> > (2) How can I use vacuum in three directions using the structeditor?
assuming you loaded your struct to variable s, you may do the following:
s.a=s.a*factor;
s.pos=s.pos/factor;
showstruct(s)
savestruct
where the factor a number bigger then 1, vacume layer should be
(factor-1)*s.a(1:3)
(1) I am trying to make a replacement on interstitial sites of a given crystal
system. But, it looks like the atomic ID in xcrysden doesn't represent the
atomic index (ind)
in the readme.txt of the structeditor. If I am right then, is there any package
that can be used for that purpose?
Think
Your description cannot be true.
You must have done some cycles before, otherwise ETEST and CTEST would
not have been printed.
I suggest you start over in a new directory and try it again.
Am 26.11.2014 21:52, schrieb Mohammed Abujafar:
Dear Wien2k users,
I have done the compilation of WIEN2k_1
Dear Wien2k users,I have done the compilation of WIEN2k_14 on Mac without
errors.I have run ScN in ZB structure without errors.When it comes to ScN in
RS structure and in CsCl structure the program run one iteration and in the
second iteration it stops and segmentation fault error appear. Do y
Dear Developers and Users;
I have some problems and I need your help.
(1) I am trying to make a replacement on interstitial sites of a given crystal
system. But, it looks like the atomic ID in xcrysden doesn't represent the
atomic index (ind) in the readme.txt of the structeditor. If I am right t
Thank you for these links - I missed them in the search through the
mailing list.
The program kram with option 1 works fine, upon editing *.inkram for
plasma frequencies read from *.outputjoint (not *.joint) generated by
program joint with switch 6, then re-running joint with switch 4 and
kra
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