running the mcsqs

Alloy Theoretic Automated Toolkit (ATAT)
1

Hi every body,
I have worked with ABINIT. To run the program, I used, for example, tbase.in, tbase_x.files and run the program with the following command: abinit < tbase_x.files >& log &. tbase_x.files lists input, output and pseudo potentials.
Now, for mcsqs program what do I do? please give me a detailed answer because the resources at ATAT couldn’t help me.
Best wishes
Y. Asadi

2

You need to install (and run) the interface to abinit:

  1. pushd atat/glue/abinit
    make install
    You only need to do this once.
  2. popd # go back to where you were
  3. create a abinit.wrap file. Use atat/example/abinit.wrap as an example
  4. runstruct_abinit
  5. edit the config file ~/.ezabinit.rc to reflect your installation of abinit
  6. cp bestsqs.out str.out
  7. runstruct_abinit
    for more help do runstruct_abinit -h
3

Hi, thank you for your reply,
At first, I have created a work directory as yaser and then I put some files such as abinit.wrap, 29cu.11.hgh, 79au.11.hgh, struc.in and finally, I go to terminal and write:
-cd /yaser
-runstruc_abinit abinit.wrap
When I run the command I have the following note:
str.out or str_hint.out doesn’t exist
NOTE: run struct_abinit needs to be run within the subdirectory containing a structure.
What do they mean and what do I do?
Best wishes.
Y. Asadi

the content of abinit.wrap

optcell 1
kptopt 1
ionmov 3
toldfe 1e-7
tolmxf 1e-6
nstep 20
ntime 20
ecut 8.0
ecutsm 0.5
kppra 1000
subatom 79au.11.hgh
subatom 29cu.11.hgh

================================
the content of struc.in

3.8 3.8 3.8 90 90 90
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0 0 0 Cu,Au

4

Rename
struc.in
to
str.out