From r95222066 at ntu.edu.tw Thu Feb 14 18:11:23 2008 From: r95222066 at ntu.edu.tw (r95222066 at ntu.edu.tw) Date: Fri, 15 Feb 2008 01:11:23 +0800 Subject: [Wannier] hi, I have a error message about the last process ./wannier90.x ? Message-ID: <20080215011123.ra0uslydc0kws8g4@wmail1.cc.ntu.edu.tw> Dear all, The calculation has a error message for ./wannier90.x step. Here is my .werr message ---------------------------------------------- Wannier90: Execution started on 15Feb2008 at 00:55:14 Exiting....... param_read: mismatch in ca3co2o6.eig ---------------------------------------------- I also find something wrong with my .wout file Starting a new Wannier90 calculation ... Time to write kmesh 0.168 (sec) Exiting... ca3co2o6.nnkp written. but I had amn,mmn,nnkp file already. It doesn't wannierize like example5 diamond.wout file Starting a new Wannier90 calculation ... ------------------------------------------------ Time to get kmesh 0.160 (sec) Reading overlaps from diamond.mmn : Created on 13Feb2008 at 21:46: 8 Reading projections from diamond.amn : Created on 13Feb2008 at 21:46: 4 Time to read overlaps 0.017 (sec) Writing checkpoint file diamond.chk... done ........ All done: wannier90 exiting ---------------------------------------------------- IS there something wrong ? Thanks a lot Bing-Hong Chen,National Taiwan University,Taiwan From jry20 at cam.ac.uk Thu Feb 14 18:33:40 2008 From: jry20 at cam.ac.uk (Jonathan Yates) Date: Thu, 14 Feb 2008 17:33:40 +0000 (GMT) Subject: [Wannier] hi, I have a error message about the last process ./wannier90.x ? In-Reply-To: <20080215011123.ra0uslydc0kws8g4@wmail1.cc.ntu.edu.tw> References: <20080215011123.ra0uslydc0kws8g4@wmail1.cc.ntu.edu.tw> Message-ID: On Fri, 15 Feb 2008, r95222066 at ntu.edu.tw wrote: > Dear all, > The calculation has a error message for ./wannier90.x step. > Here is my .werr message > ---------------------------------------------- > Wannier90: Execution started on 15Feb2008 at 00:55:14 > Exiting....... > param_read: mismatch in ca3co2o6.eig > ---------------------------------------------- Bing-Hong, This means wannier90 has found the number of eigenvalues (or kpoints) in the file ca3co2o6.eig to be different to the number of states you specified in the *.win file (if you are disentangling then this is given by num_bands, otherwise num_wann). If you do tail -1 ca3co2o6.eig you will see something like 4 64 11.592490903078 The 1st number is the number of bands, the second the number of kpoints. I suspect you have just mis-counted up the number of bands in your calculation. remember that some Ca pseudopotentials include the semi-core 3s and 3p - in which case you might want to investigate the wannier90 keyword exclude_bands, which will allow you to remove these states from the wannier process. Jonathan [I'll make that error message more informative for the next release!] -- 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