Type
and follow the instructions posted on the screen to configure this command.
To test this interface, change to a directory of your choice and type
(unless maps is running already in that same directory).
While MAPS automatically create files that describe the geometry of the structures
(calledn/str.out, where n is the structure name),
we need to provide a file containing all the other parameters needed by the first-principles
code. Type:
cp atat/glue/vasp/vasp.wrap . |
to copy an example of such file in the current directory.
For a description of these parameters, type:
Let's say you have a new structure in directory 0 (created by typing touch ready).
Type:
When the command has terminated, the directory 0 will contain a file energy
giving the energy of the structure. If error messages appear consult
Chapter 8.
If no error messages appear, you can proceed another level up in automation. Type
cd .. (to go back into the main directory) |
pollmach runstruct_vasp &
|
This script will automatically call the above command repeatedly.
To stop it cleanly, type:
(Disregard the warning message.)
If you only have access to one machine, this is as good as it gets, if you have more than
one machine, read the next section. If you want to use another code than VASP, read
section 3.3.
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM