From experiencemaik at gmail.com Sun Jun 2 12:51:08 2013 From: experiencemaik at gmail.com (Lin Xie) Date: Sun, 2 Jun 2013 18:51:08 +0800 Subject: [Wannier] convergence problem in construction of WF Message-ID: Dear all I'm using Fleur+Wannier90 and want to get the WF basis for the valence band of MoS2. The SCF is converged with a 7x7x2 M-P mesh and I have no problem in getting the maximally localized Wannier functions with a 5x5x2 mesh. Moreover, the Hamiltonian matrix is real for the 5x5x2 mesh, indicating that the WFs are optimized. However, when I try to get the MLWFs with a denser mesh, e.g. a 7x7x2 mesh, the spread is about 10% larger than that with the 5x5x2 mesh. Also, there is imaginary part in the Hamiltonian matrix with the 7x7x2 mesh. Can anyone tell how to overcome this problem? Thanks very much. Best regards -- Lin Xie Beijing National Center for Electron Microscopy Department of Material Science and Engineering Tsinghua University Beijing, PR of China -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Mon Jun 3 14:13:06 2013 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Mon, 3 Jun 2013 12:13:06 +0000 Subject: [Wannier] convergence problem in construction of WF In-Reply-To: References: Message-ID: <78877D222077A642A4CFAB09BD0077E0E6D378@MBX10.ad.oak.ox.ac.uk> On 2 Jun 2013, at 11:51, Lin Xie wrote: > Dear all > I'm using Fleur+Wannier90 and want to get the WF basis for the valence band of MoS2. The SCF is converged with a 7x7x2 M-P mesh and I have no problem in getting the maximally localized Wannier functions with a 5x5x2 mesh. Moreover, the Hamiltonian matrix is real for the 5x5x2 mesh, indicating that the WFs are optimized. However, when I try to get the MLWFs with a denser mesh, e.g. a 7x7x2 mesh, the spread is about 10% larger than that with the 5x5x2 mesh. Also, there is imaginary part in the Hamiltonian matrix with the 7x7x2 mesh. Can anyone tell how to overcome this problem? Lin Xie, Let me make a couple of general comments that might help. First, note that our representation of the spread operator converges slowly with the density of the k-point grid. So you may well find that your Hamiltonian in the MLWF basis is well converged at 5x5x2 (ie the wannier interpolated bands are a good match to those directly from Fleur). The spread of the MLWF is not a good parameter to check k-point convergence with - unless you need to use the spread. In that case you may need to do something more advanced (see sections I.C.2 and II.F.2 of Rev Mod Phys 84, 1419 ) Second, as you increase the density of the k-point mesh the minimiser has to work harder to localise the MLWF. This might explain why there is some imaginary component to the MLWF for the denser mesh. Have you looked at the WF from the 5x5x2 calculation - do they look like the start guess? Can you use this information to improve the start-guess for the 7x7x2 case? Is the imaginary component quite small - if you simply ran for more iterations does it get smaller? 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 pikuwww.mondal at gmail.com Mon Jun 3 19:59:47 2013 From: pikuwww.mondal at gmail.com (wasim mondal) Date: Mon, 3 Jun 2013 23:29:47 +0530 Subject: [Wannier] question on hr_dat element for BaTiO3_example Message-ID: Dear wannier90 experts, I am new user of wannier90. I have the following two questions: (1) I have constructed hr_dat file after running BaTiO3_example. I have got all the matrix element real and matrix dimension is 9*9. Do the off-diagonal element of the matrix represent hoping ? Do the diagonal element of the matrix represent orbital-energy? Do the diagonal element of the matrix represent hopping and orbital energy both? If yes , how can I get orbital energy ? (2)Now the size of the Hamiltonian is 9*9. Can I decrease the size of Hamiltonian matrix ? Please help me. Regards wasim -------------- next part -------------- An HTML attachment was scrubbed... URL: From a.mostofi at imperial.ac.uk Mon Jun 3 23:53:32 2013 From: a.mostofi at imperial.ac.uk (Arash Mostofi) Date: Mon, 03 Jun 2013 22:53:32 +0100 Subject: [Wannier] question on hr_dat element for BaTiO3_example In-Reply-To: References: Message-ID: <51AD105C.8020707@imperial.ac.uk> Dear Wasim We would be grateful if you would please add your affiliation so that we know a little bit more about you. In regard to your question, the matrix elements that are listed in the *_hr.dat file are H_{nm}(R) = where n and m are WF indices, and R is a lattice vector. The total number of elements listed is equal to num_wann^2 for each lattice vector R. This is explained in Sec 8.18 of the Wannier90 User Guide (v1.2). There is a relationship between the periodicity of WFs in real space and the k-point grid used to generate them - see, eg, Rev Mod Phys 84, 1419 (2012). The on-site matrix elements are given by H_{nn}(0); the rest are "hopping" matrix elements between WF sites. The size of the matrix depends on what you are trying to study. In this particular case you are considering the 9 oxygen p-orbitals of a BTO primitive unit cell, hence you have a 9x9 matrix at each R. Hope this helps, Arash -- Dr Arash A Mostofi Departments of Materials and Physics Deputy Director, CDT on Theory and Simulation of Materials Imperial College London, London SW7 2AZ, UK +44 (0)207 594 8154 | www.cmth.ph.ic.ac.uk/people/a.mostofi On 03/06/2013 18:59, wasim mondal wrote: > Dear wannier90 experts, > I am new user of wannier90. I have the following two questions: > > (1) I have constructed hr_dat file after running BaTiO3_example. I have > got all the matrix element real and matrix dimension is 9*9. > > Do the off-diagonal element of the matrix represent hoping ? > Do the diagonal element of the matrix represent orbital-energy? > Do the diagonal element of the matrix represent hopping and orbital > energy both? > If yes , how can I get orbital energy ? > > > (2)Now the size of the Hamiltonian is 9*9. Can I decrease the size of > Hamiltonian matrix ? > > Please help me. > > Regards > wasim > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > From experiencemaik at gmail.com Tue Jun 4 02:56:02 2013 From: experiencemaik at gmail.com (Lin Xie) Date: Tue, 4 Jun 2013 08:56:02 +0800 Subject: [Wannier] convergence problem in construction of WF In-Reply-To: <78877D222077A642A4CFAB09BD0077E0E6D378@MBX10.ad.oak.ox.ac.uk> References: <78877D222077A642A4CFAB09BD0077E0E6D378@MBX10.ad.oak.ox.ac.uk> Message-ID: Dear Jonathan I've solved this problem by changing the initial guess 3p orbitals of S to hybridized sp3 orbtials and everything works fine with the 7x7x2 mesh now. Also, the Hamiltonian is exactly real. But when I compared the results with the "bad" one (both obtained with 7x7x2 mesh), I found that the "good" MLWFs I got now is almost identical to the "bad" one. Furthermore, their spread difference is only within 1%. It's quite amazing. Anyway, thank you very much for your kind suggestions. Best regards! On Mon, Jun 3, 2013 at 8:13 PM, Jonathan Yates < jonathan.yates at materials.ox.ac.uk> wrote: > > On 2 Jun 2013, at 11:51, Lin Xie wrote: > > > Dear all > > I'm using Fleur+Wannier90 and want to get the WF basis for the > valence band of MoS2. The SCF is converged with a 7x7x2 M-P mesh and I have > no problem in getting the maximally localized Wannier functions with a > 5x5x2 mesh. Moreover, the Hamiltonian matrix is real for the 5x5x2 mesh, > indicating that the WFs are optimized. However, when I try to get the MLWFs > with a denser mesh, e.g. a 7x7x2 mesh, the spread is about 10% larger than > that with the 5x5x2 mesh. Also, there is imaginary part in the Hamiltonian > matrix with the 7x7x2 mesh. Can anyone tell how to overcome this problem? > > Lin Xie, > > Let me make a couple of general comments that might help. > > First, note that our representation of the spread operator converges > slowly with the density of the k-point grid. So you may well find that your > Hamiltonian in the MLWF basis is well converged at 5x5x2 (ie the wannier > interpolated bands are a good match to those directly from Fleur). The > spread of the MLWF is not a good parameter to check k-point convergence > with - unless you need to use the spread. In that case you may need to do > something more advanced (see sections I.C.2 and II.F.2 of Rev Mod Phys 84, > 1419 ) > > Second, as you increase the density of the k-point mesh the minimiser has > to work harder to localise the MLWF. This might explain why there is some > imaginary component to the MLWF for the denser mesh. Have you looked at the > WF from the 5x5x2 calculation - do they look like the start guess? Can you > use this information to improve the start-guess for the 7x7x2 case? Is the > imaginary component quite small - if you simply ran for more iterations > does it get smaller? > > 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 > -- Lin Xie Beijing National Center for Electron Microscopy Department of Material Science and Engineering Tsinghua University Beijing, PR of China -------------- next part -------------- An HTML attachment was scrubbed... URL: From experiencemaik at gmail.com Fri Jun 7 09:36:52 2013 From: experiencemaik at gmail.com (Lin Xie) Date: Fri, 7 Jun 2013 15:36:52 +0800 Subject: [Wannier] why hopping parameters of equivalent WF is different Message-ID: Dear all I am calculating the hopping parameters of monolayer and bulk MoS2 using Wannier90. I have got good convergence of the MLWF basis for both cases. The Hamiltonian in WF basis for the monolayer is fine and the matrix element (hopping parameters) looks like: 0 0 0 1 1 -7.812224 0.000000 0 0 0 2 1 0.378757 0.000000 0 0 0 3 1 -0.161374 0.000000 0 0 0 4 1 0.378757 0.000000 0 0 0 5 1 0.378757 0.000000 0 0 0 6 1 -0.161374 0.000000 0 0 0 7 1 0.378757 0.000000 There are three WFs for each S atom (2 S atoms in total) and one WFs for Mo atom. From this table it is clear that the hopping parameters for equivalent hoppings (e.g. hopping from WF 2 to WF 1 and hopping from WF 4 to WF 1) are identical. However, for the bulk MoS2, I got the following hopping parameters: 0 0 0 1 1 6.788221 0.000000 0 0 0 2 1 0.002303 0.000000 0 0 0 3 1 0.167082 0.000000 0 0 0 4 1 -0.375031 0.000000 0 0 0 5 1 0.374977 0.000000 0 0 0 6 1 0.167082 0.000000 0 0 0 7 1 -0.375031 0.000000 0 0 0 8 1 0.374977 0.000000 0 0 0 9 1 -0.000013 0.000000 0 0 0 10 1 0.000201 0.000000 0 0 0 11 1 -0.000201 0.000000 0 0 0 12 1 -0.010587 0.000000 0 0 0 13 1 -0.005480 0.000000 0 0 0 14 1 0.005477 0.000000 What puzzles me is that now I get a complete different hopping parameters for equivalent hoppings, e.g. hopping from WF 4 to WF 1 and that from WF 5 to WF 1. I have try many possible sets of initial projections but they give similar results. Could some one help if my understand of the Hamiltonian in WF basis is incorrect. Best regards! -- Lin Xie Beijing National Center for Electron Microscopy Department of Material Science and Engineering Tsinghua University Beijing, PR of China -------------- next part -------------- An HTML attachment was scrubbed... URL: From n_ansari at iasbs.ac.ir Tue Jun 11 08:16:37 2013 From: n_ansari at iasbs.ac.ir (Narjes Ansari) Date: Tue, 11 Jun 2013 10:46:37 +0430 Subject: [Wannier] Wannier+Shifting the dirac point of graphene Message-ID: <2105caca415bd9ab771554590fce3387.squirrel@mail.iasbs.ac.ir> Dear all, I would like to draw the band structure for graphene. I run example 10 of wannier and I got graphene band structure properly. But when I reaped that for a 4-atom unit cell of the graphene Dirac point in the band structure of the graphene shifted to the below the Fermi energy. Would some one advise me? num_bands = 20 num_wann = 13 num_iter = 1000 dis_num_iter = 1000 dis_win_max = 12 dis_froz_max = 1 guiding_centres = .true. mp_grid = 1 8 8 iprint = 2 num_dump_cycles = 1000 num_print_cycles = 100 bands_plot = true bands_plot_format = xmgr begin kpoint_path X 0.0 0.0 0.5 G 0.0 0.0 0.0 G 0.0 0.0 0.0 Y 0.0 