[Wien] QTL-B Errors with BaFe2P2 and LaFePO
backes at th.physik.uni-frankfurt.de
backes at th.physik.uni-frankfurt.de
Sat Dec 7 11:02:20 CET 2013
Thanks for the suggestion and sorry for my late reply. I did some testing
and had to reduce the sphere of Ba in 0.05 steps, otherwise it wouldn't
converge. The history:
Ba RMT: 2.6
QTL-B VALUE .EQ. 91.94070 in Band of energy 2.49025 ATOM= 1 L= 1
Ba RMT: 2.5
QTL-B VALUE .EQ. 80.66238 in Band of energy 2.49566 ATOM= 1 L= 1
Ba RMT: 2.45
QTL-B VALUE .EQ. 76.72307 in Band of energy 2.49840 ATOM= 1 L= 1
Ba RMT: 2.40
QTL-B VALUE .EQ. 70.09921 in Band of energy 2.46753 ATOM= 1 L= 1
Ba RMT: 2.35
QTL-B VALUE .EQ. 13.39159 in Band of energy 2.47040 ATOM= 1 L= 1
Ba RMT: 2.30
QTL-B VALUE .EQ. 11.55270 in Band of energy 2.47314 ATOM= 1 L= 1
Ba RMT: 2.25
QTL-B VALUE .EQ. 9.88892 in Band of energy 2.47584 ATOM= 1 L= 1
Ba RMT: 2.20
QTL-B VALUE .EQ. 8.89660 in Band of energy 2.46962 ATOM= 2 L= 2
Fe RMT: 2.20
QTL-B VALUE .EQ. 8.39376 in Band of energy 2.48031 ATOM= 1 L= 1
Most likely no ghostbands, but adjust Energy-parameters for this ATOM and L
I think it should be fine now, thanks. Is there a way to speed up the
step-wise reduction of the sphere radius? Maybe by reducing the mixing
parameter? Currently it's 0.2.
> a) Please, do NOT fiddle around with the sphere sizes (with one
> exeption, see below).
>
> b) use setrmt and use the recommended spheres, except for Ba. Reduce
> the Ba sphere to 2.2 or even 2.0.
>
> c) A message like that is NOT a problem (at least not in general).
> >> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000
>
> In particular for small spheres (P) it can easily happen and is intended
> as the mean value of (E-top+E-bottom)/2 might not be a good approximation.
>
> d) If I understand you correctly, your original problems were:
> >> QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM=
> 1 L= 1
>
> So they happened at a very high energy (thus are not important for the
> scf-cycle) for atom 1 (Ba) and l=1.
> So first check if you really want the DOS up to such high E-values
> (otherwise you may restrict EMAX in case.in1)??
> Then, the problem occurs with atom 1, l=1, so definitely you have to
> change something for atom 1, (and not for P, which is atom 3).
>
> Atom 1 is Ba, and by default it has quite a large RMT. I suppose this
> lead to these problems and therefore my recommendation to reduce the Ba
> sphere.
>
> If the problems persist after reduction of the Ba sphere, please report
> the E-parameters of Ba (case.scf1 and again the error message).
> Eventually, you have to set the second line of Ba, l=1 to a higher value
> since it is too close to the Ba-p "lo"-line in case.in1.
>
>
> On 12/02/2013 09:53 AM, backes at th.physik.uni-frankfurt.de wrote:
>> Dear Ladies and Gentlemen,
>>
>> I'm currently trying to perform a calculation with Wien2K v11 for the
>> two
>> systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
>> QTL-Values in both of them. The calculation converges fine, but as soon
>> as
>> I calculate partial charges (lapw2 -qtl), which I need for Projectors on
>> the Fe orbitals, these errors appear.
>>
>> I proceed in the following way (example for BaFe2P2):
>>
>> -set up the .struct file (see below)
>> -initialize Wien2K with default values by runnin init_lapw
>> -run_lapw -p -ec 0.00001 -cc 0.00001
>>
>> This converges without problems, but in the case.scf1 file I get:
>>
>>> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P
>>> :e__0003: OVERALL ENERGY PARAMETER IS 0.4526
>>> OVERALL BASIS SET ON ATOM IS LAPW
>>> :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000
>>
>> The upper energy limit is not found.
