Error in routine pw_readschemafile (1): xml data file not found Arises while running band structure calculation This error occurs when bands.in file can not read some data from the nscf run. The files might not be in the correct directory and not have the same filename/prefix etc. Ref:
When we run our Quantum espresso calculation in a supercomputer, we use a bash script (script.sh) which looks similar to the script given below #!/bin/bash #SBATCH --job-name=ufslab #SBATCH --nodes=3 #SBATCH --tasks-per-node=40 #SBATCH --partition=standard #SBATCH --output=scf_cn65.out #SBATCH --time=72:00:00 module load intel/2018.5.274 module load quantum_espresso_6.4.1 time mpirun -np 128 pw.x <scf.in ZnO (4X4) Supercell If you are a beginner, then you might be wondering about the parameters that you should give like the number of nodes ( nodes ) , tasks per node, number of processors -np for your calculation. So here I am going to share my analysis data for a ZnO 4X4 input file, from where you can have a better understanding of how it's working. Calculation time in second for different script parameter@ZnO_4X4 Here you can see that I have run the calculation in a number of nodes starting from 1 to 16 ...
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