Dear Carmen,
I don't understand what you mean when you say that it doesn't set
WIEN2k. Are you able to successfully compile or is your problem in the
compile stage? If you are having trouble in the compile stage, may I
recommend the following website for details:
Still the analysis is not complete:
In your job you requested 4 slots.
In your job.error I can see 3 attempts to connect to remote hosts
(r105-n15,r108-n84 and r103-n2), but not 4.
Furthermore I see 2 times: lapw0 END ???
how does the corresponding .machines file look ?
When you request 4-8
Hi shamik,
Your structure file is wrong because no of symmetry operation is zero. You
have to do init_lapw properly. If not works,?i will send you the structure file.
swati
--- On Wed, 21/4/10, shamik chakrabarti shamikphy at gmail.com wrote:
From: shamik chakrabarti shamik...@gmail.com
Hi Shamik, Swaty,
I met this problem some time ago. As it turned out, it's enough to run
'x symmetry' to add correct symmetry operations to case.struct file. You
don't need to perform full init operation for it.
Best regards,
Maxim Rakitin
Postgraduate student
South Ural State
/mmm.
Has anybody given it a thought or my logic is not at all considering?
Any suggestions
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Of course, an experienced user can play many tricks and shortcuts, but
your advise is incomplete.
x symmetry produces a file case.struct_st which contains the
updated symmetry operations.
Thus, without init_lapw you have to copy this file to case.struct,
otherwise the symmetry operations
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There is no physics involved in constraining the 1s wavefuction to zero at
an arbitrary radius RMT. It is anyway constrained to be zero at r=infinity
and only this is meaningful.
It seems pretty clear that the results are as they are, whether you like it or
not.
If you want to cheat the
A few comments, and perhaps a clarification on what Peter said.
Remember that while Wien2k is more accurate than most other DFT codes,
it still has approximations with the form of the exchange-correllation
potential and in how the core wavefunctions are calculated. Hacking by
applying unphysical
let me comment. I do not recommend to use the Lundin-Eriksson functional.
While the contact hyperfine field for 3d atoms is improved, we realized
that it violates important sum rule for the exchange-correlation hole,
which is imposed by the density functional theory. This brings several
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