[Wien] lapwdm error in runsp_c_lapw -so -orb

[Gavin Abo]

In the case.outputdmup file that I received from you, you have:

symm. operation            2  so-det=  0.000000000000000E+000

The "stop error" here is because it was caught by the following check 
statement in SRC_lapwdm/sym.f:

      if (abs(1.-abs(det(i))).gt.1d-2) then
       write(6,*)'symm. operation ',i,' so-det=',det(i)
      STOP
      end if

I don't know the reasoning behind the check that might give insight into 
a solution.  Maybe someone else more familiar with the so-det will comment.

On 11/1/2013 5:19 AM, inukai manabu wrote:
> Dear users,
>
> I have encountered an error, when I run a calculation with the following command:
> ---------------------------------
>   runsp_c_lapw -so -orb -i 1 -NI
> ---------------------------------
>   runsp_c_lapw -so -orbdu -i 1 -NI
> ---------------------------------
>
>
> >   stop error
>
> >   lapwdm -up  -so -c	(20:24:07) 0.013u 0.003s 0:00.01 100.0%	0+0k 0+32io 0pf+0w
> 293.138u 7.564s 1:32.55 324.8%	0+0k 0+18760io 0pf+0w
>    0.416628272698630        1583.85827165264        1584.10827166790
> >   lapw2 -c -up -so   	(20:22:35)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.416628272687763
> >   lapwso -up -c -orb 	(20:17:07) 489.129u 23.690s 5:27.07 156.7%	0+0k 0+3635432io 0pf+0w
> copy Cd6Yb.vectorup to Cd6Yb.vectordn
> 228.674u 12.790s 1:37.37 247.9%	0+0k 0+1364784io 0pf+0w
> >   lapw1  -c -up   	(20:15:25)  IPASS set to 1 in lopw.f
> >   lapw0 	(20:14:20) 64.412u 0.525s 1:05.15 99.6%	0+0k 0+29200io 0pf+0w
>
> I use WIEN2k ver. 12 on CentOS 6 x86_64.
>
> Best Regards,
> M. Inukai
>
>

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