I'm getting an error while trying to run a calculation. I have attached the image that has the error message. can anyone help me to sort out this error?
Please check the parameters that you are giving in your input file. In Burai there is a certain limitation on the different combinations of parameters that you can use.
I have found a solution for this problem. It is caused by the incorrect paths of the executive files. Here are the steps how to fix it:
1. In the BURAI interface, on the top-left side there is an icon ">". Click it and select "Path of QE".
2. Select the correct folder of the "pw.exe" file. If your BURAI fold is in C:\, it should be C:\BURAI1.3.2_Windows\exec.WIN\qe. You just select the folder, rather than the pw.exe file (here you even cannot see the file).
3. Similarly, select the correct folder of the "mpiexec.exe" file., such as c:\BURAI1.3.2_Windows\exec.WIN\mpi.
Afterward, the BURAI program can allocate these two files and run them.
Another similar issue is that, if the input files are generated in a computer but they are transferred to another computed with different folders for computation, such error will also appear. To fix it, just generate the input files in the same computer to avoid the location errors.