From elie.moujaes at hotmail.co.uk Thu Oct 21 19:38:05 2010 From: elie.moujaes at hotmail.co.uk (Elie Moujaes) Date: Thu, 21 Oct 2010 18:38:05 +0100 Subject: [Wannier] cannot execute wannier.f90! Message-ID: Dear all, I downloaded the W90 package form the wannier.org website. I have QE v.4.2. The latest version of wannier.f90 in the package is v.4.1..I am trying to form the executable wannier90.x but in vain. I get the error: "In file wannier.f90:8, # include "f_defs.h" 1 error : unclassifiable statement at <1> In file wannier.f90:11 Use kinds, only : DP Fatal error : can`t open module file `kinds.mod` at <1> for reading: no such file or directory. " I am using g95 wannier.f90 -o wannier Can anyone suggest what i should do please. Thanks Elie Moujaes University of Nottingham NG7 2RD UK -------------- next part -------------- An HTML attachment was scrubbed... URL: From chan.mithra at gmail.com Wed Oct 27 13:35:02 2010 From: chan.mithra at gmail.com (Mithra Chan) Date: Wed, 27 Oct 2010 13:35:02 +0200 Subject: [Wannier] anything wrong with my wannier calculation? Message-ID: Dear Nicola, Thanks for your reply. Now I move to wannier at quantum-espresso.org to continue the discussion on my problem which was posted in pw_forum. I am sorry I missed a lot of details of my calculations. Concerning the points you mentioned in the previous post, (1) I have plotted all the wannier orbitals, 4 on Ga and another 4 on As, all is sp3 type. (2) I did a disentanglement with 300 iterations. (3) The interpolated bands are in good agreement for the lowest four bands but for others there are some discrepancies, not too many. Roughly can be accepted. The overlap matrix contains elements like: .... 0 0 0 1 1 6.345104 0.000000 0 0 0 2 1 -1.821392 0.000760 0 0 0 3 1 -1.805869 -0.005628 0 0 0 4 1 1.802236 0.009446 0 0 0 5 1 0.704917 0.000565 0 0 0 6 1 0.683556 0.001387 0 0 0 7 1 0.686007 0.003743 0 0 0 8 1 0.682286 0.002777 ... My input parameters are: ********************** $NAME.win **************** ! Gallium Arsenide: Tutorial Example 1 num_wann = 8 num_iter = 300 num_bands = 12 dis_win_min = -8 dis_win_max = 18 dis_num_iter = 300 wannier_plot = true hr_plot = true bands_plot = true begin unit_cell_cart bohr -5.341313 0.000000 5.341313 0.000000 5.341313 5.341313 -5.341313 5.341313 0.000000 end unit_cell_cart begin atoms_frac Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 end atoms_frac begin projections Ga:l=0;l=1 As:l=0;l=1 end projections begin kpoint_path L 0.00 0.00 -0.50 G 0.00 0.00 0.00 G 0.00 0.00 0.00 X -0.50 0.00 -0.50 X -0.50 0.00 -0.50 K -0.375 -0.375 -0.75 K -0.375 -0.375 -0.75 G 0.00 0.00 0.00 end kpoint_path mp_grid : 3 3 3 begin kpoints 0.0000000 0.0000000 0.0000000 -0.3333333 -0.3333333 0.3333333 -0.6666667 -0.6666667 0.6666667 0.3333333 0.3333333 0.3333333 0.0000000 0.0000000 0.6666667 -0.3333333 -0.3333333 1.0000000 0.6666667 0.6666667 0.6666667 0.3333333 0.3333333 1.0000000 0.0000000 0.0000000 1.3333333 -0.3333333 0.3333333 -0.3333333 -0.6666667 0.0000000 0.0000000 -1.0000000 -0.3333333 0.3333333 0.0000000 0.6666667 0.0000000 -0.3333333 0.3333333 0.3333333 -0.6666667 0.0000000 0.6666667 0.3333333 1.0000000 0.3333333 0.0000000 0.6666667 0.6666667 -0.3333333 0.3333333 1.0000000 -0.6666667 0.6666667 -0.6666667 -1.0000000 0.3333333 -0.3333333 -1.3333333 0.0000000 0.0000000 -0.3333333 1.0000000 -0.3333333 -0.6666667 0.6666667 0.0000000 -1.0000000 0.3333333 0.3333333 0.0000000 1.3333333 0.0000000 -0.3333333 1.0000000 0.3333333 -0.6666667 0.6666667 0.6666667 end kpoints ******************** Any suggestion? Thanks a lot. Best regards, Mithra -- Dr. Mithra Chan, Department of Physics, National University of Singapore, Singapore chan.mithra at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Oct 27 13:54:30 2010 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 27 Oct 2010 12:54:30 +0100 Subject: [Wannier] anything wrong with my wannier calculation? In-Reply-To: References: Message-ID: Mithra, Quoting your post on the pw forum "However, the final result of $NAME_hr.dat shows that the wannier orbitals are nonorthogonal on the same