0.5 0.0 Y 0.0 0.5 0.0 S 0.0 0.5 0.5 S 0.0 0.5 0.5 X 0.0 0.0 0.5 end kpoint_path Begin Projections Ang c= 10.0125623 , 3.909418 , 2.19878935 :pz :z= 10.01256353 , 1.06336744 , 1.58347913 :x=0,0,1 c= 10.0125623 , 3.198918 , 0.96816725 :pz :z= 10.01256166 , 1.78196744 , 1.5834778 :x=0,0,1 c= 10.0125623 , 1.777918 , 0.96816725 :pz :z= 10.01256113 , 3.19486698 , 1.58347979 :x=0,0,1 c= 10.0125623 , 1.067418 , 2.19878935 :pz :z= 10.01256265 , 3.91346698 , 1.5834759 :x=0,0,1 c= 10.01256319 , 1.4226678 , 0.35285632 :s c= 10.01256375 , 3.554168 , 0.3528562 :s c= 10.01256372 , 0.356918 , 2.19878925 :s c= 9.86181173 , 2.46840318 , 1.04106944 :s c= 10.01256112 , 3.55416698 , 1.58347889 :s c= 10.01256385 , 1.42266744 , 1.58347798 :s c= 10.01256063 , 0.356918 , 2.19878961 :s c= 10.01256125 , 3.55416851 , 0.35285649 :s c= 10.01256384 , 1.42266807 , 0.35285616 :s End Projections Begin Unit_Cell_Cart Ang 20.000 0.000 0.000000 0.000 4.263 0.000000 0.000 0.000 2.461244 End Unit_Cell_Cart Begin KPoints 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.12500000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.37500000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.62500000 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 0.87500000 0.00000000 0.12500000 0.00000000 0.00000000 0.12500000 0.12500000 0.00000000 0.12500000 0.25000000 0.00000000 0.12500000 0.37500000 0.00000000 0.12500000 0.50000000 0.00000000 0.12500000 0.62500000 0.00000000 0.12500000 0.75000000 0.00000000 0.12500000 0.87500000 0.00000000 0.25000000 0.00000000 0.00000000 0.25000000 0.12500000 0.00000000 0.25000000 0.25000000 0.00000000 0.25000000 0.37500000 0.00000000 0.25000000 0.50000000 0.00000000 0.25000000 0.62500000 0.00000000 0.25000000 0.75000000 0.00000000 0.25000000 0.87500000 0.00000000 0.37500000 0.00000000 0.00000000 0.37500000 0.12500000 0.00000000 0.37500000 0.25000000 0.00000000 0.37500000 0.37500000 0.00000000 0.37500000 0.50000000 0.00000000 0.37500000 0.62500000 0.00000000 0.37500000 0.75000000 0.00000000 0.37500000 0.87500000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.12500000 0.00000000 0.50000000 0.25000000 0.00000000 0.50000000 0.37500000 0.00000000 0.50000000 0.50000000 0.00000000 0.50000000 0.62500000 0.00000000 0.50000000 0.75000000 0.00000000 0.50000000 0.87500000 0.00000000 0.62500000 0.00000000 0.00000000 0.62500000 0.12500000 0.00000000 0.62500000 0.25000000 0.00000000 0.62500000 0.37500000 0.00000000 0.62500000 0.50000000 0.00000000 0.62500000 0.62500000 0.00000000 0.62500000 0.75000000 0.00000000 0.62500000 0.87500000 0.00000000 0.75000000 0.00000000 0.00000000 0.75000000 0.12500000 0.00000000 0.75000000 0.25000000 0.00000000 0.75000000 0.37500000 0.00000000 0.75000000 0.50000000 0.00000000 0.75000000 0.62500000 0.00000000 0.75000000 0.75000000 0.00000000 0.75000000 0.87500000 0.00000000 0.87500000 0.00000000 0.00000000 0.87500000 0.12500000 0.00000000 0.87500000 0.25000000 0.00000000 0.87500000 0.37500000 0.00000000 0.87500000 0.50000000 0.00000000 0.87500000 0.62500000 0.00000000 0.87500000 0.75000000 0.00000000 0.87500000 0.87500000 End KPoints Begin Atoms_Cart Ang C 10.01256230 3.90941800 2.19878935 C 10.01256230 3.19891800 0.96816725 C 10.01256230 1.77791800 0.96816725 C 10.01256230 1.06741800 2.19878935 End Atoms_Cart Narjes Ansari IASBA -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- A non-text attachment was scrubbed... Name: g_band.agr Type: application/octet-stream Size: 137777 bytes Desc: not available URL: From giovanni.pizzi at epfl.ch Tue Jun 11 10:14:41 2013 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Tue, 11 Jun 2013 10:14:41 +0200 Subject: [Wannier] Wannier+Shifting the dirac point of graphene In-Reply-To: <2105caca415bd9ab771554590fce3387.squirrel@mail.iasbs.ac.ir> References: <2105caca415bd9ab771554590fce3387.squirrel@mail.iasbs.ac.ir> Message-ID: <51B6DC71.6080007@epfl.ch> Dear Narjes Ansari, at a first glance your band structure seems ok to me. Did you try to compare the Wannier-interpolated band structure with the band structure calculated with your ab-initio code? Do they match? If you are worried by the Dirac point being at a negative energy, remember that the zero of energy is set by your ab-initio code and the Fermi energy does not have to be at E=0; you have to calculate the value of the Fermi energy to know where it lies [e.g. counting the bands (for an insulator) or integrating the DOS.] Best, Giovanni Pizzi On 06/11/2013 08:16 AM, Narjes Ansari wrote: > Dear all, > > > I would like to draw the band structure for graphene. I run example 10 of > wannier and I got graphene band structure properly. But when I reaped > that for a 4-atom unit cell of the graphene Dirac point in the band > structure of the graphene shifted to the below the Fermi energy. Would > some one advise me? > > num_bands = 20 > num_wann = 13 > num_iter = 1000 > > dis_num_iter = 1000 > dis_win_max = 12 > dis_froz_max = 1 > > guiding_centres = .true. > > mp_grid = 1 8 8 > > iprint = 2 > > num_dump_cycles = 1000 > num_print_cycles = 100 > > > bands_plot = true > bands_plot_format = xmgr > > begin kpoint_path > X 0.0 0.0 0.5 G 0.0 0.0 0.0 > G 0.0 0.0 0.0 Y 0.0 0.5 0.0 > Y 0.0 0.5 0.0 S 0.0 0.5 0.5 > S 0.0 0.5 0.5 X 0.0 0.0 0.5 > end kpoint_path > > Begin Projections > Ang > c= 10.0125623 , 3.909418 , 2.19878935 :pz :z= 10.01256353 , 1.06336744 , 1.58347913 :x=0,0,1 > c= 10.0125623 , 3.198918 , 0.96816725 :pz :z= 10.01256166 , 1.78196744 , 1.5834778 :x=0,0,1 > c= 10.0125623 , 1.777918 , 0.96816725 :pz :z= 10.01256113 , 3.19486698 , 1.58347979 :x=0,0,1 > c= 10.0125623 , 1.067418 , 2.19878935 :pz :z= 10.01256265 , 3.91346698 , 1.5834759 :x=0,0,1 > c= 10.01256319 , 1.4226678 , 0.35285632 :s > c= 10.01256375 , 3.554168 , 0.3528562 :s > c= 10.01256372 , 0.356918 , 2.19878925 :s > c= 9.86181173 , 2.46840318 , 1.04106944 :s > c= 10.01256112 , 3.55416698 , 1.58347889 :s > c= 10.01256385 , 1.42266744 , 1.58347798 :s > c= 10.01256063 , 0.356918 , 2.19878961 :s > c= 10.01256125 , 3.55416851 , 0.35285649 :s > c= 10.01256384 , 1.42266807 , 0.35285616 :s > End Projections > > Begin Unit_Cell_Cart > Ang > 20.000 0.000 0.000000 > 0.000 4.263 0.000000 > 0.000 0.000 2.461244 > End Unit_Cell_Cart > > Begin KPoints > 0.00000000 0.00000000 0.00000000 > 0.00000000 0.00000000 0.12500000 > 0.00000000 0.00000000 0.25000000 > 0.00000000 0.00000000 0.37500000 > 0.00000000 0.00000000 0.50000000 > 0.00000000 0.00000000 0.62500000 > 0.00000000 0.00000000 0.75000000 > 0.00000000 0.00000000 0.87500000 > 0.00000000 0.12500000 0.00000000 > 0.00000000 0.12500000 0.12500000 > 0.00000000 0.12500000 0.25000000 > 0.00000000 0.12500000 0.37500000 > 0.00000000 0.12500000 0.50000000 > 0.00000000 0.12500000 0.62500000 > 0.00000000 0.12500000 0.75000000 > 0.00000000 0.12500000 0.87500000 > 0.00000000 0.25000000 0.00000000 > 0.00000000 0.25000000 0.12500000 > 0.00000000 0.25000000 0.25000000 > 0.00000000 0.25000000 0.37500000 > 0.00000000 0.25000000 0.50000000 > 0.00000000 0.25000000 0.62500000 > 0.00000000 0.25000000 0.75000000 > 0.00000000 0.25000000 0.87500000 > 0.00000000 0.37500000 0.00000000 > 0.00000000 0.37500000 0.12500000 > 0.00000000 0.37500000 0.25000000 > 0.00000000 0.37500000 0.37500000 > 0.00000000 0.37500000 0.50000000 > 0.00000000 0.37500000 0.62500000 > 0.00000000 0.37500000 0.75000000 > 0.00000000 0.37500000 0.87500000 > 0.00000000 0.50000000 0.00000000 > 0.00000000 0.50000000 0.12500000 > 0.00000000 0.50000000 0.25000000 > 0.00000000 0.50000000 0.37500000 > 0.00000000 0.50000000 0.50000000 > 0.00000000 0.50000000 0.62500000 > 0.00000000 0.50000000 0.75000000 > 0.00000000 0.50000000 0.87500000 > 0.00000000 0.62500000 0.00000000 > 0.00000000 0.62500000 0.12500000 > 0.00000000 0.62500000 0.25000000 > 0.00000000 0.62500000 0.37500000 > 0.00000000 0.62500000 0.50000000 > 0.00000000 0.62500000 0.62500000 > 0.00000000 0.62500000 0.75000000 > 0.00000000 0.62500000 0.87500000 > 0.00000000 0.75000000 0.00000000 > 0.00000000 0.75000000 0.12500000 > 0.00000000 0.75000000 0.25000000 > 0.00000000 0.75000000 0.37500000 > 0.00000000 0.75000000 0.50000000 > 0.00000000 0.75000000 0.62500000 > 0.00000000 0.75000000 0.75000000 > 0.00000000 0.75000000 0.87500000 > 0.00000000 0.87500000 0.00000000 > 0.00000000 0.87500000 0.12500000 > 0.00000000 0.87500000 0.25000000 > 0.00000000 0.87500000 0.37500000 > 0.00000000 0.87500000 0.50000000 > 0.00000000 0.87500000 0.62500000 > 0.00000000 0.87500000 0.75000000 > 0.00000000 0.87500000 0.87500000 > End KPoints > > Begin Atoms_Cart > Ang > C 10.01256230 3.90941800 2.19878935 > C 10.01256230 3.19891800 0.96816725 > C 10.01256230 1.77791800 0.96816725 > C 10.01256230 1.06741800 2.19878935 > End Atoms_Cart > > Narjes Ansari > IASBA > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From n_ansari at iasbs.ac.ir Tue Jun 11 13:58:27 2013 From: n_ansari at iasbs.ac.ir (Narjes Ansari) Date: Tue, 11 Jun 2013 16:28:27 +0430 Subject: [Wannier] Wannier+Shifting the dirac point of graphene Message-ID: Thanks dear Giovanni Pizzi, I forgot that I need to calculate E-Ef. Regards Narjes Ansari IASBS -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From pmoreira at ifi.unicamp.br Fri Jun 14 14:34:58 2013 From: pmoreira at ifi.unicamp.br (Pedro Augusto F. P. Moreira) Date: Fri, 14 Jun 2013 09:34:58 -0300 Subject: [Wannier] Wannier centers of the last configuration In-Reply-To: <6f236419910151e4cd310fa8c1f93e35.squirrel@physcgi.rutgers.edu> References: <51A31667.1040408@gmail.com> <6f236419910151e4cd310fa8c1f93e35.squirrel@physcgi.rutgers.edu> Message-ID: <51BB0DF2.7050105@ifi.unicamp.br> Dear all, I want to know if there is a command only to print the Wannier Centers for the last configuration of a geometry optimization. I have done the following commands, but they compute the WC at every step of eletronic optimization. As I need only the WC of the last step, the other calculations are useless to me. With best regards, Pedro Moreira Assistent professor Ufscar - Brazil OPTIMIZE GEOMETRY XYZ CONVERGENCE ORBITALS 1.0d-7 CONVERGENCE GEOMETRY 1.0d-4 MEMORY BIG PCG MINIMIZE TRAJECTORY XYZ DIPOLE DYNAMICS SAMPLE WANNIER 1 PRINT WANNIER 1 From nicola.marzari at epfl.ch Fri Jun 14 14:45:40 2013 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Fri, 14 Jun 2013 14:45:40 +0200 Subject: [Wannier] Wannier centers of the last configuration In-Reply-To: <51BB0DF2.7050105@ifi.unicamp.br> References: <51A31667.1040408@gmail.com> <6f236419910151e4cd310fa8c1f93e35.squirrel@physcgi.rutgers.edu> <51BB0DF2.7050105@ifi.unicamp.br> Message-ID: <51BB1074.7030404@epfl.ch> Dear Pedro, the file below looks like a CPMD file - is this the case? If so, you might need to write to that mailing list (CPMD does not use Wannier90) - but the obvious suggestion would be to do a standard geometry optimization, and once you are converged, you restart your calculation for just 1-2 steps, calculating this time the Wannier cetner. nicola On 14/06/2013 14:34, Pedro Augusto F. P. Moreira wrote: > Dear all, > > I want to know if there is a command only to print the Wannier Centers > for the last configuration of a geometry optimization. I have done the > following commands, but they compute the WC at every step of eletronic > optimization. As I need only the WC of the last step, the other > calculations are useless to me. > > With best regards, > > Pedro Moreira > > Assistent professor > Ufscar - Brazil > > > > OPTIMIZE GEOMETRY XYZ > CONVERGENCE ORBITALS > 1.0d-7 > CONVERGENCE GEOMETRY > 1.0d-4 > MEMORY BIG > PCG MINIMIZE > TRAJECTORY XYZ > DIPOLE DYNAMICS SAMPLE WANNIER > 1 > PRINT WANNIER > 1 > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL From rafael.sp at universite-lyon.fr Fri Jun 14 14:49:05 2013 From: rafael.sp at universite-lyon.fr (Rafael Sarmiento) Date: Fri, 14 Jun 2013 14:49:05 +0200 Subject: [Wannier] WF computed on plot.F90 Message-ID: <51BB1141.2010702@universite-lyon.fr> Hello I'm following the PRB.74.195118 and PRB.75.195121 to