From jxzhu at lanl.gov Sun Aug 1 18:43:29 2010 From: jxzhu at lanl.gov (Jian-Xin Zhu) Date: Sun, 1 Aug 2010 10:43:29 -0600 Subject: [Wannier] Fail to generate Hamiltonian matrix in example01 Message-ID: Dear All, I just got into the examples/example01 in wannier90-1.2. The code runs fine. If I simply add a few lines at the end of gaas.win wannier_plot = true wannier_plot_list = 1 hr_plot = true #restart = wannierise and re-do wannier90.x gaas a file gaas_hr.dat is created. However, after I open it, I see something strange --- there are many "*" in the rightmost column. Some portion of the content in file gaas_hr.dat file is shown below. written on 1Aug2010 at 09:37:46 4 19 6 2 2 6 2 6 2 2 2 1 2 2 2 6 2 6 2 2 6 -1 -1 1 1 1************************ -1 -1 1 2 1************************ -1 -1 1 3 1************************ -1 -1 1 4 1************************ -1 -1 1 1 2************************ -1 -1 1 2 2************************ -1 -1 1 3 2************************ -1 -1 1 4 2************************ -1 -1 1 1 3************************ -1 -1 1 2 3************************ -1 -1 1 3 3************************ -1 -1 1 4 3************************ -1 -1 1 1 4************************ -1 -1 1 2 4************************ -1 -1 1 3 4************************ -1 -1 1 4 4************************ -1 0 0 1 1************************ -1 0 0 2 1************************ -1 0 0 3 1************************ -1 0 0 4 1************************ -1 0 0 1 2************************ -1 0 0 2 2************************ -1 0 0 3 2************************ -1 0 0 4 2************************ -1 0 0 1 3************************ -1 0 0 2 3************************ -1 0 0 3 3************************ -1 0 0 4 3************************ -1 0 0 1 4************************ -1 0 0 2 4************************ -1 0 0 3 4************************ -1 0 0 4 4************************ -1 0 1 1 1************************ -1 0 1 2 1************************ -1 0 1 3 1************************ -1 0 1 4 1************************ -1 0 1 1 2************************ -1 0 1 2 2************************ -1 0 1 3 2************************ .... Have I made a severe mistake here? Thanks, Jianxin From jonathan.yates at materials.ox.ac.uk Sun Aug 1 20:32:27 2010 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Sun, 1 Aug 2010 19:32:27 +0100 Subject: [Wannier] Fail to generate Hamiltonian matrix in example01 In-Reply-To: References: Message-ID: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> Jianxin, Example01 is unusual in that there is no *.eig file to contain the eigenvalues. This means that wannier90 does not know anything about the Hamiltonian in the Bloch basis - so it can't transform the Hamiltonian to the wannier basis. So for example if you tried to plot an interpolated band structure wannier90 would refuse to do it, and tell you the eig file was required. It seems that for hr_plot we forgot to include this check, so what you see as *** is just uninitialised data (junk). In general you will always have an eig file (eg if you used pwscf, abinit, wien2k or one of the other codes with a wannier90 interface). Indeed all of the other examples will have an eig file (or will cause one to be generated), so you should get a good hr.dat file from the other examples. Thanks for the pointing this out (fix is minor, and will be done in the next release) Jonathan On 1 Aug 2010, at 17:43, Jian-Xin Zhu wrote: > Dear All, > > I just got into the examples/example01 in wannier90-1.2. > The code runs fine. If I simply add a few lines at the end > of gaas.win > > wannier_plot = true > wannier_plot_list = 1 > hr_plot = true > #restart = wannierise > > and re-do > wannier90.x gaas > > a file gaas_hr.dat is created. > > However, after I open it, I see something strange --- there are many > "*" in the rightmost column. > Some portion of the content in file gaas_hr.dat file is shown below. > > > > written on 1Aug2010 at 09:37:46 > 4 > 19 > 6 2 2 6 2 6 2 2 2 1 2 2 2 > 6 2 > 6 2 2 6 > -1 -1 1 1 1************************ -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From