[Wien] QTL-B Errors with BaFe2P2 and LaFePO
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Dec 2 10:24:13 CET 2013
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
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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:
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