[Wien] testerror: Error in Parallel LAPW2 (hao)

[Stefaan Cottenier]

For sure your case.in1 is not valid (these two very close energies for
the s- and d-LO's and APW+lo must lead to trouble). This 'manual'
procedure of selecting the linearization energies is most often not
needed, and is described in my notes for didactical reasons mainly (to
make you familiar with the meaning of the linearization energies). Use
the default case.in1 (which seems to work, according to your
description), and possibly use the -in1new switch (section 6.1.4 of my
notes). The latter should give you the same values which you should find
by the manual procedure.

Stefaan

> Dear Dr. P.Blaha:
>
> Thank you for reply. I still have some problems.
>
> The scf did not complete even one iteration. I think there were some
> errors in case.in1. but I just followed files about LAPW by Dr.
> S.Cottenier. first I run scf by default parameters, then run DOS and
> according to that, I changed parameters in case.in1. for overall
> energy, I used the middle of valence region. For special energy, I
> used the main weight of the occupied part of each partial band with a
> step 0.001. For LO, I used the mean value of bottom and top with
> 0.010. With LAPW basis for all. Apparently in DOS the zero point is
> Fermi energy, and I took this into account when calculating special
> energy. Is all right?
>
> Here with some part of helpup_1031:
>
> K-POINT: 0.0000 0.0000 0.0000 1401 91 1
>
> BAND# 1 E= -1.23270 WEIGHT= 0.0010000
>
> L= 0 0.00000 0.000 0.000 0.000 0.000 0.000
>
> L= 1 0.00595 0.006 0.000 0.000 0.000 0.000
>
> L= 2 48.62869 ********** 39650.872********************-40667.553
>
> D-EG: 0.00000 0.000 0.000 0.000 0.000 0.000
>
> D-T2G: 48.62869 ********** 39650.872********************-40667.553
>
> L= 3 0.00037 0.000 0.000 0.000 0.000 0.000
>
> L= 4 0.00025 0.000 0.000 0.000 0.000 0.000
>
> L= 5 0.00047 0.000 0.000 0.000 0.000 0.000
>
> L= 6 0.00002 0.000 0.000 0.000 0.000 0.000
>
> BAND# 2 E= -1.23270 WEIGHT= 0.0010000
>
> L= 0 0.00000 0.000 0.000 0.000 0.000 0.000
>
> L= 1 0.00595 0.006 0.000 0.000 0.000 0.000
>
> L= 2 48.62869 ********** 39650.872********************-40667.553
>
> D-EG: 0.00000 0.000 0.000 0.000 0.000 0.000
>
> D-T2G: 48.62869 ********** 39650.872********************-40667.553
>
> L= 3 0.00037 0.000 0.000 0.000 0.000 0.000
>
> L= 4 0.00025 0.000 0.000 0.000 0.000 0.000
>
> L= 5 0.00047 0.000 0.000 0.000 0.000 0.000
>
> L= 6 0.00002 0.000 0.000 0.000 0.000 0.000
>
> And case.in1
>
> WFFIL (WFPRI, SUPWF)
>
> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
> 0.25 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>
> 2 0.38 0.001 CONT 0
>
> 2 0.30 0.010 CONT 0
>
> 0 0.05 0.001 CONT 0
>
> 1 0.30 0.001 CONT 0
>
> 0.25 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>
> 2 0.43 0.001 CONT 0
>
> 2 0.30 0.010 CONT 0
>
> 0 0.09 0.001 CONT 0
>
> 1 0.34 0.001 CONT 0
>
> 0.25 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>
> 0 0.16 0.001 CONT 0
>
> 0 0.30 0.010 CONT 0
>
> 1 0.38 0.001 CONT 0
>
> K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
>
> Thank you very much.
>
> hao
>
>------------------------------------------------------------------------
>
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