From mdewergifosse at gmail.com Tue Apr 3 10:30:45 2007 From: mdewergifosse at gmail.com (Marc de Wergifosse) Date: Tue, 3 Apr 2007 10:30:45 +0200 Subject: [Wannier] problem with slab calculation Message-ID: <3bfb6a350704030130m69e198b6ica06d4e49ea6d497@mail.gmail.com> Hi, I'm using wannier90 and pwscf for calculation on a silicon slab. I need a big sampling of k points to get the Hamiltonian on the Wannier functions with a good precision. I have done my nscf calculation on a grid of 24 24 1 k points, which I get with the script kmesh.pl. When I want to do the -pp operation with wannier90 on the same grid, I obtain this error : *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.024287 4 | | 2 0.034347 4 | | 3 0.048574 4 | | 4 0.054307 8 | | 5 0.068694 4 | | 6 0.072861 4 | | 7 0.076802 8 | | 8 0.087568 8 | | 9 0.097148 4 | | 10 0.100137 8 | | 11 0.103041 4 | | 12 0.108614 8 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | Exiting....... kmesh_get_automatic: Unable to satisfy B1 with any of the first 12 shells I tried with 32 32 1, 16 16 1 the same -pp operation and I get the same error. Anybody can help me? Thanks for the help, Marc ________________________________ Marc de Wergifosse Physique de la mati?re condens?e Universit? de Li?ge -------------- next part -------------- An HTML attachment was scrubbed... URL: From jry20 at cam.ac.uk Tue Apr 3 11:11:13 2007 From: jry20 at cam.ac.uk (Jonathan Yates) Date: Tue, 3 Apr 2007 10:11:13 +0100 (BST) Subject: [Wannier] problem with slab calculation In-Reply-To: <3bfb6a350704030130m69e198b6ica06d4e49ea6d497@mail.gmail.com> References: <3bfb6a350704030130m69e198b6ica06d4e49ea6d497@mail.gmail.com> Message-ID: On Tue, 3 Apr 2007, Marc de Wergifosse wrote: > I'm using wannier90 and pwscf for calculation on a silicon slab. > I need a big sampling of k points to get the Hamiltonian on the Wannier > functions with a good precision. > I have done my nscf calculation on a grid of 24 24 1 k points, which I get > with the script kmesh.pl. > When I want to do the -pp operation with wannier90 on the same grid, I > obtain this error : > Exiting....... > kmesh_get_automatic: Unable to satisfy B1 with any of the first 12 shells Hi Marc, There is a problem finding the b-vectors to satisfy Eqn B1 of the Marzari, Vanderbilt paper (finite difference formula). You've found that our routine to choose those vectors is not as robust as it should be! Wannier90 tries to choose the b-vectors from amongst the first 12 nearest neighbour shells of kpoints. In your case I suspect the first 12 shells all lie in the plane of the slab; we'd have to look further out to find the shell corresponding to the direction perpendicular to the slab. Could you send me the *.win file, so I can check this is indeed the problem. I'll send you back a patched version of the code, and we'll include the changes into the next release. Thanks Jonathan -- Dr Jonathan Yates | Theory of Condensed Matter Group Corpus Christi College | Cavendish Laboratory Cambridge, CB2 1RH, UK | Cambridge, CB3 OHE, UK email jry20 at cam.ac.uk | Tel +44 (0)1223 337461 From jaa at ornl.gov Wed Apr 11 02:25:02 2007 From: jaa at ornl.gov (Ashley Alford) Date: Tue, 10 Apr 2007 20:25:02 -0400 (EDT) Subject: [Wannier] Posternak calculation without projections Message-ID: Hello, I have a question regarding the original calculation of Posternak et. al. PRB 65, 184422 on MnO. The article states that many (~10^4) iterations were needed for the minimization to converge, and that a couple of different projection orbital types were tried, producing similar results. I would like to know if starting with no projections (use_bloch_phases=TRUE) was attempted, and, if so, were similar spreads and reasonable centers found. Thanks for any help anyone can provide. Cheers, Ashley From jry20 at cam.ac.uk Wed Apr 25 13:45:29 2007 From: jry20 at cam.ac.uk (Jonathan Yates) Date: Wed, 25 Apr 2007 12:45:29 +0100 (BST) Subject: [Wannier] Re: questions about wannier In-Reply-To: <987651.72991.qm@web27613.mail.ukl.yahoo.com> References: <987651.72991.qm@web27613.mail.ukl.yahoo.com> Message-ID: [I'm redirecting a message about Wannier90 sent directly to me as I think it is more appropriate for the Wannier mailing list.] On Wed, 25 Apr 2007, amel la wrote: > I am running the code in cluster opteron: > > I have run scf from pw.x with (mpirun -np 2 ./pw.xscf.out) > parallel mode > then nscf from pw.x with (mpirun -np 2 ./pw.xnscf.out) parallel mode > > then > wannier90.x -pp copper (this serial mode) > > mpirun -np 2 pw2wannier90.x < copper.pw2wan > pw2wan.out > > in order to create "copper.mmn and copper.amn files " but no way to success. > > but my problem when I wanted to run pw2wannier for creating > copper.mmn and copper.amn files I got some error message that I could > not avoid it many times happen, I am ignoring the reason. > > Should I run pw2wannier90.x in serial mode or it has bug? Amel, I've just ran example 6 in parallel (2 processors) using QuantumEspresso v3.2. It ran with no problems. I'm not aware of any bugs. 1 - Make sure that you have an up-to-date version of QE (=>3.2) 2 - Check that it runs correctly in serial 3 - If you have access to a different machine (or a different compiler) check to see if that works. - maybe you have a bug in your compiler. 3 - Report any error messages back to us. **Without the full error message it's almost impossible for us to help** > and how about wannier90 code, is it working for paralle or serial ? Wannier90 is a serial code. It works on small matrices; even for large calculations the execution time should be small. Yours Jonathan On Wed, 25 Apr 2007, amel la wrote: > Dear Sir, > > I red the user guide also the tutorial for wannier code, well the > situation is when I was dealing with example6 for copper in tutorial for > wannier code. > > I am running the code in cluster opteron: > > I have run scf from pw.x with (mpirun -np 2 ./pw.xscf.out) > parallel mode > then nscf from pw.x with (mpirun -np 2 ./pw.xnscf.out) parallel mode > > then > wannier90.x -pp copper (this serial mode) > > mpirun -np 2 pw2wannier90.x < copper.pw2wan > pw2wan.out > > in order to create "copper.mmn and copper.amn files " but no way to success. > > but my problem when I wanted to run pw2wannier for creating > copper.mmn and copper.amn files I got some error message that I could > not avoid it many times happen, I am ignoring the reason. > > Should I run pw2wannier90.x in serial mode or it has bug? > > and how about wannier90 code, is it working for paralle or serial ? > > I will be very grateful if you could give me some hints in order > getting copper.mmn and copper.amn files. > > Also the situation is the same with example 5. > > I will be very thankful for your help. > > All my best regards, > > Amel > > University of Oldenburg, Oldenburg, > Germany > > > > > --------------------------------- > D?couvrez une nouvelle fa?on d'obtenir des r?ponses ? toutes vos questions ! Profitez des connaissances, des opinions et des exp?riences des internautes sur Yahoo! Questions/R?ponses. -- Dr Jonathan Yates | Theory of Condensed Matter Group Corpus Christi College | Cavendish Laboratory Cambridge, CB2 1RH, UK | Cambridge, CB3 OHE, UK email jry20 at cam.ac.uk | Tel +44 (0)1223 337461