[Wien] an error from lapw1 I cannot get rid of (whatever I do !)
Laurence Marks
L-marks at northwestern.edu
Fri Sep 13 18:01:47 CEST 2013
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
<L-marks at northwestern.edu> 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
> <fabiana.dapieve at gmail.com> 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 <L-marks at northwestern.edu>:
>>> 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
>>> <fabiana.dapieve at gmail.com> 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
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>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>> _______________________________________________
>> Wien mailing list
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>
>
>
> --
> 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
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