Closed blueway39 closed 12 years ago
lapw2 crushes because it cannot read your *.qdmft file, and that happens because actually you do not write it. You need to add few more lines at the end of the script, see http://ipht.cea.fr/triqs/doc/user_manual/wien2k/selfcons.html for details on how to do fully self-consistent calculations
Thank you for your advice.
It works good with adding line in script.
How long does it take the 'run -qdmft' calculation?
It is running over 350 iterations ( wien2k's cycle ) using above script in SrVO3.
And, just using ' run -qdmft -i N ' is good choice ?? (Is it reliable results?)
Welcome to the world of numerics! You are using a stochastic Solver for the solution of the AIM, so this will almost never stop automatically, stochastic fluctuations on the total energy will be larger than the 0.1 mRyd criterion of Wien2k. So you have to decide yourself, if your calculations are converged. You have to check, if the self-energy does not change from one loop to the next, also the other properties like chemical potential, impurity charge, and so on. We cannot give you a criterion that is universally valid. You have to decide yourself. Just to give you a hint, 350 iterations is too much. Normally, less then 100 are enough. But again, depends on the system, the parameters, and what you want to do.
Oh, I should handle the iteration.
By the way, the material that I want to test the LDA+DMFT has two transition metals, and I read a line on web like below.
" In case of non-equivalent atoms, the correlation energy has to be calculated for all of them separately (FOR EXPERTS ONLY). "
Is there any document or tutorial to learn this case?
Dear all.
Using the wien2triqs, I want to reproduce some results of SrVO3 as in paper - PRB 80, 085101(2009)
Python script for CTQMC solver is described in web site(http://ipht.cea.fr/triqs/doc/user_manual/wien2k/advanced.html)- 'A more advanced example', and I used that script for my dmft calculation. (named 'SrVO3.py')
Also, I referred 'SrVO3.indmftpr' file appeared at 'Introduction to dmftproj'.
All are same as the manual & web site, but I got an error message during 'run -qdmft' and calculation was stop.
(bottom part)
I found out that SrVO3.qdmft is empty.
SrVO3.py is uploaded on web( https://github.com/blueway39/all/issues/1 )
I think there is problem in python script.
Please, give me an any advice.