QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on December 17, 2012, 08:17

Title: A question about how to use "Analysis from file"
Post by: fangyongxinxi on December 17, 2012, 08:17

Hello,
I have one question about how to use "analysis from file".
For example, a have input.py file, after optimization, there are two BulkConfigurations in the result.nc file (stru_1 is the unrelax structure, stru_2 is the relaxed structure.)
now I want to re-optimize the structure with a more accurate standard (for example, change the Max force to 0.01 eV/atom ) , and want to restore the old result ( I am confused about this part , I don't know where I should put the "Analysis from File" )

In the "script generator", there are:
1. Bulk
2. New calculator
3. Analysis from File
4. OptimizeGeometry

1, I want to know the squence of the four things, is 1-2-3-4, or 1-3-2-4, or 3-2-4, or 3-4 ?
2, In the "Analysis from file", I should restore the stru_1, or stru_2 ?

Thanks~

Title: Re: A question about how to use "Analysis from file"
Post by: Anders Blom on January 7, 2013, 17:54

You only need 3 and 4. It should quite naturally be the optimized structure which is the starting point for the re-optimization.

If you want more k-points for instance, you would need 2 also, i.e. 3-2-4.