error message (wrn in readin .... illegal input:check the following or preceding cards)

Posted on : August 29, 2022 (Mon) 23:02:10

by Shuotong Zong

Dear All,
Good day!
I tried to calculate the energy for Co2CrAl. But I have the following warning:

***wrn in readin...illegal input: check the following or preceding cards
0.000000a 0.000000b 0.000000c Al1

And my input file looks like:

go data/8.1
fcc 8.1 1.0 1.0 90.0 90.0 90.0
0.001 1.5 nrl vwn mag
init update h 90000 0.015
3
Co1 1 0 0 3 27 100.0
Cr1 1 0 0 3 24 100.0
Al1 1 0 0 3 13 100.0
3
0.000000a 0.000000b 0.000000c Al1
0.250000a 0.250000b 0.250000c Co1
0.500000a 0.500000b 0.500000c Cr1

Could you help me with the input file?
Thank you!

[Re:02] error message (wrn in readin .... illegal input:check the following or preceding cards)

Posted on : October 26, 2022 (Wed) 00:08:35

by Shuotong Zong

Dear Hitoshi GOMI
Thank you very much!
Adding a space at the beginning of these lines can solve the problem.

Shuotong Zong

[Re:01] error message (wrn in readin .... illegal input:check the following or preceding cards)

Posted on : August 30, 2022 (Tue) 12:16:05

by Hitoshi GOMI

Hello Shuotong Zong,

When I tried, that error did not output, and AkaiKKR completed the calculation successfully.

In the AkaiKKR input file, the "c" at the beginning of a line indicates a comment.
Co1 1 0 0 3 27 100.0
Cr1 1 0 0 3 24 100.0
So, are the above two lines treated as comments?
If so, please add a space at the beginning of these lines.

Hitoshi GOMI