Csfit

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear Axel,

I have a problem when using the csfit command. I set three directions,namely (100) (110) (111),in the dir.in file and then csfit -d. By default it generates 15 structures
(stretch_100_110_111_0_0,stretch_100_110_111_0_1,stretch_100_110_111_0_2,stretch_100_110_111_1_0,stretch_100_110_111_1_1,stretch_100_110_111_1_2,stretch_100_110_111_2_0,stretch_100_110_111_2_1,stretch_100_110_111_2_2,stretch_100_110_111_3_0,stretch_100_110_111_3_1,stretch_100_110_111_3_2,stretch_100_110_111_4_0,stretch_100_110_111_4_1,stretch_100_110_111_4_2)
in directory 0 and 1, respectively. After the calculations of the structural energies are completed. It displays that
"Structure generation completed. Calculations done, fitting the data. Not enough directions specified - need at least 3.
I only have the output file "csdebug.out", and there are no cs.in and cs.log files.
I tried to add more directions , 5 in total, (100) (110) (111) (210) (311),in the dir.in file. It seems that the dir.in only can read the first three directions, and generates the same structures as the dir.in which containing 3 directions do.

Regards,
wzchen

2

Sorry but I’d need you input and ouput files (excluding large vasp files) to see what is happening.

3

Dear Axel,
Thanks for your time. Here you will find the input and output files. I should note here that I did not use the command "pollmach runstruct_vasp -w csvasp.wrap &" to automatically control the jobs. Intead, I went to the subdirectories and used "runstruct_vasp -nr &", and then copy the generated files (INCAR, KPOINTS, POSCAR and POTCAR) to do the vasp calculations in another cluster machine. I copy the resulting files (CONTCAR, OSZICAR and OUTCAR) to the subdirectories and did "runstruct_vasp -ex &".

Regards,

wzchen

4

Your dir.in file should contain

1 0 0
1 1 0
1 1 1
2 1 0

Note the space between the numbers.
Sorry the help file was not very clear on this point. The next version with include the instruction:
Each index must be separated by a space and
each direction must be on a separate line.
I’m afraid you’ll have to rerun your vasp calculations.

5

:slight_smile:

wzchen