[Wien] LAPW2 stops

[Peter Blaha]

Hi,

Your dayfile is most uncommon.

You have
lapw1 -up
lapw2
lapw1 -dn
lapw2 -up

??? Was this a run_lapw   or runsp_lapw ??

I think you mix spin-polarized and non-polarized calculations in a single
directory!!
Please setup a new "case" for the paramagnetic phase and a different one
for a spin polarized one. Even for different magnetic structures I would
use separate directories.


> I am doing spin-polarized calculation for LaMnO3 in a paramagnetic phase.
> During the scf-cycle LAPW2 stops but I can not find any error statement
> except in
> lapw2.error file
> Error in LAPW2
> and in LaMnO3.dayfile
>     start       (Wed Oct 29 17:53:28 CET 2003) with lapw0 (20/20 to go)
> >   lapw0       (17:53:28) 58.180u 0.280s 4:02.57 24.1% 0+0k 0+0io
> 186pf+0w
> >   lapw1  -up          (17:57:31)
> >   lapw2       (22:44:09) 9.900u 0.040s 0:42.32 23.4%  0+0k 0+0io
> 161pf+0w
>
> >   stop error
> >   lapw1  -dn          (00:52:02) 6731.310u 15.300s 5:43:20.25 32.7%
> 0+0k 0+0io 31
> 2pf+0w
> >   lapw2 -up   (06:35:23) 942.180u 5.780s 53:35.05 29.4%       0+0k 0+0io
> 249pf+0w
>
> >   stop error
>
>
> I look as suggested in Faq *.scf1 file and found that E-top for 3d orbital
> of Mn remaines  E(TOP)=-200.000,
>  E( 2)=    0.3000   E(BOTTOM)=    0.110   E(TOP)= -200.000
>
> and also  for La
>   E( 2)=    0.4100   E(BOTTOM)=    0.410   E(TOP)= -200.000
> Then  I have decreased a mixing
> factor from
> 0.4 to
> 0.1, and then to 0.01 but nothing improved. However I did not get any
> warning during lapw1 calculations.
>
> I would like to know which files can give me the information about the
> problem I have.
>
> Thank you in advance, Natalia Perkins
>
>
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>


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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