<p>Reducing the greed (what you called mixing parameter) is normally not appropriate.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote">On Dec 7, 2013 4:02 AM, "<a href="mailto:backes@th.physik.uni-frankfurt.de">backes@th.physik.uni-frankfurt.de</a>" <<a href="mailto:backes@th.physik.uni-frankfurt.de">backes@th.physik.uni-frankfurt.de</a>> wrote:<br type="attribution">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Thanks for the suggestion and sorry for my late reply. I did some testing<br>
and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't<br>
converge. The history:<br>
<br>
Ba RMT: 2.6<br>
QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM= 1 L= 1<br>
<br>
Ba RMT: 2.5<br>
QTL-B VALUE .EQ. 80.66238 in Band of energy 2.49566 ATOM= 1 L= 1<br>
<br>
Ba RMT: 2.45<br>
QTL-B VALUE .EQ. 76.72307 in Band of energy 2.49840 ATOM= 1 L= 1<br>
<br>
Ba RMT: 2.40<br>
QTL-B VALUE .EQ. 70.09921 in Band of energy 2.46753 ATOM= 1 L= 1<br>
<br>
Ba RMT: 2.35<br>
QTL-B VALUE .EQ. 13.39159 in Band of energy 2.47040 ATOM= 1 L= 1<br>
<br>
Ba RMT: 2.30<br>
QTL-B VALUE .EQ. 11.55270 in Band of energy 2.47314 ATOM= 1 L= 1<br>
<br>
Ba RMT: 2.25<br>
QTL-B VALUE .EQ. 9.88892 in Band of energy 2.47584 ATOM= 1 L= 1<br>
<br>
Ba RMT: 2.20<br>
QTL-B VALUE .EQ. 8.89660 in Band of energy 2.46962 ATOM= 2 L= 2<br>
<br>
Fe RMT: 2.20<br>
QTL-B VALUE .EQ. 8.39376 in Band of energy 2.48031 ATOM= 1 L= 1<br>
<br>
Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L<br>
<br>
I think it should be fine now, thanks. Is there a way to speed up the<br>
step-wise reduction of the sphere radius? Maybe by reducing the mixing<br>
parameter? Currently it's 0.2.<br>
<br>
<br>
<br>
> a) Please, do NOT fiddle around with the sphere sizes (with one<br>
> exeption, see below).<br>
><br>
> b) use setrmt and use the recommended spheres, except for Ba. Reduce<br>
> the Ba sphere to 2.2 or even 2.0.<br>
><br>
> c) A message like that is NOT a problem (at least not in general).<br>
> >> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000<br>
><br>
> In particular for small spheres (P) it can easily happen and is intended<br>
> as the mean value of (E-top+E-bottom)/2 might not be a good approximation.<br>
><br>
> d) If I understand you correctly, your original problems were:<br>
> >> QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM=<br>
> 1 L= 1<br>
><br>
> So they happened at a very high energy (thus are not important for the<br>
> scf-cycle) for atom 1 (Ba) and l=1.<br>
> So first check if you really want the DOS up to such high E-values<br>
> (otherwise you may restrict EMAX in case.in1)??<br>
> Then, the problem occurs with atom 1, l=1, so definitely you have to<br>
> change something for atom 1, (and not for P, which is atom 3).<br>
><br>
> Atom 1 is Ba, and by default it has quite a large RMT. I suppose this<br>
> lead to these problems and therefore my recommendation to reduce the Ba<br>
> sphere.<br>
><br>
> If the problems persist after reduction of the Ba sphere, please report<br>
> the E-parameters of Ba (case.scf1 and again the error message).<br>
> Eventually, you have to set the second line of Ba, l=1 to a higher value<br>
> since it is too close to the Ba-p "lo"-line in case.in1.<br>
><br>
><br>
> On 12/02/2013 09:53 AM, <a href="mailto:backes@th.physik.uni-frankfurt.de">backes@th.physik.uni-frankfurt.de</a> wrote:<br>
>> Dear Ladies and Gentlemen,<br>
>><br>
>> I'm currently trying to perform a calculation with Wien2K v11 for the<br>
>> two<br>
>> systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large<br>
>> QTL-Values in both of them. The calculation converges fine, but as soon<br>
>> as<br>
>> I calculate partial charges (lapw2 -qtl), which I need for Projectors on<br>
>> the Fe orbitals, these errors appear.<br>
>><br>
>> I proceed in the following way (example for BaFe2P2):<br>
>><br>
>> -set up the .struct file (see below)<br>
>> -initialize Wien2K with default values by runnin init_lapw<br>
>> -run_lapw -p -ec 0.00001 -cc 0.00001<br>
>><br>
>> This converges without problems, but in the case.scf1 file I get:<br>
>><br>
>>> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P<br>
>>> :e__0003: OVERALL ENERGY PARAMETER IS 0.4526<br>
>>> OVERALL BASIS SET ON ATOM IS LAPW<br>
