Also, RKMAX of 4.5 is huge with a Rmin of 0.6. Please search back in the mailing list to a discussion on what RKMAX to use a month or so ago.
On Fri, Sep 13, 2013 at 11:00 AM, Laurence Marks <[email protected]> wrote: > 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 -- 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