jxzhu at lanl.gov Mon Aug 2 01:56:36 2010 From: jxzhu at lanl.gov (Jian-Xin Zhu) Date: Sun, 1 Aug 2010 17:56:36 -0600 Subject: [Wannier] Fail to generate Hamiltonian matrix in example01 In-Reply-To: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> References: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> Message-ID: <970777EF-771E-4D24-898C-22A2F6A92146@lanl.gov> Dear Jonathan, Thanks a lot for the clarification. Indeed, I can obtain a good hr.dat file in other examples. Best regards, Jianxin On Aug 1, 2010, at 12:32 PM, Jonathan Yates wrote: > Jianxin, > > Example01 is unusual in that there is no *.eig file to contain the > eigenvalues. > This means that wannier90 does not know anything about the > Hamiltonian in the Bloch basis - so it can't transform the > Hamiltonian to the wannier basis. So for example if you tried to > plot an interpolated band structure wannier90 would refuse to do it, > and tell you the eig file was required. It seems that for hr_plot we > forgot to include this check, so what you see as *** is just > uninitialised data (junk). > > In general you will always have an eig file (eg if you used pwscf, > abinit, wien2k or one of the other codes with a wannier90 > interface). Indeed all of the other examples will have an eig file > (or will cause one to be generated), so you should get a good hr.dat > file from the other examples. > > Thanks for the pointing this out (fix is minor, and will be done in > the next release) > > > Jonathan > > > > > On 1 Aug 2010, at 17:43, Jian-Xin Zhu wrote: > >> Dear All, >> >> I just got into the examples/example01 in wannier90-1.2. >> The code runs fine. If I simply add a few lines at the end >> of gaas.win >> >> wannier_plot = true >> wannier_plot_list = 1 >> hr_plot = true >> #restart = wannierise >> >> and re-do >> wannier90.x gaas >> >> a file gaas_hr.dat is created. >> >> However, after I open it, I see something strange --- there are many >> "*" in the rightmost column. >> Some portion of the content in file gaas_hr.dat file is shown below. >> >> >> >> written on 1Aug2010 at 09:37:46 >> 4 >> 19 >> 6 2 2 6 2 6 2 2 2 1 2 2 2 >> 6 2 >> 6 2 2 6 >> -1 -1 1 1 1************************ > > -- > 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 -- ################################ Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Email (main): jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ################################ -------------- next part -------------- An HTML attachment was scrubbed... URL: From jxzhu at lanl.gov Mon Aug 2 04:56:37 2010 From: jxzhu at lanl.gov (Jian-Xin Zhu) Date: Sun, 1 Aug 2010 20:56:37 -0600 Subject: [Wannier] The first line in the case_band.gnu In-Reply-To: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> References: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> Message-ID: Dear Jonathan, As another minor fix in the future release --- The first line in the generated case_band.gnu file set data style dots should have been set style data dots The corresponding change can be made in the file wannier90rootdirectory/src/plot.F90 with the statement labelled with 701. Best regards, Jianxin -- ############################### Jian-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Emai: jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ############################### From jxzhu at lanl.gov Mon Aug 2 22:53:46 2010 From: jxzhu at lanl.gov (Jian-Xin Zhu) Date: Mon, 2 Aug 2010 14:53:46 -0600 Subject: [Wannier] Preparation of the projections block In-Reply-To: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> References: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> Message-ID: <1CDFD854-A1C5-4D9D-833C-583CD2257577@lanl.gov> Dear Jonathan and Respectful Wannier Users, When I prepare the projections block in the case.win file, a question arises --- If I have a 2 types of Vanadium atoms in the unit cell for ab-inition calculations and each type has 4 equivalent V atoms, how many lines should I put in the Begin Projections ... End Projections block? From the Wannier90: User Guide, I read on page 34 "C, Al etc. applies to all atoms of that type". So I understand I should put in 2 lines since there are two types of Vanadium. As such, I prepare the projections block as follows: Begin Projections V: l=0;l=1;l=2 V: l=0;l=1;l=2 End Projections However, I want to make sure my understanding is correct. Best regards, Jianxin -- ############################### Jian-Xin Zhu, Ph.D Theorertical Division, MS B262 Los Alamos National Laboratory Los Alamos, NM 87545 Phone: (505) 667 2363 Fax: (505) 665 4063 Emai: jxzhu at lanl.gov Email (backup): physjxzhu at gmail.com URL: http://theory.lanl.gov ############################### From jonathan.yates at materials.ox.ac.uk Mon Aug 2 23:27:26 2010 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Mon, 2 Aug 2010 22:27:26 +0100 Subject: [Wannier] Preparation of the projections block In-Reply-To: <1CDFD854-A1C5-4D9D-833C-583CD2257577@lanl.gov> References: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> <1CDFD854-A1C5-4D9D-833C-583CD2257577@lanl.gov> Message-ID: <85440F6F-C9A5-40BD-9061-5F70146E6801@materials.ox.ac.uk> On 2 Aug 2010, at 21:53, Jian-Xin Zhu wrote: > Dear Jonathan and Respectful Wannier Users, > > When I prepare the projections block in the case.win file, a question arises --- > > If I have a 2 types of Vanadium atoms in the unit cell for ab-inition calculations and each type has 4 equivalent V atoms, > how many lines should I put in the > Begin Projections > ... > End Projections > block? > > From the Wannier90: User Guide, I read on page 34 "C, Al etc. applies to all atoms of that type". > So I understand I should put in 2 lines since there are two types of Vanadium. As such, I prepare the > projections block as follows: > > Begin Projections > V: l=0;l=1;l=2 > V: l=0;l=1;l=2 > End Projections Jianxin, That's not quite correct. Wannier90 doesn't know anything about the symmetry equivalence of the atoms. So if you put Begin Projections V: l=0;l=1;l=2 End Projections you will get s,p,d projections on each Vanadium atom in your system (ie all 8 in your example). If this is what you want, this is sufficient. You might have a situation where you do want different projections for the inequivalent V (maybe if you had an antiferromagnetic system). In which case you could do something like Begin atoms_cart V1 0.00 0.00 0.00 V1 0.00 0.00 0.50 V2 0.25 0.25 0.25 V2 0.25 0.25 0.75 end atoms_cart Begin Projections V1: l=0;l=1;l=2 End Projections which puts projections on only half of the V. Yours Jonathan (ps. apologies for the repeated email - I forgot to send it to the list the first time) -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From rvedula at purdue.edu Tue Aug 3 20:09:58 2010 From: rvedula at purdue.edu (rvedula at purdue.edu) Date: Tue, 3 Aug 2010 14:09:58 -0400 Subject: [Wannier] Error: Problem reading eigenvalue file *.eig Message-ID: <1280858998.4c585b766d097@webmail.purdue.edu> Dear All, I am trying to do a Gamma point Wannier function anlaysis for an amorphous system. I have been able to generate the *.nnkp, *.mmn,*.amn,*.eig files and when I try to run the final step, I get an error "Error: Problem reading eigenvalue file *.eig". Here is a prototype of my *.win file: num_wann : 512 mp_grid : 1 1 1 GAMMA_ONLY= TRUE begin unit_cell_cart Bohr 20.3462696658 0.4658349338 0.4934146495 0.4782520316 20.6276377137 0.6310857049 0.5061802357 0.6311540400 20.6318872578 end unit_cell_cart begin atoms_cart ang ------------ ------------ end atoms_cart begin projections random Si:sp3 N:l=1 end projections begin kpoints 0.0 0.0 0.0 end kpoints Any help with this problem is highly appreciated. Thanks in advance. Ravi From jonathan.yates at materials.ox.ac.uk Tue Aug 3 22:20:11 2010 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Tue, 3 Aug 2010 21:20:11 +0100 Subject: [Wannier] Error: Problem reading eigenvalue file *.eig In-Reply-To: <1280858998.4c585b766d097@webmail.purdue.edu> References: <1280858998.4c585b766d097@webmail.purdue.edu> Message-ID: On 3 Aug 2010, at 19:09, wrote: > Dear All, > > I am trying to do a Gamma point Wannier function anlaysis for an amorphous > system. I have been able to generate the *.nnkp, *.mmn,*.amn,*.eig files and > when I try to run the final step, I get an error "Error: Problem reading > eigenvalue file *.eig". Ravi, As you have num_wann=512 (and haven't set num_bands) then you should have 512 bands, and the *eig file should have 512 lines eg 1 1 -10.000000 2 1 -9.000000 . . . 