[Wien] Convergence problem in the calculation of atoms

[Laurence Marks]

First, don't shift the origin, use (0,0,0) for a single atom. (It won't
change things much.)

Second, I suggest TEMPS, it will tend to converge faster. (Use 0, i.e. STP
for the temperature).

Third, you may have to adjust the default linearization energies as these
are often not good for single atoms.

Fourth...try 18.2 as the mixer handles single atoms better than the old one
(for various reasons).

On Mon, Jul 23, 2018 at 10:58 AM, Abhilash Patra <abhilashpatra at niser.ac.in>
wrote:

> Dear Wien2k users,
> I want to calculate the energy of atoms using Wien2k_17.1. We place an
> atom e.g. C in the box size of 25 Bohr and follow all the default
> convergence criteria for the calculation. We are trying to calculate both
> spin-polarized and unpolarized cases taking only one kpoint (1 1 1). In the
> spin-polarised calculation, we are facing the energy convergence problem
> i.e. ETEST is fluctuating even after 40 cycles. And in the spin-unpolarized
> case, we are facing QTL-B Error after some cycles. We would like to request
> to give some suggestion to solve the above problem. Thank you in advance.
>
> Sincerely,
> Abhilash Patra
> Research Scholar
> School of Physical Sciences
> NISER,BBSR
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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