>>
>> -Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get:
>>
>>> QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1
>>> L= 1
>>> Check for ghostbands or EIGENVALUES BELOW XX messages
>>> Adjust your Energy-parameters for this ATOM and L (or use -in1new
>> switch), check RMTs !!!
>>> NBAND in QTL-file: 77
>>
>> or also this message, when I fiddle around with RMT radii (see below for
>> what I tried)
>>
>>
>>>
>>> QTL-B VALUE .EQ. ********** in Band of energy -1.61604 ATOM= 3 L=
>>> 0
>>> Check for ghostbands or EIGENVALUES BELOW XX messages
>>> Adjust your Energy-parameters for this ATOM and L (or use -in1new
>> switch), check RMTs !!!
>>> :WARN : QTL-B value eq.******* in Band of energy -1.61604 ATOM= 3 L=
>> 0 :WARN : You should change the E-parameter for this atom and L-value in
>> case.in1 (or try the -in1new switch)
>>
>>
>> What I tried so far:
>> -lowered the energy to separate core and valence states from -6.0 to
>> -9.0
>> -added LO's to the P atom in case.in1 (maybe I did this incorrectly)
>> -changed the APW+lo and LO energies in case.in1, like suggested in some
>> other threads (APW+lo being to close to the LO)
>> -Reduced the RMT of P from 2.0 to 1.5 in small steps
>>
>> This didn't resolve the problem and sometimes even didn't converge. Can
>> you suggest what I should try to get rid of these problems?
>> Thank you.
>>
>> best regards,
>> Steffen
>>
>> Here is my case.struct and case.in1 file:
>>
>> ---------------------------------------------------------------
>> case.struct:
>> blebleble
>> B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm
>> MODE OF CALC=RELA unit=bohr
>> 7.263162 7.263162 23.474178 90.000000 90.000000 90.000000
>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> MULT= 1 ISPLIT=-2
>> Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -2: X=0.00000000 Y=0.50000000 Z=0.75000000
>> MULT= 2 ISPLIT=-2
>> -2: X=0.50000000 Y=0.00000000 Z=0.75000000
>> Fe NPT= 781 R0=.000050000 RMT= 2.25 Z: 26.00000
>> LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
>> 0.7071068 0.7071068 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.65410000
>> MULT= 2 ISPLIT=-2
>> -3: X=0.00000000 Y=0.00000000 Z=0.34590000
>> P NPT= 781 R0=.000100000 RMT= 1.50 Z: 15.00000
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 16 NUMBER OF SYMMETRY OPERATIONS
>> ...<snip>.....
>> ---------------------------------------------------------------
>>
>> ---------------------------------------------------------------
>> case.in1:
>> WFFIL EF=.65262 (WFFIL, WFPRI, ENFIL, SUPWF)
>> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>> 2 0.30 0.000 CONT 1
>> 2 -6.21 0.001 STOP 1
>> 0 -2.17 0.002 CONT 1
>> 0 0.30 0.000 CONT 1
>> 1 -1.03 0.002 CONT 1
>> 1 0.30 0.000 CONT 1
>> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>> 0 0.30 0.000 CONT 1
>> 0 -6.27 0.001 STOP 1
>> 1 0.30 0.000 CONT 1
>> 1 -3.75 0.001 STOP 1
>> 2 0.30 0.005 CONT 1
>> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>> APW/LAPW)
>> 0 -0.73 0.002 CONT 1
>> 0 0.30 0.000 CONT 1
>> 1 0.30 0.000 CONT 1
>> K-VECTORS FROM UNIT:4 -12.0 2.5 64 red emin/emax/nband
>>
>> ---------------------------------------------------------------
>>
>>
>>
>>
>>
>>
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>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WWW:
> http://info.tuwien.ac.at/theochem/
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