try to do similar things. In order to compute the terms, I'm constructing the WF from the UNKp.s files in a similar way than the one the code already does. I think equation (6) on PRB.75.195121 should be: if(have_disentangled) then r_wvfn=cmplx_0 do loop_w=1,num_wann do loop_b=1,num_inc r_wvfn(:,loop_w)=r_wvfn(:,loop_w)+ & u_matrix_opt(loop_b,loop_w,loop_kpt)*r_wvfn_tmp(:,loop_b) end do end do end if and u_matrix_opt the u matrix used to mix the Bloch states in order to get the MLWF, but now I don't understand what is the u_matrix in the computation of the WF in the following lines on plot.F90: wann_func(nxx,nyy,nzz,loop_w)=wann_func(nxx,nyy,nzz,loop_w)+ & u_matrix(loop_b,wannier_plot_list(loop_w),loop_kpt)*r_wvfn(npoint,loop_b)*catmp Could you please tell me what are the u_matrix and u_matrix_opt? thanks in advance Rafael From 86ianchen at gmail.com Sat Jun 15 03:50:32 2013 From: 86ianchen at gmail.com (chen ian) Date: Sat, 15 Jun 2013 09:50:32 +0800 Subject: [Wannier] about non-collinear and spin-orbital calculation Message-ID: dear all I've been trying to calculate and plot Wannier functions of a system which includes non-collinear and spin-orbital calculation. But after pw2wannier90 ,the program shows an error message like this, %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw2wannier90 (1): write_unk not implemented with ncls %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% does this means for non-collinear and spin-orbital calculation, it's not possible to plot wannier function in the present version of wannier90? thank you -------------- next part -------------- An HTML attachment was scrubbed... URL: From honglv28 at gmail.com Wed Jun 19 18:00:39 2013 From: honglv28 at gmail.com (=?GB2312?B?wsC67NHe?=) Date: Wed, 19 Jun 2013 12:00:39 -0400 Subject: [Wannier] The fermi level downshifted below VBM when using GW method Message-ID: Hello, I am calculating the band structure of bulk Bi2Te3 using GW method. I have recompiled the vasp code with vasp2wannier included and the band structure was calculated using wannier interpolation. The topology of the band structure with GW is almost same as the one without GW, but the Fermi level is not correct. That is, the Fermi level is now ~0.25 eV below the original VBM site. Could anyone give me some suggestion? Thank you very muck! The following are the wannier90.win file and the INCAR file in the last step I use: INCAR: ISPIN = 2 LSORBIT = .TRUE. ISMEAR = 0 SIGMA = 0.05 LORBIT = 11 NPAR = 16 EDIFF = 1E-8 NBANDS = 288 EMIN = -20; EMAX = 20 NEDOS=2000 ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA = 288 PRECFOCK = Fast NKRED = 3 LWANNIER90=.TRUE. wannier90.win: num_wann=30 num_bands=60 num_iter = 200 # for GW uncomment exclude_bands 1-10,71-288 #kmesh_tol = 0.0000001 #use_bloch_phases = T Begin Projections Bi:px;py;pz Te:px;py;pz End Projections dis_win_max = 10.0 dis_froz_max = 7 dis_mix_ratio = 1.0 #dis_froz_max=20 dis_num_iter= 1000 spinors = .true. #guiding_centres=true # Bandstructure plot restart = plot bands_plot = true begin kpoint_path G 0.00000 0.00000 0.0000 Z 0.50000 0.50000 0.5000 Z 0.50000 0.50000 0.5000 F 0.50000 0.50000 0.0000 F 0.50000 0.50000 0.0000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 L 0.00000 0.50000 0.0000 end kpoint_path bands_num_points 40 bands_plot_format gnuplot xmgrace begin unit_cell_cart 2.1909999999999998 -1.2649999999999999 10.1579999999999995 0.0000000000000000 2.5299999999999998 10.1579999999999995 -2.1909999999999998 -1.2649999999999999 10.1579999999999995 end unit_cell_cart begin atoms_frac Bi 0.4002480527838191 0.4002475805055647 0.4002480685003403 Bi 0.5997519485504189 0.5997524155539223 0.5997519357215851 Te -0.0000000014683620 0.0000000026871744 -0.0000000028952512 Te 0.2089282289616552 0.2089253259473623 0.2089276850399828 Te 0.7910717711724687 0.7910746753059763 0.7910723136333432 end atoms_frac mp_grid = 6 6 6 begin kpoints 0.000000000000 0.000000000000 0.000000000000 0.166666666667 0.000000000000 0.000000000000 0.333333333333 0.000000000000 0.000000000000 ...... end kpoints Best! Hongyan -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Jun 19 19:17:22 2013 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 19 Jun 2013 17:17:22 +0000 Subject: [Wannier] The fermi level downshifted below VBM when using GW method In-Reply-To: References: Message-ID: <78877D222077A642A4CFAB09BD0077E0EED649@MBX10.ad.oak.ox.ac.uk> On 19 Jun 2013, at 17:00, ??? wrote: > Hello, > I am calculating the band structure of bulk Bi2Te3 using GW method. I have recompiled the vasp code with vasp2wannier included and the band structure was calculated using wannier interpolation. The topology of the band structure with GW is almost same as the one without GW, but the Fermi level is not correct. That is, the Fermi level is now ~0.25 eV below the original VBM site. Could anyone give me some suggestion? You should think about how your value of the Fermi energy is calculated. The Fermi energy should be consistent with the set of bands you have - i.e. different between LDA and GW. I think bulk Bi2Te3 should have a band gap in both LDA and GW, so you could simply compute the position of the Fermi level from band counting. As a general point, it is probably worth checking that for an LDA calculation your wannier interpolated bands are a good match for those from the full electronic-structure calculation. Yours Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From jonathan.yates at materials.ox.ac.uk Wed Jun 19 19:57:45 2013 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 19 Jun 2013 17:57:45 +0000 Subject: [Wannier] about non-collinear and spin-orbital calculation In-Reply-To: References: Message-ID: <78877D222077A642A4CFAB09BD0077E0EEDB8F@MBX10.ad.oak.ox.ac.uk> On 15 Jun 2013, at 02:50, chen ian <86ianchen at gmail.com> wrote: > > does this means for non-collinear and spin-orbital calculation, it's not possible to plot wannier function in the present version of wannier90? This is correct. Although note that you would need to modify pw2wannier90 as well. The changes required are not too difficult. But you would need to think about what you wanted to visualise - it might not be the same in every system. Remember that in some cases your MLWF would be described by a 2-component spinor with each component having real and imaginary parts. 