Hello friends,
I am using quantum espresso package to compute some properties of solid solution compound. Something like AB(I1-xYx)3. So I need to generate a pseudopotential for the virtual atom I1-xYx. Running the code virtual.x on my quantum espresso machine to combine the pseudopotentials generates the following error:
Generate the UPF pseudopotential for a virtual atom
combining two pseudopootentials in UPF format
Input PP file # 1 in UPF format > I.pbe-n-kjpaw_psl.0.2.UPF
IOS= 0 1 4
Reading pseudopotential file in UPF format...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine scan_begin (1):
No HEADER block
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
*** The MPI_Comm_f2c() function was called before MPI_INIT was invoked.
*** This is disallowed by the MPI standard.
*** Your MPI job will now abort.
I need your help for this issue as I really need to moved with my computations. Any help will be appreciated.
Regards.
Thank you Shuang for your response.
I observed that virtual.x reads only the old format of pseudopitentials. So it returns error message once it detects a new format of pseudopitential.
However, virtual_v2.x that comes with qe6.4 works for the new pseudopitential format. My challenge now is how to incorporate this pseudopitential into my calculations. I don't know if there is any other thing I need to do to get it working.
Again, I have not understand the trick of testing the new generated pseudopitential. Any idea will be appreciated.
Thank you.
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