How could I generate the predstr.out and clusters.out files

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,

I am calculating a cubic (fcc) ternary alloy with the command mmaps -d. However, when I use mapsrep, I obtain:

Maps version 3.08
Not enough known energies to fit CE
cat: clusters.out: No such file or directory
grep: predstr.out: No such file or directory
"mapsrep.gnu", line 7: warning: Skipping unreadable file "predstr.out"
"mapsrep.gnu", line 7: warning: Skipping unreadable file "fit.out"
"mapsrep.gnu", line 7: warning: Skipping unreadable file "gs.out"

How could I generate the predstr.out and clusters.out files?

PD: Please, mmaps have calculated 50 DFT structures, but I don’t have CE results.

Thank you,

Rafael Gonzalez-Hernandez
Barranquilla, Colombia, South America

2

Sorry, I don’t see the attachments… (did you click on "browse" AND "add the file"?)

3

I am attaching str.tar.bz2

4

Please tar me up the files

lat.in */str.out */energy */error

so I can check/debug.

5

Good night, I am attaching the files:

lat.in */str.out */energy */error.

Thank you.

6

I am attaching ene.tar.bz2

lat.in
6.1 6.1 6.1 90 90 90
0 0.5 0.5
0.5 0 0.5
0.5 0.5 0
0 0 0 Al,As
0.25 0.25 0.25 Cu

And, error files are empty

7

Please,

Could you help to generate the predstr.out and cluster.out files.

Regards,

8

Please HELP,

How could i generate the predstr.out and cluster.out files.

Regards,

9

Sorry for the delay (busy time).
I don’t see */str.out files. If these are absent, maps won’t recognize these as structure directories.
(BTW, when you send a file, make sure the extension matches the format. Your file was a .gz not a .bz2)

10

I am attaching str.tar.bz2.

Thank you.