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 haoweipeng at gmail.com Fri Jun 21 22:59:42 2013 From: haoweipeng at gmail.com (Haowei Peng) Date: Fri, 21 Jun 2013 14:59:42 -0600 Subject: [Wannier] memory usage increase with iteration of wannierising Message-ID: Hello, I found that the memory usage increases with the iteration of wannierising. I already tried the keywork "optimisation = 0", which does not help. If the num_iter is quite large and convergence is not good, this will lead to crash in the end. Can this be avoided? Thanks a lot, -- Haowei Peng National Renewable Energy Laboratory 15013 Denver West Pkwy Golden, CO 80401 -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Fri Jun 21 23:11:46 2013 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Fri, 21 Jun 2013 21:11:46 +0000 Subject: [Wannier] memory usage increase with iteration of wannierising In-Reply-To: References: Message-ID: <78877D222077A642A4CFAB09BD0077E0F01C3F@MBX10.ad.oak.ox.ac.uk> On 21 Jun 2013, at 21:59, Haowei Peng wrote: > Hello, > > I found that the memory usage increases with the iteration of wannierising. > I already tried the keywork "optimisation = 0", which does not help. > If the num_iter is quite large and convergence is not good, this will lead to crash in the end. > Can this be avoided? There is no reason for this to happen - and indeed I spent quite a bit of time using various memory profiling tools to get the memory estimate accurate and check for any leaks (this is particularly critical when wannier90 is called in library mode). So I've no idea why you observe this behaviour on your machine. Perhaps you can tell us something about the machine/OS/compiler/libraries (the only thing that does come to mind is if you are using IBMs xlf90 compiler, instead of xlf95. The former is strict f90 and doesn't automatically deallocate arrays when they go out of scope) 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 haoweipeng at gmail.com Sat Jun 22 00:16:03 2013 From: haoweipeng at gmail.com (Haowei Peng) Date: Fri, 21 Jun 2013 16:16:03 -0600 Subject: [Wannier] memory usage increase with iteration of wannierising In-Reply-To: <78877D222077A642A4CFAB09BD0077E0F01C3F@MBX10.ad.oak.ox.ac.uk> References: <78877D222077A642A4CFAB09BD0077E0F01C3F@MBX10.ad.oak.ox.ac.uk> Message-ID: OS: debian7.0 64bit compiler # ifort -V Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 13.1.1.163 Build 20130313 Copyright (C) 1985-2013 Intel Corporation. All rights reserved. FOR NON-COMMERCIAL USE ONLY library: #====================== # INTEL MKL #====================== LIBDIR = /opt/intel/composerxe/mkl/lib/intel64/ LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -mkl I am using wannier90 as a program instead of library, and monitor the memory usage with command top. Haowei On Fri, Jun 21, 2013 at 3:11 PM, Jonathan Yates < jonathan.yates at materials.ox.ac.uk> wrote: > > On 21 Jun 2013, at 21:59, Haowei Peng > wrote: > > > Hello, > > > > I found that the memory usage increases with the iteration of > wannierising. > > I already tried the keywork "optimisation = 0", which does not help. > > If the num_iter is quite large and convergence is not good, this will > lead to crash in the end. > > Can this be avoided? > > There is no reason for this to happen - and indeed I spent quite a bit of > time using various memory profiling tools to get the memory estimate > accurate and check for any leaks (this is particularly critical when > wannier90 is called in library mode). > > So I've no idea why you observe this behaviour on your machine. Perhaps > you can tell us something about the machine/OS/compiler/libraries (the only > thing that does come to mind is if you are using IBMs xlf90 compiler, > instead of xlf95. The former is strict f90 and doesn't automatically > deallocate arrays when they go out of scope) > > 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 > -- Haowei Peng National Renewable Energy Laboratory 15013 Denver West Pkwy Golden, CO 80401 -------------- next part -------------- An HTML attachment was scrubbed... URL: From haoweipeng at gmail.com Sat Jun 22 00:23:14 2013 From: haoweipeng at gmail.com (Haowei Peng) Date: Fri, 21 Jun 2013 16:23:14 -0600 Subject: [Wannier] memory usage increase with iteration of wannierising In-Reply-To: <503D56BB-906B-4D89-8B4D-F4A6ED03D503@epfl.ch> References: <503D56BB-906B-4D89-8B4D-F4A6ED03D503@epfl.ch> Message-ID: Hi Giovanni, I tried both versions. haowei On Fri, Jun 21, 2013 at 4:20 PM, Giovanni Pizzi wrote: > Hi Haowei, > just a quick question: are you using v. 1.2 or the version I sent you? > > Giovanni > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 340 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone: +41 21 69 31124 > > > > > On 21 Jun 2013, at 22:59, Haowei Peng wrote: > > Hello, > > I found that the memory usage increases with the iteration of > wannierising. > I already tried the keywork "optimisation = 0", which does not help. > If the num_iter is quite large and convergence is not good, this will > lead to crash in the end. > Can this be avoided? > > Thanks a lot, > > -- > Haowei Peng > > National Renewable Energy Laboratory > 15013 Denver West Pkwy > Golden, CO 80401 > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > -- Haowei Peng National Renewable Energy Laboratory 15013 Denver West Pkwy Golden, CO 80401 -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Sat Jun 22 00:29:02 2013 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Fri, 21 Jun 2013 22:29:02 +0000 Subject: [Wannier] memory usage increase with iteration of wannierising In-Reply-To: References: <503D56BB-906B-4D89-8B4D-F4A6ED03D503@epfl.ch> Message-ID: And I guess that both have the same behavior, i.e. seem to give a memory leak in your case? Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 22 Jun 2013, at 00:23, Haowei Peng wrote: Hi Giovanni, I tried both versions. haowei On Fri, Jun 21, 2013 at 4:20 PM, Giovanni Pizzi > wrote: Hi Haowei, just a quick question: are you using v. 1.2 or the version I sent you? Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 21 Jun 2013, at 22:59, Haowei Peng wrote: Hello, I found that the memory usage increases with the iteration of wannierising. I already tried the keywork "optimisation = 0", which does not help. If the num_iter is quite large and convergence is not good, this will lead to crash in the end. Can this be avoided? Thanks a lot, -- Haowei Peng National Renewable Energy Laboratory 15013 Denver West Pkwy Golden, CO 80401 _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://www.democritos.it/mailman/listinfo/wannier -- Haowei Peng National Renewable Energy Laboratory 15013 Denver West Pkwy Golden, CO 80401 _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://www.democritos.it/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From haoweipeng at gmail.com Sat Jun 22 00:53:37 2013 From: haoweipeng at gmail.com (Haowei Peng) Date: Fri, 21 Jun 2013 16:53:37 -0600 Subject: [Wannier] memory usage increase with iteration of wannierising In-Reply-To: References: <503D56BB-906B-4D89-8B4D-F4A6ED03D503@epfl.ch> Message-ID: I test this on another machine (the server we are using), which is free of this problem. haowei On Fri, Jun 21, 2013 at 4:29 PM, Giovanni Pizzi wrote: > And I guess that both have the same behavior, i.e. seem to give a memory > leak in your case? > > Giovanni > > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 340 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone: +41 21 69 31124 > > > > > On 22 Jun 2013, at 00:23, Haowei Peng wrote: > > Hi Giovanni, > > I tried both versions. > > haowei > > > On Fri, Jun 21, 2013 at 4:20 PM, Giovanni Pizzi wrote: > >> Hi Haowei, >> just a quick question: are you using v. 1.2 or the version I sent you? >> >> Giovanni >> >> -- >> Giovanni Pizzi >> Post-doctoral Research Scientist >> EPFL STI IMX THEOS >> MXC 340 (B?timent MXC) >> Station 12 >> CH-1015 Lausanne (Switzerland) >> Phone: +41 21 69 31124 >> >> >> >> >> On 21 Jun 2013, at 22:59, Haowei Peng wrote: >> >> Hello, >> >> I found that the memory usage increases with the iteration of >> wannierising. >> I already tried the keywork "optimisation = 0", which does not help. >> If the num_iter is quite large and convergence is not good, this will >> lead to crash in the end. >> Can this be avoided? >> >> Thanks a lot, >> >> -- >> Haowei Peng >> >> National Renewable Energy Laboratory >> 15013 Denver West Pkwy >> Golden, CO 80401 >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://www.democritos.it/mailman/listinfo/wannier >> >> >> > > > -- > Haowei Peng > > National Renewable Energy Laboratory > 15013 Denver West Pkwy > Golden, CO 80401 > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier > > -- Haowei Peng National Renewable Energy Laboratory 15013 Denver West Pkwy Golden, CO 80401 -------------- next part -------------- An HTML attachment was scrubbed... URL: From n_ansari at iasbs.ac.ir Sat Jun 22 07:16:00 2013 From: n_ansari at iasbs.ac.ir (Narjes Ansari) Date: Sat, 22 Jun 2013 09:46:00 +0430 Subject: [Wannier] Transport of graphene Message-ID: Dear All, I want to calculate the transport properties of graphene and NBC 2D layers. I have 2 question: 1)In transport plot of graphene, near the Fermi energy, transport behavior seems inappropriate. Transport and band structure diagram + input file of graphene are in the attachment file. I can't understand what is mistake in my input file? 2) Is it possible to calculate the transport properties of different configurations of NB and graphene by using transport mode=bulk? Regards Narjes Ansari IASBS -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -------------- next part -------------- A non-text attachment was scrubbed... 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Name: G.win Type: application/octet-stream Size: 3111 bytes Desc: not available URL: From haoweipeng at gmail.com Thu Jun 27 06:00:57 2013 From: haoweipeng at gmail.com (Haowei Peng) Date: Wed, 26 Jun 2013 22:00:57 -0600 Subject: [Wannier] memory usage increase with iteration of wannierising In-Reply-To: References: <503D56BB-906B-4D89-8B4D-F4A6ED03D503@epfl.ch> Message-ID: FYI. ifort xe update 5 fix this problem On Fri, Jun 21, 2013 at 4:53 PM, Haowei Peng wrote: > I test this on another machine (the server we are using), which is free of > this problem. > > haowei > > > On Fri, Jun 21, 2013 at 4:29 PM, Giovanni Pizzi wrote: > >> And I guess that both have the same behavior, i.e. seem to give a memory >> leak in your case? >> >> Giovanni >> >> >> -- >> Giovanni Pizzi >> Post-doctoral Research Scientist >> EPFL STI IMX THEOS >> MXC 340 (B?timent MXC) >> Station 12 >> CH-1015 Lausanne (Switzerland) >> Phone: +41 21 69 31124 >> >> >> >> >> On 22 Jun 2013, at 00:23, Haowei Peng wrote: >> >> Hi Giovanni, >> >> I tried both versions. >> >> haowei >> >> >> On Fri, Jun 21, 2013 at 4:20 PM, Giovanni Pizzi wrote: >> >>> Hi Haowei, >>> just a quick question: are you using v. 1.2 or the version I sent you? >>> >>> Giovanni >>> >>> -- >>> Giovanni Pizzi >>> Post-doctoral Research Scientist >>> EPFL STI IMX THEOS >>> MXC 340 (B?timent MXC) >>> Station 12 >>> CH-1015 Lausanne (Switzerland) >>> Phone: +41 21 69 31124 >>> >>> >>> >>> >>> On 21 Jun 2013, at 22:59, Haowei Peng wrote: >>> >>> Hello, >>> >>> I found that the memory usage increases with the iteration of >>> wannierising. >>> I already tried the keywork "optimisation = 0", which does not help. >>> If the num_iter is quite large and convergence is not good, this