Re: [Wien] lapwso_mpi error

2016-11-12 Thread Gavin Abo
If you use the terminal command: echo $SCRATCH Does it return: ./ Looks like there might still be a problem with how SCRATCH is defined or how "./" is resolved by your system. In the error message, you can see:

Re: [Wien] No convergence during Volume Optimization

2016-11-12 Thread pieper
Look at the curve energy vs. volume and decide yourself wether its worth the while to increase the number of iterations (assuming that's the reason for the 'jump to the next point'). It also is a good idea to look for reasons why the convergence is slow (problem in the struct file? Bad

[Wien] No convergence during Volume Optimization

2016-11-12 Thread Abderrahmane Reggad
Dear Wien Users Sometimes , It happens that during volume optimization , the calculation doesn't converge to the chosen energy criteria and jumps to the next point . In this case, should we delete this point and choose another point or we could accept this calculation. For example , with energy