hi guys
I want to run vc-relax a material in pw.x(quantum espresso) code but at the end of calculation it prints the following statement:
MPI_ABORT was invoked on rank 9 in communicator MPI_COMM_WORLD with errorcode 1.
I attached input file (cubic.in) and output file(relaxed.out) below
I dont know what is it and how i solve it. can you help me?
If you check the output file, at the end, you can read that "The maximum number of steps has been reached". That's why the calculation stops.
The problem of your input are the unreal high values that you demand for the convergence of the energy and force (1.D-7).
You can try with the default parameters: etot_conv_thr=1.D-4 and forc_conv_thr=1.D-3.
thanks a lot dear Jhon W. González
are some errors like " G vactors missing " or "too many g vector" for related to this parameter to?
No, those errors are related to the cut-off energies of the wave function and density. In the Quantum-ESPRESSO forums you will find the solution.
cut-off energies of the wave function and density is reason I am also face this I cut off solve this
How to combat this error? I am unable to run any calculation in Burai software. Kindly give your suggestions.
Command: pw.exe -in espresso.in
- Badges
- Science topic
- Similar topics
- Linguistics
- Composition Studies
- Publication