will >>> lead to crash in the end. >>> Can this be avoided? >>> >>> Thanks a lot, >>> >>> -- >>> Haowei Peng >>> >>> National Renewable Energy Laboratory >>> 15013 Denver West Pkwy >>> Golden, CO 80401 >>> _______________________________________________ >>> Wannier mailing list >>> Wannier at quantum-espresso.org >>> http://www.democritos.it/mailman/listinfo/wannier >>> >>> >>> >> >> >> -- >> Haowei Peng >> >> National Renewable Energy Laboratory >> 15013 Denver West Pkwy >> Golden, CO 80401 >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://www.democritos.it/mailman/listinfo/wannier >> >> >> >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://www.democritos.it/mailman/listinfo/wannier >> >> > > > -- > Haowei Peng > > National Renewable Energy Laboratory > 15013 Denver West Pkwy > Golden, CO 80401 > -- Haowei Peng National Renewable Energy Laboratory 15013 Denver West Pkwy Golden, CO 80401 -------------- next part -------------- An HTML attachment was scrubbed... URL: From n_ansari at iasbs.ac.ir Thu Jun 27 07:50:54 2013 From: n_ansari at iasbs.ac.ir (Narjes Ansari) Date: Thu, 27 Jun 2013 10:20:54 +0430 Subject: [Wannier] Occupation of wanneirs Message-ID: Dear All, I want to calculate occupation rate of each band by using pwscf+wannier90 codes. Is there a way to calculate it ? Regards Narjes Ansari -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From yanningz at uci.edu Thu Jun 27 07:57:10 2013 From: yanningz at uci.edu (YANNING ZHANG) Date: Wed, 26 Jun 2013 22:57:10 -0700 Subject: [Wannier] questions on VASPtowannier --1 Message-ID: <2184DC3D-09B0-4898-9F84-089DB9706497@uci.edu> Hi, I am new to wannier90. I am now trying to repeat the results of bulk Si by using VASP+wannier. I recompiled vasp with wannier library, and then performed VASP with a wannier.win which is similar with your example03. Here are the band structures I got. The black lines are from regular DFT calculation with PBE potential, the blue triangles are from wannier90_band.dat with a frozen energy window, and the green lines are from wannier90 with no dis_froz_max specified and use_bloch_states = true. I thought that the latter, the green lines, should be similar with the "unconstrained projection" case in your review article (Rev. Mod. Phys, 2012, blue lines in fig.5). But it seems that the green lines are even in a better agreement with the PBE bands. So my first question is, what's problem? Here is the wannier90.win file I used: num_wann=8 num_bands=16 Begin Projections Si:sp3 End Projections dis_win_max = 17.0d0 dis_froz_max= 6.4d0 dis_num_iter=1000 num_iter = 50 num_print_cycles = 10 guiding_centres=true wannier_plot = true # Bandstructure plot restart = plot fermi_energy = 6.1340 fermi_surface_plot = true #wvfn_formatted = .true. bands_plot = true begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 X 0.50000 0.00000 0.5000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path bands_num_points 40 bands_plot_format gnuplot xmgrace begin unit_cell_cart 2.7150000 2.7150000 0.0000000 0.0000000 2.7150000 2.7150000 2.7150000 0.0000000 2.7150000 end unit_cell_cart begin atoms_cart Si 0.0000000 0.0000000 0.0000000 Si 1.3575000 1.3575000 1.3575000 end atoms_cart mp_grid = 4 4 4 begin kpoints 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 ........ 0.2500000 -0.5000000 -0.2500000 -0.2500000 0.2500000 -0.5000000 end kpoints And another one without 'dis_froz_max' is: num_wann = 8 ! set to NBANDS by VASP num_bands = 8 use_bloch_phases = T num_iter = 1000 num_print_cycles = 10 iprint = 2 ...... The second question is, I also tried to change the value of "dis_froz_max", from 9.0 to 3.0, but seems that the band was changed only slightly. Is this correct? YANNING ZHANG 310A Rowland Hall Department of Physics and Astronomy University of California, Irvine yanningz at uci.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: PastedGraphic-13.pdf Type: application/pdf Size: 679679 bytes Desc: not available URL: -------------- next part -------------- An HTML attachment was scrubbed... URL: From yanningz at uci.edu Thu Jun 27 08:04:13 2013 From: yanningz at uci.edu (YANNING ZHANG) Date: Wed, 26 Jun 2013 23:04:13 -0700 Subject: [Wannier] questions on VASPtowannier --2 Message-ID: <8BB88D0B-AD84-4B39-8DEE-92A2CBB182B2@uci.edu> Hi, This is still Yanning, and I have two more questions. Then I plotted the 3D figures of each wannier orbitals (8 orbitals for Si), and I got the following figures: It looks like one orbital in 8 different directions. If I wanna get a sp3 orbitals for Si, like the one in the lower panel (Fig. 2 in your review article), should I sum up all valance bands or do sth. else? If yes, do you have a script that can do this, or I need to write a post-processing code? Finally, I performed a similar calculation for graphene. But when I run VASP with LWANNIER90=T, I got the error of: internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 6 0 0 -6 8 mkpoints_change.F internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 -6 0 0 6 1 mkpoints_change.F internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 -6 0 0 6 1 mkpoints_change.F internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 6 0 0 -6 8 mkpoints_change.F internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 -6 0 0 6 1 mkpoints_change.F internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 6 0 0 -6 8 mkpoints_change.F internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 -6 0 0 6 1 mkpoints_change.F internal error in GENERATE_KPOINTS_TRANS: G vector not found 17 0 0 6 0 0 -6 8 mkpoints_change.F Could you give me some hints on the errors, and how to solve it? Sorry for my long email and questions. I appreciate your nice helps. Regards Yanning YANNING ZHANG 310A Rowland Hall Department of Physics and Astronomy University of California, Irvine yanningz at uci.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... 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