>>> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000<br>
>><br>
>> The upper energy limit is not found.<br>
>><br>
>> -Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get:<br>
>><br>
>>> QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1<br>
>>> L= 1<br>
>>> Check for ghostbands or EIGENVALUES BELOW XX messages<br>
>>> Adjust your Energy-parameters for this ATOM and L (or use -in1new<br>
>> switch), check RMTs !!!<br>
>>> NBAND in QTL-file: 77<br>
>><br>
>> or also this message, when I fiddle around with RMT radii (see below for<br>
>> what I tried)<br>
>><br>
>><br>
>>><br>
>>> QTL-B VALUE .EQ. ********** in Band of energy -1.61604 ATOM= 3 L=<br>
>>> 0<br>
>>> Check for ghostbands or EIGENVALUES BELOW XX messages<br>
>>> Adjust your Energy-parameters for this ATOM and L (or use -in1new<br>
>> switch), check RMTs !!!<br>
>>> :WARN : QTL-B value eq.******* in Band of energy -1.61604 ATOM= 3 L=<br>
>> 0 :WARN : You should change the E-parameter for this atom and L-value in<br>
>> case.in1 (or try the -in1new switch)<br>
>><br>
>><br>
>> What I tried so far:<br>
>> -lowered the energy to separate core and valence states from -6.0 to<br>
>> -9.0<br>
>> -added LO's to the P atom in case.in1 (maybe I did this incorrectly)<br>
>> -changed the APW+lo and LO energies in case.in1, like suggested in some<br>
>> other threads (APW+lo being to close to the LO)<br>
>> -Reduced the RMT of P from 2.0 to 1.5 in small steps<br>
>><br>
>> This didn't resolve the problem and sometimes even didn't converge. Can<br>
>> you suggest what I should try to get rid of these problems?<br>
>> Thank you.<br>
>><br>
>> best regards,<br>
>> Steffen<br>
>><br>
>> Here is my case.struct and case.in1 file:<br>
>><br>
>> ---------------------------------------------------------------<br>
>> case.struct:<br>
>> blebleble<br>
>> B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm<br>
>> MODE OF CALC=RELA unit=bohr<br>
>> 7.263162 7.263162 23.474178 90.000000 90.000000 90.000000<br>
>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
>> MULT= 1 ISPLIT=-2<br>
>> Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000<br>
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
>> 0.0000000 1.0000000 0.0000000<br>
>> 0.0000000 0.0000000 1.0000000<br>
>> ATOM -2: X=0.00000000 Y=0.50000000 Z=0.75000000<br>
>> MULT= 2 ISPLIT=-2<br>
>> -2: X=0.50000000 Y=0.00000000 Z=0.75000000<br>
>> Fe NPT= 781 R0=.000050000 RMT= 2.25 Z: 26.00000<br>
>> LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000<br>
>> 0.7071068 0.7071068 0.0000000<br>
>> 0.0000000 0.0000000 1.0000000<br>
>> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.65410000<br>
>> MULT= 2 ISPLIT=-2<br>
>> -3: X=0.00000000 Y=0.00000000 Z=0.34590000<br>
>> P NPT= 781 R0=.000100000 RMT= 1.50 Z: 15.00000<br>
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
>> 0.0000000 1.0000000 0.0000000<br>
>> 0.0000000 0.0000000 1.0000000<br>
>> 16 NUMBER OF SYMMETRY OPERATIONS<br>
>> ...<snip>.....<br>
>> ---------------------------------------------------------------<br>
>><br>
>> ---------------------------------------------------------------<br>
>> case.in1:<br>
>> WFFIL EF=.65262 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
>> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<br>
>> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global<br>
>> APW/LAPW)<br>
>> 2 0.30 0.000 CONT 1<br>
>> 2 -6.21 0.001 STOP 1<br>
>> 0 -2.17 0.002 CONT 1<br>
>> 0 0.30 0.000 CONT 1<br>
>> 1 -1.03 0.002 CONT 1<br>
>> 1 0.30 0.000 CONT 1<br>
>> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global<br>
>> APW/LAPW)<br>
>> 0 0.30 0.000 CONT 1<br>
>> 0 -6.27 0.001 STOP 1<br>
>> 1 0.30 0.000 CONT 1<br>
>> 1 -3.75 0.001 STOP 1<br>
>> 2 0.30 0.005 CONT 1<br>
>> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global<br>
>> APW/LAPW)<br>
>> 0 -0.73 0.002 CONT 1<br>
>> 0 0.30 0.000 CONT 1<br>
>> 1 0.30 0.000 CONT 1<br>
>> K-VECTORS FROM UNIT:4 -12.0 2.5 64 red emin/emax/nband<br>
>><br>
>> ---------------------------------------------------------------<br>
>><br>
>><br>
>><br>
>><br>
>><br>
>><br>
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>><br>
><br>
> --<br>
><br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
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</blockquote></div>