Thanks for pointing me in the right direction. It was a typo. Now it is
working.
2015-04-14 15:54 GMT+02:00 Daniel Menendez :
> Thanks for pointing me in the right direction. It was a typo. Now it is
> working.
>
>
>
> 2015-04-13 18:31 GMT+02:00 Laurence Marks :
>
>> Y
Hi,
The SCF calculation stops at the mixing stage (mixer) after the first
iteration.
I tried to execute each program step by step
lapw0 lapw0.def
lapw1 lapw1.def
lapw2 lapw2.def
lcore lcore.def
x dstart -lcore
mixer mixer.def
and I get:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
The unit cell positions were generated correctly applying your suggestion.
When I execute "x symmetry" the output message says:
gamma not equal 90
alpha(3) .gt. 91.0; reset to 90.1
but the struct file has gamma=169.6. Should I bother about this message?
Thank you so much,
Hi,
I have a problem setting a monoclinic structure.
I am following the user's guide instructions,
so I've transformed the structure (attached as a CIF file) to B-centered
using SETSTRU:
Initial Setting: C12/m1 (12)
12
21.205 12.530 3.859 90 93.30 90
13
S 1 8j 0.9308700.8819000.1554
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