From elie.moujaes at hotmail.co.uk Wed Dec 1 14:46:02 2010 From: elie.moujaes at hotmail.co.uk (Elie Moujaes) Date: Wed, 1 Dec 2010 13:46:02 +0000 Subject: [Wannier] pw2wannier90.x error Message-ID: Dear all, I am applying the pw2wannier90.x executable to bilayer graphene but I am getting the very famous error: Checking info from wannier.nnkp file Something wrong! rlatt(i,j) = 4.536660026280493 at(i,j)= 5.3304100000000005 I am using the version v3.2.3 of wannier90 so the precision to which the lattice vectors are written should be fine. The strange thing is that the values are not that close to each other. You will find attcahed the scf and the win files. Regards Elie Moujaes University of Nottingham NG7 2RD UK -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: tbbigraph.scf.in URL: -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: bigraphtb.win URL: From jonathan.yates at materials.ox.ac.uk Wed Dec 1 19:45:38 2010 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 1 Dec 2010 18:45:38 +0000 Subject: [Wannier] pw2wannier90.x error In-Reply-To: References: Message-ID: <3F974088-FF14-4381-8F31-654534D0B037@materials.ox.ac.uk> On 1 Dec 2010, at 13:46, Elie Moujaes wrote: > Dear all, > > I am applying the pw2wannier90.x executable to bilayer graphene but I am getting the very famous error: > > Checking info from wannier.nnkp file > > Something wrong! > rlatt(i,j) = 4.536660026280493 at(i,j)= 5.3304100000000005 > > I am using the version v3.2.3 of wannier90 so the precision to which the lattice vectors are written should be fine. The strange thing is that the values are not that close to each other. You will find attcahed the scf and the win files. Elie, The cell in your wannier90 input file has a different 'c' length to the PWSCF input. So pw2wannier90 is right to complain. >From the pwscf output we find crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 5.330410 ) lattice parameter (a_0) = 4.6087 a.u. So the correct Wannier90 cell is Begin Unit_Cell_cart bohr 4.608737 0.0000000 0.000000 -2.304368 3.9912833 0.000000 0.0000000 0.0000000 24.566261 End Unit_Cell_cart (as compared to 20.90827280 in the file you sent). 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 spakinform at gmail.com Tue Dec 21 18:03:02 2010 From: spakinform at gmail.com (soroush pakseresht) Date: Wed, 22 Dec 2010 02:03:02 +0900 Subject: [Wannier] pw2wannier does not support non-collinear USP! Message-ID: Dear all, I've been trying to use pw2wannier90 to make Wannier90 inputs, case.mmn and case.amn, from PWScf outputs. In my calculations, I consider spin-orbit coupling so I use fully relativistic ultrasoft pseudopotentials (USP). But apparently, the current version of pw2wannier90 does not support inputs obtained from noncollinear USP. Upon running the program, I get the following error message, --------------- *** Compute A --------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from pw2wannier90 : error # 1 NCLS calculation not implimented with USP %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Any idea how handle this problem? Would the problem remain if I use norm-conserving pseudopotentials instead of ultrasoft ones? Thanks, -- Soroush Pakseresht Advanced Science Institute (RIKEN) Saitama-Japan -------------- next part -------------- An HTML attachment was scrubbed... URL: From jonathan.yates at materials.ox.ac.uk Wed Dec 22 14:10:14 2010 From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates) Date: Wed, 22 Dec 2010 13:10:14 +0000 Subject: [Wannier] pw2wannier does not support non-collinear USP! In-Reply-To: References: Message-ID: <63BBE9C3-42DB-418A-9F61-0D90E446731A@materials.ox.ac.uk> On 21 Dec 2010, at 17:03, soroush pakseresht wrote: > Dear all, > > I've been trying to use pw2wannier90 to make Wannier90 inputs, case.mmn and case.amn, from PWScf outputs. In my calculations, I consider spin-orbit coupling so I use fully relativistic ultrasoft pseudopotentials (USP). But apparently, the current version of pw2wannier90 does not support inputs obtained from noncollinear USP. Upon running the program, I get the following error message, > > --------------- > *** Compute A > --------------- > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from pw2wannier90 : error # 1 > NCLS calculation not implimented with USP > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Any idea how handle this problem? Would the problem remain if I use norm-conserving pseudopotentials instead of ultrasoft ones? Soroush, pw2wannier90 works fine with spin-orbit coupling and norm-conserving potentials. See Physical Review B. 74 195118 (2006) Physical Review B 75, 195121 (2007) for examples. The additional USP terms are not coded for the spin-orbit case. There is no fundamental problem with adding them - just that no one did it. Jonathan -- Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/