511 1 27.000200 512 1 27.100000 Check that it has the right number of lines, and none of the entries are corrupt. 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 julien.vidal at polytechnique.edu Fri Aug 6 13:07:27 2010 From: julien.vidal at polytechnique.edu (Julien Vidal) Date: Fri, 6 Aug 2010 13:07:27 +0200 Subject: [Wannier] working in IBZ only Message-ID: <22980011f355ae1e16884fdc22011e72.squirrel@theory.polytechnique.fr> Dear all I have a question about the possible use of symmetries in wannier90. I want to calculate the wannier functions starting from PBE0 output from PW. However, the non self-consistent run step described in some tutorial examples in order to generate wave functions on a uniform grid of k points in the whole Brillouin zone is computationally intensive when using orbital dependent functionals. I was wondering if you can use the output from the self-consistent PBE0 run on a set of k points restricted to the irreducible Brillouin zone and then run Wannier90 (i.e. bypass the non self consistent run step) I guess it may be feasible as it works with abinit but I dont know if it is the same for PW. thank you in advance Julien Vidal From marzari at MIT.EDU Fri Aug 6 14:33:07 2010 From: marzari at MIT.EDU (Nicola Marzari) Date: Fri, 06 Aug 2010 13:33:07 +0100 Subject: [Wannier] working in IBZ only In-Reply-To: <22980011f355ae1e16884fdc22011e72.squirrel@theory.polytechnique.fr> References: <22980011f355ae1e16884fdc22011e72.squirrel@theory.polytechnique.fr> Message-ID: <4C5C0103.8040803@mit.edu> Dear Julien, first of all, let's consider the orbital-independent case. It doesn't, sadly, without some modifications of the code. I think these shouldn't be really difficult, but I suspect they would belong more to pwscf rather than Wannier (hence the crosspost) - i.e. one could have in pwscf an option that for the nscf step calculates the u_nk at the k-points in the IBZ, and outside that they are generated by symmetry operations rather than diagonalization. A shortcut that you might be able to implement yourself in pw2wannier (unless it's already there) is that you could only calculate in pw nscf the u_nk on half the BZ, and then reconstruct the u_nk in the other half. For the orbital-dependent case, everything breaks down in the most general case (you have a different Hamiltonian for every orbital). But I suppose that if you have Hartree-Fock, or a mix of Hartree-Fock and GGA, you would still be ok in principle (Hartree-Fock codes, like Crystal, do exploit symmetry), but I'm not really sure on how complex that is to implement in the pw exx part (that I do not know). nicola Julien Vidal wrote: > Dear all > > I have a question about the possible use of symmetries in wannier90. I > want to calculate the wannier functions starting from PBE0 output from PW. > However, the non self-consistent run step described in some tutorial > examples in order to generate wave functions on a uniform grid of k points > in the whole Brillouin zone is computationally intensive when using > orbital dependent functionals. I was wondering if you can use the output > from the self-consistent PBE0 run on a set of k points restricted to the > irreducible Brillouin zone and then run Wannier90 (i.e. bypass the non > self consistent run step) > > I guess it may be feasible as it works with abinit but I dont know if it > is the same for PW. > > thank you in advance > > Julien Vidal > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > -- --------------------------------------------------------------------- Prof Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu From jxzhu at lanl.gov Tue Aug 10 23:32:00 2010 From: jxzhu at lanl.gov (Jian-Xin Zhu) Date: Tue, 10 Aug 2010 15:32:00 -0600 Subject: [Wannier] the convergence history In-Reply-To: <85440F6F-C9A5-40BD-9061-5F70146E6801@materials.ox.ac.uk> References: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> <1CDFD854-A1C5-4D9D-833C-583CD2257577@lanl.gov> <85440F6F-C9A5-40BD-9061-5F70146E6801@materials.ox.ac.uk> Message-ID: <82B712ED-8B43-42C1-B21C-1029F5164E0B@lanl.gov> Dear Jonathan and Respectful Wannier Users, I notice that only very tiny difference in the input data files, case.amn and case.mmn (but with the same case.eig) can cause very different convergence history as listed by "grep CONV case.wout". Specifically, in one run, we have the data in the case.amn like .... 1 1 1 0.21855E-15 -0.79635E-15 2 1 1 -0.11349E-15 -0.52089E-15 3 1 1 -0.28493E-16 -0.16306E-15 4 1 1 -0.42721E-16 -0.10135E-14 5 1 1 0.81503E-16 -0.27408E-15 6 1 1 -0.54509E-03 -0.73939E-15 7 1 1 -0.42419E-16 0.41318E-15 8 1 1 0.40974E-15 -0.12084E-15 9 1 1 0.38064E-15 -0.80970E-15 10 1 1 -0.22009E-16 -0.40603E-15 11 1 1 -0.27930E-15 -0.46414E-01 12 1 1 -0.32501E-14 0.39493E-16 .... In another run, I have the data in the case.amn like ... 1 1 1 0.21875E-15 -0.79355E-15 2 1 1 -0.11628E-15 -0.52274E-15 3 1 1 -0.28217E-16 -0.16340E-15 4 1 1 -0.42630E-16 -0.10156E-14 5 1 1 0.79738E-16 -0.27577E-15 6 1 1 -0.54509E-03 -0.73893E-15 7 1 1 -0.44166E-16 0.41235E-15 8 1 1 0.41158E-15 -0.11671E-15 9 1 1 0.38126E-15 -0.80936E-15 10 1 1 -0.11113E-16 -0.40590E-15 11 1 1 -0.28054E-15 -0.46414E-01 12 1 1 -0.32498E-14 0.36981E-16 ... As you can see, the data difference between these two files are tiny. However, the run of wannier90.x gives (grep CONV case.wout) gives +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV 0 0.357E+04 0.0000000000 3574.7401278762 92.66 <-- CONV 1 -0.493E+02 372.8088221177 3525.4625204024 92.76 <-- CONV 500 -0.957E-01 38.9905858488 1348.7278590515 134.80 <-- CONV 1000 -0.112E+00 55.1124159940 1311.6807047511 177.57 <-- CONV 1500 -0.306E-01 36.6550468502 1278.6852681732 222.40 <-- CONV 2000 -0.625E+00 106.3566725318 1248.7507531831 266.95 <-- CONV 2500 -0.125E-01 62.4624116187 1218.6192345383 309.60 <-- CONV 3000 -0.260E+00 114.3061636811 1191.8569753522 356.11 <-- CONV 3500 0.146E-01 43.8167232573 1163.2760493524 394.46 <-- CONV 4000 -0.424E-01 46.1758663463 1135.7723168118 438.76 <-- CONV 4500 -0.345E-01 23.4327788326 1111.1772965742 482.89 <-- CONV 5000 -0.724E-01 46.7322360924 1084.2827740060 526.44 <-- CONV 5500 -0.170E+00 67.0071332476 1060.5027739486 571.39 <-- CONV 6000 -0.535E-01 150.6865621245 1038.5642711422 616.51 <-- CONV 6500 -0.862E-01 19.9912842119 1016.7446424023 657.97 <-- CONV 7000 -0.811E-01 39.7792227180 996.6408035943 701.06 <-- CONV 7500 0.857E-01 93.6613012482 977.7475983733 744.92 <-- CONV 8000 -0.578E-01 48.6060403982 959.6156229533 781.04 <-- CONV 8500 -0.471E-01 41.1839284669 942.1960667836 820.66 <-- CONV 9000 -0.390E-01 28.1378337551 925.1056291369 858.82 <-- CONV 9500 -0.239E-01 27.3326672550 908.8554497941 898.98 <-- CONV 10000 -0.143E+00 39.7871121495 893.2781557350 938.38 <-- CONV 10500 -0.162E-01 49.8551428996 876.7572784912 976.29 <-- CONV 11000 -0.681E-01 32.6137480644 862.1100683519 1015.70 <-- CONV 11500 -0.749E-01 49.9323143298 847.0265627311 1054.18 <-- CONV 12000 -0.560E-01 46.6772830218 832.9954924529 1091.03 <-- CONV 12500 -0.172E-01 47.0582924674 817.7654849282 1129.00 <-- CONV 13000 -0.104E+00 48.8424639940 802.9794526713 1166.37 <-- CONV 13500 -0.381E-01 35.5571199222 789.9775183549 1203.55 <-- CONV 14000 -0.335E-01 30.3181017578 772.8621971211 1243.37 <-- CONV 14500 -0.331E-01 57.4200424615 757.4427096017 1281.57 <-- CONV 15000 -0.413E-01 38.7877152333 740.9815686646 1316.62 <-- CONV 15500 0.107E+01 181.0717144291 727.2780760529 1355.13 <-- CONV 16000 0.113E+00 88.5568630907 709.6032889314 1393.87 <-- CONV 16500 0.311E+00 115.1199039272 694.4003946711 1428.52 <-- CONV ... for the first set of input data files, while +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV 0 0.356E+04 0.0000000000 3558.5096736256 105.90 <-- CONV 1 -0.353E+02 423.1924704930 3523.2543928483 105.97 <-- CONV 500 -0.183E+00 52.0555974996 1368.7624483647 138.00 <-- CONV 1000 -0.426E+00 49.2248689866 1314.3325401227 167.40 <-- CONV 1500 -0.942E-01 60.0357243128 1271.6743198737 199.93 <-- CONV 2000 -0.107E+00 86.3832077848 1231.8503525761 234.03 <-- CONV 2500 -0.475E-01 65.3158979743 1186.7676497831 267.74 <-- CONV 3000 -0.116E+00 45.0657395263 1147.6577016478 296.57 <-- CONV 3500 -0.128E+00 65.7423110503 1109.7870721959 329.83 <-- CONV 4000 -0.202E+00 52.0755019227 1068.0526809933 372.79 <-- CONV 4500 -0.858E-01 48.6574279835 1026.3033625983 415.30 <-- CONV 5000 -0.604E-01 60.7029969533 985.0807189880 458.55 <-- CONV 5500 -0.699E-02 59.1745341120 938.4155415161 500.99 <-- CONV 6000 -0.597E-01 36.1744129850 884.9888932668 547.49 <-- CONV 6500 -0.184E+00 34.0572753280 835.5378730437 592.42 <-- CONV 7000 -0.124E+00 19.2000187770 763.5971483380 637.29 <-- CONV 7500 -0.264E-02 8.2876092399 324.3235536167 676.07 <-- CONV 8000 -0.214E-02 2.1559059571 322.3922244461 720.51 <-- CONV 8500 -0.707E+00 216.6533984616 322.3013601017 766.37 <-- CONV 9000 -0.570E-03 1.0489618008 321.6195647738 811.24 <-- CONV 9500 -0.476E-04 0.9413049558 319.6817585389 855.78 <-- CONV 10000 -0.437E-04 0.8011913893 318.6634661373 900.74 <-- CONV 10500 -0.548E-04 0.3515922329 317.9155341388 944.53 <-- CONV 11000 -0.104E-03 0.3515895381 317.3109500312 988.66 <-- CONV 11500 -0.152E+00 1.9180527710 317.2340508647 1034.44 <-- CONV 12000 -0.202E-02 0.8983133603 316.5451301009 1073.09 <-- CONV 12500 -0.778E-03 0.7619122497 315.9566736906 1111.86 <-- CONV 13000 -0.145E-02 1.2927764041 315.7531082220 1151.68 <-- CONV 13500 -0.527E-03 0.8385362060 315.6372320068 1191.63 <-- CONV 14000 -0.712E-03 0.2385556039 313.9009178869 1231.34 <-- CONV 14500 -0.769E-02 0.7448840127 313.6252928788 1270.74 <-- CONV 15000 -0.302E+00 7.5948125445 314.9248903246 1308.39 <-- CONV 15500 -0.109E-05 0.9375040298 313.3253683847 1346.33 <-- CONV 16000 -0.167E-06 0.6625200904 313.3251390354 1385.34 <-- CONV 16500 -0.707E-07 0.5599569354 313.3250736131 1424.91 <-- CONV ... for the second set of input data files. Is this kind of difference in the convergence history acceptable? In the case.win, I put in trial_step = 0.5, but is such a large number of iterations (at the level of several ten thousands) needed for convergence really making sense? Thanks for the comment. Jianxin From lee0su at kist.re.kr Wed Aug 11 02:54:49 2010 From: lee0su at kist.re.kr (Young-Su Lee) Date: Wed, 11 Aug 2010 09:54:49 +0900 Subject: [Wannier] the convergence history References: <165DC324-9E92-4855-9454-4EE0ABB8CDAB@materials.ox.ac.uk> <1CDFD854-A1C5-4D9D-833C-583CD2257577@lanl.gov> <85440F6F-C9A5-40BD-9061-5F70146E6801@materials.ox.ac.uk> <82B712ED-8B43-42C1-B21C-1029F5164E0B@lanl.gov> Message-ID: <001601cb38ef$ccc394e0$664abea0$@re.kr> Dear Jian-Xin Zhu, I don't have a good answer as to why slightly different initial condition can result in a totally different minimization path. But it looks to me that both of your calculations do not seem to converge. First of all, even if the second one behaves a bit better >10000 steps is well over the usual number of steps (~100 steps, of course being different case by case) required to achieve convergence. Second, the sum of spreads is really large unless you are dealing with more than 100 MLWFs. If you post your input file then one can have a better idea on what's wrong with your input or wannier code. Young-Su Lee From stefan.badescu at nrl.navy.mil Fri Aug 20 14:05:44 2010 From: stefan.badescu at nrl.navy.mil (Stefan Badescu) Date: Fri, 20 Aug 2010 08:05:44 -0400 Subject: [Wannier] graphene +organometallic complex Message-ID: <4C6E6F98.806@nrl.navy.mil> Dear colleagues, I have a question about graphene. I am trying to disentangle and to wannierise the bands of a graphene 8x8 supercell (128 C atoms), with a complex of Cr+benzene adsorbed to it (Cr in the middle). Apparently the wannierisation has problems with the 3d and 4s orbitals of Cr that hybridize with the pi orbitals of graphene and benzene. This is a gamma-point calculation with Q.Espresso v.4.2. I choose enough bands in the nscf step, in agreement with the works of YS Lee et al. on NTs in PRL 97, 116801 (2006) and PRL 95, 076804 (2005). I can treat NTs and graphene with other kinds of defects following those papers. I am choosing the manifold to include pz orbitals on the carbon atoms (to account for the pi manifolds), s orbitals midway between C atoms (for sp2 bonds) and between C-H of benzene, and 3s, 3p, 3d, 4s trial orbitals for Cr. I use the pbe-van potentials for all atoms. The lowest state is spin-unpolarized. I cannot obtain convergence in wannierisation. I am using a frozen window that includes all the bands up to the Fermi level, or alternatively a bit larger (to include states above the Fermi level). The disentanglement seems to proceed well, with an average spread of ~1 Angstrom/atom . The wannierisation does not work, most of the spreads are larger than 16, and some MLWFs move to the vacuum. I am aware about the latter problem from previous posts, but I am not sure whether a definitive solution was included in the latest version of wannier90. I was wondering whether there are some special considerations for d orbitals. It seems like the hybrid d-pi orbitals are very close to the Fermi surface in my graphene+Cr+benzene system. I wonder whether this is the problem, since they are so localized. My understanding is that I cannot give up any of the C trial functions since the pi and sp2 bands depend on all of them, therefore I have to work with the large frozen window. Thank you for any hint! Would it make sense to send my input files by email? Sincerely, --Stefan Badescu PS. I came across the work of Weng HM at al. on (V+benzene)_n infinite chains (PRB 79, 235118, 2009). That problem is different because it has a periodicity in the z direction and benzene has a large energy gap. Nevertheless using for projections the atomic orbitals of V seemed to work in that problem. From jonathan.yates at materials.ox.ac.uk Thu Aug 26 19:15:14 2010 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Thu, 26 Aug 2010 18:15:14 +0100 Subject: [Wannier] graphene +organometallic complex In-Reply-To: <4C6E6F98.806@nrl.navy.mil> References: <4C6E6F98.806@nrl.navy.mil> Message-ID: <4D423C33-52EF-4050-B695-B586779F7067@materials.ox.ac.uk> On 20 Aug 2010, at 13:05, Stefan Badescu wrote: > > Thank you for any hint! Would it make sense to send my input files by > email? Stefan, I didn't see anyone post a reply to your question. I've not worked with such systems. But if we could see the *.win and *.wout files it would be easier to say something (put them on some temporary webspace if they are large) Thanks 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 stefan.badescu at nrl.navy.mil Mon Aug 30 19:24:54 2010 From: stefan.badescu at nrl.navy.mil (Stefan Badescu) Date: Mon, 30 Aug 2010 13:24:54 -0400 Subject: [Wannier] graphene +organometallic complex In-Reply-To: <4D423C33-52EF-4050-B695-B586779F7067@materials.ox.ac.uk> References: <4C6E6F98.806@nrl.navy.mil> <4D423C33-52EF-4050-B695-B586779F7067@materials.ox.ac.uk> Message-ID: <4C7BE966.20100@nrl.navy.mil> Dear Professor Yates, I wanted to thank you for the hints on this. Indeed, removing the deep states for Cr and fixing the error on radial nodes improved things quite a bit. If I stumble over other difficulties as I move on to larger systems I may follow up with a couple more questions. Yours sincerely, --Stefan On 8/26/2010 1:15 PM, Jonathan Yates wrote: > On 20 Aug 2010, at 13:05, Stefan Badescu wrote: > > >> Thank you for any hint! Would it make sense to send my input files by >> email? >> > Stefan, > > I didn't see anyone post a reply to your question. > I've not worked with such systems. But if we could see the *.win and *.wout files it would be easier to say something (put them on some temporary webspace if they are large) > > Thanks > Jonathan > > > > > >