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IIT Kharagpur
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Fewer faster cores are better than more slower ones.
Unless the new AMD processors are very different from previous ones (I
don't know these 12 core cpus), I'd go for Intel Xeons (6 cores).
More important than the number of cores is the memory. Try to get
sufficient RAM (eg. 48 GB)
And: you
Dear Gerhard,
I would also like to bring to your notice on the ABBRUCH: DIE EFG-MATRIX
IST DIE NULLMATRIX
I was running a spin polarized case with Fd-3m space group. The
Command line was runsp_lapw -cc 0.01 -in1ef -i 90 -p
I used the w2web in initializing for spin orbit coupling. I went
SO may change the symmetry and then introduce an LM list with L=2 (which
produces EFGs).
(It could even change the number of atoms,.)
If you had inversion symmetry (no L=2 LM in case.in2), initso
will produce a case.in2c with L=2 in the list, but it does NOT touch case.in2
(which therefore
IR spectra can be calculated when you do phonons.
Seewww.wien2k.at/reg_user/unsupported
We are working on NMR chemical shifts, but it is not yet finished.
Am 30.10.2010 12:55, schrieb Ahmad Ranjbar:
Dear WIEN2K user,
I am wondering if any body answer my question:
Is it possible to
This almost always means that the user (you) has set the IDFT problem
up incorrectly -- GIGO.
Have you read the optimization notes at
http://www.wien2k.at/reg_user/textbooks/ ? Do you have almost touching
spheres, bad RKMAX, k-points etc?
On Tue, Nov 2, 2010 at 1:53 AM, Saeed Bahramy bahramy at
Thanks for your comments.
As for your questions:
1. Yes, I've read the UG as well as the optimization notes!
2. In my calculations, the muffin tins are all well separated and
there is enough space between them for the sake of atomic relaxation.
3. I've tried different RKMAX values: 7~10
4. BZ
So the problem must be somewhere else!
Yes. But the problem is that with the info you have supplied, nobody can help
you
(except giving general tips against the most common errors).
What is grep :FGL001 *mini
grep :POS001 *mini
grep :ENE*mini
What is it
As an addendum, there is a way of getting approximate values (good
approximations in many cases) of some of the vibrations (ones allowed
by the symmetry) from a well-converged minimization using x
eigenhess. This is not well documented in the UG, read the top of
case.outputeig after x eigenhess.
Ok. From this you can clearly see that E-tot and FGL does not fit together.
Smaller forces give less negative E-tot. (At least if forces on other atoms
do not destroy this simple logic) and since PORT minimizes E-tot, it finishes,
although it has non-zero forces.
:FGL001: 1.ATOM 0.0
What you sent definitively indicates that the optimization is working
right -- your energies and forces are inconsistent and in 99% of
cases this is user error. As Peter says in his email, something is
almost certainly wrong somewhere in your setup but without more
information nobody can help you.
Te, R0 is too small.
2010/11/2 Saeed Bahramy bahramy at riken.jp:
Ok. From this you can clearly see that E-tot and FGL does not fit together.
Smaller forces give less negative E-tot. (At least if forces on other atoms
do not destroy this simple logic) and since PORT minimizes E-tot, it
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