[Wien] lapwdm error in runsp_c_lapw -so -orb

[Peter Blaha]

Please note, we do not recommend to use   -orbdu .

Did you run   initso_lapw  (with spin-polarization !!) and
accepted eventually the newly generated struct file ???

SO + spin-plo. may lower symmetry.

(The "ipass" message indicates to me that you still have very high symmetry)

Am 02.11.2013 02:48, schrieb 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------