site because the overlap matrix has non-zero elements among wannier orbitals either on the Ga or on the As." The _hr.dat file contains the matrix elements of the Hamiltonian between Wannier orbitals. It is not the overlap matrix. The MLWF are constructed to be orthogonal. We don't explicitly construct the overlap matrix - but I guess you could if you really wanted to check.. (bit expensive - and a few things to watch with usp's/paw) Jonathan On 27 Oct 2010, at 12:35, Mithra Chan wrote: > Dear Nicola, > > Thanks for your reply. Now I move to wannier at quantum-espresso.org to continue the discussion on my problem which was posted in pw_forum. I am sorry I missed a lot of details of my calculations. > Concerning the points you mentioned in the previous post, > (1) I have plotted all the wannier orbitals, 4 on Ga and another 4 on As, all is sp3 type. > > (2) I did a disentanglement with 300 iterations. > > (3) The interpolated bands are in good agreement for the lowest four bands but for others there are some discrepancies, not too many. Roughly can be accepted. > > The overlap matrix contains elements like: > > .... > 0 0 0 1 1 6.345104 0.000000 > 0 0 0 2 1 -1.821392 0.000760 > 0 0 0 3 1 -1.805869 -0.005628 > 0 0 0 4 1 1.802236 0.009446 > 0 0 0 5 1 0.704917 0.000565 > 0 0 0 6 1 0.683556 0.001387 > 0 0 0 7 1 0.686007 0.003743 > 0 0 0 8 1 0.682286 0.002777 > ... > > My input parameters are: > ********************** $NAME.win **************** > > ! Gallium Arsenide: Tutorial Example 1 > > num_wann = 8 > num_iter = 300 > num_bands = 12 > > dis_win_min = -8 > dis_win_max = 18 > dis_num_iter = 300 > > wannier_plot = true > hr_plot = true > bands_plot = true > > begin unit_cell_cart > bohr > -5.341313 0.000000 5.341313 > 0.000000 5.341313 5.341313 > -5.341313 5.341313 0.000000 > end unit_cell_cart > > begin atoms_frac > Ga 0.00 0.00 0.00 > As 0.25 0.25 0.25 > end atoms_frac > > begin projections > Ga:l=0;l=1 > As:l=0;l=1 > end projections > > begin kpoint_path > L 0.00 0.00 -0.50 G 0.00 0.00 0.00 > G 0.00 0.00 0.00 X -0.50 0.00 -0.50 > X -0.50 0.00 -0.50 K -0.375 -0.375 -0.75 > K -0.375 -0.375 -0.75 G 0.00 0.00 0.00 > end kpoint_path > > mp_grid : 3 3 3 > > begin kpoints > 0.0000000 0.0000000 0.0000000 > -0.3333333 -0.3333333 0.3333333 > -0.6666667 -0.6666667 0.6666667 > 0.3333333 0.3333333 0.3333333 > 0.0000000 0.0000000 0.6666667 > -0.3333333 -0.3333333 1.0000000 > 0.6666667 0.6666667 0.6666667 > 0.3333333 0.3333333 1.0000000 > 0.0000000 0.0000000 1.3333333 > -0.3333333 0.3333333 -0.3333333 > -0.6666667 0.0000000 0.0000000 > -1.0000000 -0.3333333 0.3333333 > 0.0000000 0.6666667 0.0000000 > -0.3333333 0.3333333 0.3333333 > -0.6666667 0.0000000 0.6666667 > 0.3333333 1.0000000 0.3333333 > 0.0000000 0.6666667 0.6666667 > -0.3333333 0.3333333 1.0000000 > -0.6666667 0.6666667 -0.6666667 > -1.0000000 0.3333333 -0.3333333 > -1.3333333 0.0000000 0.0000000 > -0.3333333 1.0000000 -0.3333333 > -0.6666667 0.6666667 0.0000000 > -1.0000000 0.3333333 0.3333333 > 0.0000000 1.3333333 0.0000000 > -0.3333333 1.0000000 0.3333333 > -0.6666667 0.6666667 0.6666667 > end kpoints > > ******************** > > Any suggestion? Thanks a lot. > > Best regards, > > Mithra > > > -- > Dr. Mithra Chan, > Department of Physics, National University of Singapore, Singapore > chan.mithra at gmail.com > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/ From chan.mithra at gmail.com Wed Oct 27 14:31:23 2010 From: chan.mithra at gmail.com (Mithra Chan) Date: Wed, 27 Oct 2010 14:31:23 +0200 Subject: [Wannier] non-zero overlap matrix elements between wannier orbitals EXAMPLE03 Message-ID: Dear all, I just test EXAMPLE03 provided wannier90. I just added "hr_plot = true" the silicon.win and then run wannier90. However, I got an non-zero matrix overlap elements between wannier orbitals on the same site. In my understanding, they should be zero. Is my understanding wrong or something else wrong? Thanks a lot. Best regards, Mithra -- Dr. Mithra Chan, Department of Physics, National University of Singapore, Singapore chan.mithra at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: