Author Topic: From crystalmaker to VNL  (Read 8089 times)

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Offline Timbaktoo

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From crystalmaker to VNL
« on: July 30, 2009, 01:46 »
I have prepared some structures in the Crystalmaker that I want to use in VNL as the starting structure for two-probes calculations. But can't find how to convert that .cmdf file to python for using in VNL. If anyone has used crystalmaker and knows how to do this, please let me know.

Thankyou.

Offline zh

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Re: From crystalmaker to VNL
« Reply #1 on: July 30, 2009, 02:35 »
The "Bulk Builder" can help you to create the crystal structure.  Please try it.

Offline Anders Blom

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Re: From crystalmaker to VNL
« Reply #2 on: July 30, 2009, 07:32 »
Can you attach the file, then we can have a look? It should be quite easy to write a small script to convert it (provided it's a text file).

Offline Timbaktoo

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Re: From crystalmaker to VNL
« Reply #3 on: July 31, 2009, 01:34 »
I got it done. Thanks, Anders.

The other question I have is: After we have started the SCF calculations on VNL, and take the following steps:

1st, We stop the calculations in between(before it gets terminated normally itself)
2nd, Restore the check-point file
3rd, Do some properety-calculations(like transmission spectrum, DOS, etc.)
4th, Analyze from the results where to the calculations are leading.
5th, If good, can restore the .nc file to carry-on the SCF calculations from where we stopped in the 1st step.

Will this in anyway deviate the results????

This in order to ensure that we don't wait long enough for our calculations that might terminate abnormally/ or to analyze the effect of various initializing parameters in our structures.


Offline Anders Blom

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Re: From crystalmaker to VNL
« Reply #4 on: July 31, 2009, 09:07 »
Good that you solved the first part. Perhaps you could share the solution, others might benefit from it too.

About the second part, I interpret your question as:

"Will this procedure change the point to which the calculation converges? I.e., will it now converge to a different result than if it was left to run flat out all the way?"

In principle it will converge to a different point, since when you restore you lose the mixing history. However, if the convergence is stable, the difference should be negligible and just a matter of numerical accuracy. To improve the quality, you may in this case want to converge to a lower tolerance than the default (1e-5), just to be sure.

And, at the end of the day, to be really sure, you had better do a test to verify this, by simply letting it run, and then start over, interrupt it and restart, and compare the physical quantities (transmission etc).

I must however say that I don't really see how your approach would be useful... The calculations will never converge to anything wrong, unless it's a particular case of converging to zero charge (a common headache), but that usually happens within the first 5-6 iterations anyway. Otherwise, it's either a matter of converging or not converging, meaning running endless iterations. The latter is a problem, but the only way to discover it is to ... run the calculation until it converges. Or rather, inspect the convergence patterns (the dRho and dEtot values). If the scf loop is on a path to convergence, they will decrease steadily (usually after an initial period of wobbling and stabilizing slowly), or they will just stay at values like 1e+01 for a long time. But then you should just abort and retune the parameters.

Thus, I don't see any way by which you can inspect the results after, say, the 17th iteration, and judge their quality. I mean, what is the criterion by which you will say the results are "good"?

Offline Timbaktoo

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Re: From crystalmaker to VNL
« Reply #5 on: July 31, 2009, 10:06 »
Yeah, I meant to check the properties in the result browser after stopping the iterations at an intermediate stage.  I would do this for a standard system before trying it on my structure.

Offline Anders Blom

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Re: From crystalmaker to VNL
« Reply #6 on: July 31, 2009, 10:12 »
I still don't see what the criterion for judging whether the results are "good" or not would be... And I don't see how you could use the results obtained halfway through the SCF loop to judge whether it will converge or not.

Offline Timbaktoo

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Re: From crystalmaker to VNL
« Reply #7 on: July 31, 2009, 11:22 »
I haven't tried that but I think it's simple. After the 40th-50th iteration (as in my case), if I see the properties using .nc file if they are anywhere close to the result for a standard-solved problem then my parameters would be close to correct. Then a few changes I would do accordingly when I run my actual structure. I might be wrong in this approach and so you are experienced to tell me if I actually am!

Thanks.

Offline Anders Blom

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Re: From crystalmaker to VNL
« Reply #8 on: July 31, 2009, 11:30 »
Trouble with this approach is that it only works when you know the answer. There is nothing that says that another problem will be "almost converged" after 50 iterations, just because the standard problem is, even using the same iteration mixing parameters etc. Each problem is unique, and the non-linear scf loop can take you on a very wild and wobbly ride in configuration space.

What you could do, is if you see from dRho and dEtot that, while you haven't reached precisely the accuracy you have set (say, 1e-5), these values stabilize at 1e-4 but have trouble getting down that last decimal, then you are, indeed, anyway "close to convergence".

Offline Timbaktoo

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Re: From crystalmaker to VNL
« Reply #9 on: July 31, 2009, 20:13 »
That's a good idea. :)

Offline cherry

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Re: From crystalmaker to VNL
« Reply #10 on: August 5, 2009, 00:46 »
Could you give the details how to convert CrystalMaker file into ATK? Thanks a lot.

Offline Anders Blom

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Re: From crystalmaker to VNL
« Reply #11 on: August 5, 2009, 09:38 »
If someone could post a file made by this program, it shouldn't be too difficult to write a script that converts it.