO-8859-1; format=flowed > > > > Dear Brad, > > > a guess is that your random projections, projected on the kohn-sham > manifold, end up having a couple of them that are almost linearly > dependent. > > Can you choose instead a regular mesh of centers for the projections, > or maybe something slightly more physical? > > If your system is large, you could try the gamma sampling only - > that typically does not need projections, and you could use the results > as centers for the next set of projections? > > nic > > > On 12/7/11 12:11 PM, Jonathan Yates wrote: > > > > On 6 Dec 2011, at 19:25, Brad Malone wrote: > > > >> Hi, I am using wannier in library mode for calculations on a system as > a function of pressure. I am able to successfully wannierize the system for > 20,25,30, and 40 GPa with essentially no change in the p.win file except > for a slight change to the frozen window range (to account for the increase > in the bandwidth as a function of pressure). > >> > >> However, when I try to do it for 50 GPa, for the same system and > parameters, I get the error: > >> > >> > >> Unitarised projection of Wannier functions > >> ------------------------------------------ > >> A_mn = --> S = A.A^+ --> U = S^-1/2.A > >> In dis_project... ERROR: IN ZGESVD IN dis_project > >> K-POINT NKP= 1 INFO= 7 > >> Exiting....... > >> dis_project: problem in ZGESVD 1 > >> > >> I was originally using 'random' projections, since that is what has > worked for me for the previous pressures. When I saw this message I tried > fiddling with the projections, the number of wannier functions, and the > number of input bands, but nothing changed (except changing the number of > wannier functions changes the value for INFO). > > > > Brad, > > > > The error means that that singular value decomposition has failed to > converge. It's being used to compute the initial guess for the unitary > rotation. > > > > I've never encountered this error before, and from your description it > is not at all obvious what might cause it. Perhaps it is worth trying a > different set of math libraries. (eg if you are using mkl, try the netlib > lapack). > > > > Otherwise, if no-one else has a solution, you could send the files > (win, eig, amn, mmn) to me. > > > > Jonathan > > > > > > > > > > > -- > > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > > > ------------------------------ > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > End of Wannier Digest, Vol 49, Issue 5 > ************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: From gzqdyouxiang at 163.com Wed Dec 21 10:14:34 2011 From: gzqdyouxiang at 163.com (=?GBK?B?uPDWvsb0?=) Date: Wed, 21 Dec 2011 17:14:34 +0800 (CST) Subject: [Wannier] how can I find the hybridization of Mn and O using wien2kwannier Message-ID: <79cda453.cd56.1345fe69648.Coremail.gzqdyouxiang@163.com> Dear wien2kwannier users, Recently, I am trying to recreate the results of PRB 81 245108 to study how to analyse the hybridization degree of Mn-eg and O2p in different structual LaMnO3, such as cubic structure, JT distortion structure and GdFeO3 distortion, using wien2kwannier. In this paper, authors construct the wannier funtions using two eg orbitals, and give the valuee of the on-site, nearest-, and next-nearest-neighbor matrix elements. Now, my questions are that how to find the dopping parameters of Mn-eg and O-2p in different structures, where they are? my recalculation results are shown following: lamno3-cubic_hr.dat: written on 21Dec2011 at 13:07:58 2 125 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -2 -2 -2 1 1 -0.010961 0.024772 -2 -2 -2 2 1 -0.015522 -0.000039 -2 -2 -2 1 2 0.001917 -0.002395 -2 -2 -2 2 2 0.012005 -0.024772 -2 -2 -1 1 1 -0.028776 -0.013984 -2 -2 -1 2 1 0.014468 -0.008364 -2 -2 -1 1 2 0.026051 -0.007063 -2 -2 -1 2 2 0.027459 0.013984 -2 -2 0 1 1 0.003753 0.014985 -2 -2 0 2 1 -0.040336 -0.042393 -2 -2 0 1 2 0.014088 0.013595 -2 -2 0 2 2 -0.004742 -0.014985 -2 -2 1 1 1 -0.040294 0.023129 -2 -2 1 2 1 0.015776 0.029982 -2 -2 1 1 2 0.006356 -0.007201 -2 -2 1 2 2 0.038977 -0.023129 -2 -2 2 1 1 0.001340 0.000842 -2 -2 2 2 1 -0.007451 -0.016695 -2 -2 2 1 2 0.010380 -0.020697 -2 -2 2 2 2 -0.000296 -0.000842 -2 -1 -2 1 1 -0.021287 0.008530 -2 -1 -2 2 1 -0.021713 0.030553 -2 -1 -2 1 2 0.022010 0.028372 -2 -1 -2 2 2 0.019970 -0.008530 -2 -1 -1 1 1 -0.022207 -0.009959 -2 -1 -1 2 1 -0.034706 0.059532 -2 -1 -1 1 2 -0.046899 -0.050065 -2 -1 -1 2 2 0.028823 0.009959 -2 -1 0 1 1 -0.006521 -0.014282 -2 -1 0 2 1 -0.016811 0.010050 -2 -1 0 1 2 -0.020717 -0.027994 where is the t (the hybridization of Mn-eg and O-2p)? Thank you for your attention! -------------- next part -------------- An HTML attachment was scrubbed... URL: From nicolas.lorente at cin2.es Wed Dec 21 12:05:01 2011 From: nicolas.lorente at cin2.es (Nicolas Lorente) Date: Wed, 21 Dec 2011 12:05:01 +0100 Subject: [Wannier] how can I find the hybridization of Mn and O usingwien2kwannier In-Reply-To: <79cda453.cd56.1345fe69648.Coremail.gzqdyouxiang@163.com> References: <79cda453.cd56.1345fe69648.Coremail.gzqdyouxiang@163.com> Message-ID: <4EF1BD5D.4090505@cin2.es> On 21/12/11 10:14, ??? wrote: > where is the t (the hybridization of Mn-eg and O-2p)? > Thank you for your attention! > Please, read page 69 of the user guide for wannier90, section 8.18 seedname_hr.dat. There you have all you need. Best wishes, Nicol?s -- Nicol?s Lorente Centro de Investigaci?n en Nanociencia y Nanotecnolog?a Campus de la UAB E-08193 Bellaterra Tel. (+34) 935868410 -------------- next part -------------- A non-text attachment was scrubbed... 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