Dear Dr. Matteo, The primitive cell has 26 atoms with 3 different types. The pos and resp_mat.in files are shown below:
5.6087 10.79 0.0 5.6087 -10.79 0.0 0.0 0.0 15.570873 0 0 0 1 0.5 0.5 0.5 -1 0.12286329 0.378190177 0.749934361 1 0.87713671 0.621809823 0.250065639 1 0.377137388 0.121809201 0.249932658 -1 0.622862612 0.878190799 0.750067342 -1 0.373618754 0.623612138 0.11586798 0 0.126381501 0.876388862 0.615868582 0 0.626381246 0.376387862 0.88413202 0 0.873618499 0.123611138 0.384131418 0 0.241839036 0.756304999 0.223613779 0 0.258160617 0.74369391 0.723611944 0 0.758160964 0.243695001 0.776386221 0 0.741839383 0.25630609 0.276388056 0 -0.000998332 1.000227439 0.243205274 0 0.500997862 0.499772508 0.743208489 0 1.000998332 -0.000227439 0.756794726 0 0.499002138 0.500227492 0.256791511 0 0.381099639 0.150692971 0.006796703 0 0.118898786 0.349304325 0.506798051 0 0.149581603 0.378555571 0.991989919 0 0.350419534 0.121445697 0.491991443 0 0.618900361 0.849307029 0.993205297 0 0.881101214 0.650695675 0.493203949 0 0.850418397 0.621444429 0.008012081 0 0.649580466 0.878554303 0.508010557 0 resp_mat.in : &input_mat ntyp = 3 na(1) = 6 na(2) = 4 na(3) = 16 nalfa = 5 magn=.true. filepos = 'pos' back = 'no' filednda = 'file_afm' n1 = 2 n2 = 2 n3 = 2 &end On Fri, Jul 27, 2012 at 3:02 PM, Matteo Cococcioni <matteo at umn.edu> wrote: > Dear Peng, > > can you provide info about your system? maybe it is larger than the > maximum size allowed by r.x? > > Matteo > > On Fri, Jul 27, 2012 at 12:41 PM, Peng Chen <pchen at ion.chem.utk.edu> > wrote: > > Dear All, > > > > There are some errors when I run r.x to calculate the U. I used > Espresso-5.0 > > and follow the steps in LSDA+U example. I am not sure what could be > wrong. > > And if you need other input/output, please let me know. > > > > Image PC Routine Line Source > > r.x 0822DACC Unknown Unknown Unknown > > r.x 0822C265 Unknown Unknown Unknown > > r.x 082071FA Unknown Unknown Unknown > > r.x 081DDFDA Unknown Unknown Unknown > > r.x 081FA33B Unknown Unknown Unknown > > r.x 081F9C5C Unknown Unknown Unknown > > r.x 0804E38F Unknown Unknown Unknown > > r.x 0804824A Unknown Unknown Unknown > > r.x 0823805D Unknown Unknown Unknown > > r.x 08048131 Unknown Unknown Unknown > > forrtl: severe (8): internal consistency check failure, file > > ./src/libfor/for_wseq_lis.c, line 635 > > Image PC Routine Line Source > > r.x 0822DACC Unknown Unknown Unknown > > r.x 0822C265 Unknown Unknown Unknown > > r.x 082071FA Unknown Unknown Unknown > > r.x 081DD664 Unknown Unknown Unknown > > r.x 081F9AF7 Unknown Unknown Unknown > > r.x 0804E38F Unknown Unknown Unknown > > r.x 0804824A Unknown Unknown Unknown > > r.x 0823805D Unknown Unknown Unknown > > r.x 08048131 Unknown Unknown Unknown > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PC Routine Line Source > > r.x 0804DAED Unknown Unknown Unknown > > r.x 0804824A Unknown Unknown Unknown > > r.x 0823805D Unknown Unknown Unknown > > r.x 08048131 Unknown Unknown Unknown > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PC Routine Line Source > > r.x 08253657 Unknown Unknown Unknown > > r.x 081F4087 Unknown Unknown Unknown > > r.x 081DCDB7 Unknown Unknown Unknown > > r.x 081DF354 Unknown Unknown Unknown > > r.x 081DD672 Unknown Unknown Unknown > > r.x 081DF5E8 Unknown Unknown Unknown > > Unknown FFFFE600 Unknown Unknown Unknown > > r.x 0804824A Unknown Unknown Unknown > > r.x 0823805D Unknown Unknown Unknown > > r.x 08048131 Unknown Unknown Unknown > > > > > > -- > > Best Regards. > > Peng > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Matteo Cococcioni > Department of Chemical Engineering and Materials Science, > University of Minnesota > 421 Washington Av. SE > Minneapolis, MN 55455 > Tel. +1 612 624 9056 Fax +1 612 626 7246 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Best Regards. Peng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120728/01f56e86/attachment.htm