Glad my guess worked. Considering the size of your cell, 1000 is a very large number of k-points particularly if it is an insulator.
On Fri, Sep 13, 2013 at 10:54 AM, Fabiana Da Pieve <[email protected]> wrote: > Dear Professor Marks > > you are totally right , now it seems to work. > > (sorry, I forgot to say that obviously I also tried different Rkmax > values....5.5,5.0,4.5,6.0, with Gmax always 24 , number of kpoints I > tried: 1000, 1200, 1600, 2000)... > I tried everything ... > > Thank you very much ! > Fabiana > > VUB, Brussels > > > > > > > > > > > 2013/9/13, Laurence Marks <[email protected]>: >> The most obvious thing to start is that the angles should be 90.0 >> exactly, and the translations at the bottom should be 0.00000000 (do x >> patchsymm). Without this there could be problems. >> >> Beyond that I don't see anything obvious. You have not said what RKMAX >> etc you are using, so I don't think we can suggest much more. >> >> N.B., I noticed that xx does not have a BVS for N-H. If someone would >> like to do the mini project of adding it that would be useful to >> others. >> >> On Fri, Sep 13, 2013 at 9:37 AM, Fabiana Da Pieve >> <[email protected]> wrote: >>> Dear Wien2k developers and users >>> >>> now you will kill me because on this question there are already many >>> things in the mailing list. >>> I have tried everything possible for this compound (structure file >>> below) and I yet I did not succeed to make the scf run properly. >>> >>> I get the error: >>> Error in LAPW1 >>> 'SELECT' - no energy limits found for L= 0 >>> 'SELECT' - E-bottom -200.00000 E-top -5.68200 >>> >>> I have tried to: reduce Rmt, change the number of k points, change the >>> mixing factor, change the energy parameters ....everything that was >>> suggested in the mailing list and other things that I found on the >>> userguide. But there is no way ! I failed. >>> >>> The strange thing is that I am running many other similar compounds, >>> and I never had any problems (really, they are very similar >>> compounds). >>> >>> All suggestions are very much appreciated >>> >>> Thank you very much for your attention >>> Fabiana >>> >>> >>> >>> Wien97 struct file generated by XCrySDen program >>> P 20 >>> NREL >>> 14.886988 13.751427 23.899435 90.000001 90.000001 90.000001 >>> ATOM -1: X=0.46745645 Y=0.13407779 Z=0.72177357 >>> MULT= 4 ISPLIT= 8 >>> -1: X=0.96745645 Y=0.36592221 Z=0.27822643 >>> -1: X=0.53254355 Y=0.63407779 Z=0.77822643 >>> -1: X=0.03254355 Y=0.86592221 Z=0.22177357 >>> O NPT= 781 R0=.000100000 RMT= 1.20000 Z: 8.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -2: X=0.82401610 Y=0.34963726 Z=0.99052607 >>> MULT= 4 ISPLIT= 8 >>> -2: X=0.32401610 Y=0.15036274 Z=0.00947393 >>> -2: X=0.17598390 Y=0.84963726 Z=0.50947393 >>> -2: X=0.67598390 Y=0.65036274 Z=0.49052607 >>> O NPT= 781 R0=.000100000 RMT= 1.20000 Z: 8.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -3: X=0.65523123 Y=0.98268849 Z=0.83813124 >>> MULT= 4 ISPLIT= 8 >>> -3: X=0.15523123 Y=0.51731151 Z=0.16186876 >>> -3: X=0.34476877 Y=0.48268849 Z=0.66186876 >>> -3: X=0.84476877 Y=0.01731151 Z=0.33813124 >>> N NPT= 781 R0=.000100000 RMT= 1.20000 Z: 7.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -4: X=0.63997780 Y=0.28559270 Z=0.84768142 >>> MULT= 4 ISPLIT= 8 >>> -4: X=0.13997780 Y=0.21440730 Z=0.15231858 >>> -4: X=0.36002220 Y=0.78559270 Z=0.65231858 >>> -4: X=0.86002220 Y=0.71440730 Z=0.34768142 >>> N NPT= 781 R0=.000100000 RMT= 1.20000 Z: 7.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -5: X=0.57914808 Y=0.13124269 Z=0.79711804 >>> MULT= 4 ISPLIT= 8 >>> -5: X=0.07914808 Y=0.36875731 Z=0.20288196 >>> -5: X=0.42085192 Y=0.63124269 Z=0.70288196 >>> -5: X=0.92085192 Y=0.86875731 Z=0.29711804 >>> C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -6: X=0.75040671 Y=0.23930188 Z=0.92730470 >>> MULT= 4 ISPLIT= 8 >>> -6: X=0.25040671 Y=0.26069812 Z=0.07269530 >>> -6: X=0.24959329 Y=0.73930188 Z=0.57269530 >>> -6: X=0.74959329 Y=0.76069812 Z=0.42730470 >>> C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -7: X=0.77021191 Y=0.02688117 Z=0.92345027 >>> MULT= 4 ISPLIT= 8 >>> -7: X=0.27021191 Y=0.47311883 Z=0.07654973 >>> -7: X=0.22978809 Y=0.52688117 Z=0.57654973 >>> -7: X=0.72978809 Y=0.97311883 Z=0.42345027 >>> C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -8: X=0.71430005 Y=0.93775232 Z=0.02930031 >>> MULT= 4 ISPLIT= 8 >>> -8: X=0.21430005 Y=0.56224768 Z=0.97069969 >>> -8: X=0.28569995 Y=0.43775232 Z=0.47069969 >>> -8: X=0.78569995 Y=0.06224768 Z=0.52930031 >>> C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -9: X=0.95793250 Y=0.97413828 Z=0.89641001 >>> MULT= 4 ISPLIT= 8 >>> -9: X=0.45793250 Y=0.52586172 Z=0.10358999 >>> -9: X=0.04206750 Y=0.47413828 Z=0.60358999 >>> -9: X=0.54206750 Y=0.02586172 Z=0.39641001 >>> C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -10: X=0.03192155 Y=0.07444843 Z=0.79918915 >>> MULT= 4 ISPLIT= 8 >>> -10: X=0.53192155 Y=0.42555157 Z=0.20081085 >>> -10: X=0.96807845 Y=0.57444843 Z=0.70081085 >>> -10: X=0.46807845 Y=0.92555157 Z=0.29918915 >>> C NPT= 781 R0=.000100000 RMT= 1.00000 Z: 6.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -11: X=0.61896475 Y=0.85176076 Z=0.81716194 >>> MULT= 4 ISPLIT= 8 >>> -11: X=0.11896475 Y=0.64823924 Z=0.18283806 >>> -11: X=0.38103525 Y=0.35176076 Z=0.68283806 >>> -11: X=0.88103525 Y=0.14823924 Z=0.31716194 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -12: X=0.60143899 Y=0.41707987 Z=0.82764678 >>> MULT= 4 ISPLIT= 8 >>> -12: X=0.10143899 Y=0.08292013 Z=0.17235322 >>> -12: X=0.39856101 Y=0.91707987 Z=0.67235322 >>> -12: X=0.89856101 Y=0.58292013 Z=0.32764678 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -13: X=0.73301299 Y=0.78422625 Z=0.02481061 >>> MULT= 4 ISPLIT= 8 >>> -13: X=0.23301299 Y=0.71577375 Z=0.97518939 >>> -13: X=0.26698701 Y=0.28422625 Z=0.47518939 >>> -13: X=0.76698701 Y=0.21577375 Z=0.52481061 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -14: X=0.79548507 Y=0.99301533 Z=0.09532169 >>> MULT= 4 ISPLIT= 8 >>> -14: X=0.29548507 Y=0.50698467 Z=0.90467831 >>> -14: X=0.20451493 Y=0.49301533 Z=0.40467831 >>> -14: X=0.70451493 Y=0.00698467 Z=0.59532169 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -15: X=0.57671445 Y=0.96874135 Z=0.04565211 >>> MULT= 4 ISPLIT= 8 >>> -15: X=0.07671445 Y=0.53125865 Z=0.95434789 >>> -15: X=0.42328555 Y=0.46874135 Z=0.45434789 >>> -15: X=0.92328555 Y=0.03125865 Z=0.54565211 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -16: X=0.03787061 Y=0.00419184 Z=0.96831217 >>> MULT= 4 ISPLIT= 8 >>> -16: X=0.53787061 Y=0.49580816 Z=0.03168783 >>> -16: X=0.96212939 Y=0.50419184 Z=0.53168783 >>> -16: X=0.46212939 Y=0.99580816 Z=0.46831217 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -17: X=0.95995276 Y=0.82038062 Z=0.88427371 >>> MULT= 4 ISPLIT= 8 >>> -17: X=0.45995276 Y=0.67961938 Z=0.11572629 >>> -17: X=0.04004724 Y=0.32038062 Z=0.61572629 >>> -17: X=0.54004724 Y=0.17961938 Z=0.38427371 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -18: X=0.16563215 Y=0.02774050 Z=0.78295823 >>> MULT= 4 ISPLIT= 8 >>> -18: X=0.66563215 Y=0.47225950 Z=0.21704177 >>> -18: X=0.83436785 Y=0.52774050 Z=0.71704177 >>> -18: X=0.33436785 Y=0.97225950 Z=0.28295823 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -19: X=0.03679041 Y=0.22760872 Z=0.81291434 >>> MULT= 4 ISPLIT= 8 >>> -19: X=0.53679041 Y=0.27239128 Z=0.18708566 >>> -19: X=0.96320959 Y=0.72760872 Z=0.68708566 >>> -19: X=0.46320959 Y=0.77239128 Z=0.31291434 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> ATOM -20: X=0.95318075 Y=0.04798451 Z=0.72624223 >>> MULT= 4 ISPLIT= 8 >>> -20: X=0.45318075 Y=0.45201549 Z=0.27375777 >>> -20: X=0.04681925 Y=0.54798451 Z=0.77375777 >>> -20: X=0.54681925 Y=0.95201549 Z=0.22624223 >>> H NPT= 781 R0=.000100000 RMT= 0.60000 Z: 1.0 >>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 >>> 0.0000000 1.0000000 0.0000000 >>> 0.0000000 0.0000000 1.0000000 >>> 4 NUMBER OF SYMMETRY OPERATIONS >>> 1 0 0 0.00000000 >>> 0 1 0 0.00000000 >>> 0 0 1 0.00000000 >>> 1 >>> -1 0 0 0.50000000 >>> 0-1 0 0.00000002 >>> 0 0 1 0.50000000 >>> 2 >>> -1 0 0 0.00000000 >>> 0 1 0 0.50000000 >>> 0 0-1 0.50000002 >>> 3 >>> 1 0 0 0.50000000 >>> 0-1 0 0.50000004 >>> 0 0-1 0.00000003 >>> 4 >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/[email protected]/index.html >> >> >> >> -- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu 1-847-491-3996 >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
