[Wien] SECLR4 - Error in lapw1

[srodriguez at physics.tamu.edu]

Dear Lyudmila and Professor Blaha

Thank you for your help and suggestions, now everything is working fine.
Just as a reference, besides making the changes you suggested I also
changed the case.in1 file as follows

WFFIL        (WFPRI, SUPWF)
  6.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -2.17      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1   -1.03      0.010 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -2.17      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1   -1.03      0.010 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -5.36      0.005 STOP 1
 2    0.30      0.010 CONT 1
 0    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 2   -1.82      0.000 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 2   -1.82      0.000 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.0   429   red   emin/emax/nband

Just one more question. Do you think it is safe to do the volume and
internal parameters minimization with a smaller RKMAX? Then with the
optimized structure increase RKMAX and do one final calculation. If this
is possible it would be great because the calculation will take much less
time.

Again thank you for help, I highly appreciate your responses.

Sergio Y. Rodriguez
Physics Department
Texas A&M University




>> I am trying Ba8Cu6Ge40. For this compound a SECLR4 - Error appears at
>> some stage in lapw1 when doing the minimization of internal parameters.
>> I have done a similar calculation for Ba8Al6Ge40 with the same
>> structure, and I did not face these problems.
>> Attached is the structure file if anyone wants to give a try.
>
> Dear Sergio,
>
> A little comment to your struct file (maybe this is absolutely not the
> reason
> of your problem): standard R0 for these elements are
> R0_Ba=0.00001,
> R0_Cu=0.00005,
> R0_Ge=0.00005,
> and not
> R0____=0.0001
>
> Best wishes
> Lyudmila Dobysheva
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