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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