NWPW Optimization Fail to Converge for a Tutorial Job

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Forum >> NWChem's corner >> Running NWChem >> NWPW Optimization Fail to Converge for a Tutorial Job

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3:56:10 PM PDT - Fri, Aug 19th 2011
Dominic Chien,

Basically your energy is converged. The problem your seeing is that the number of plane-waves in the calculation changes wrt to the unit cell. There's a fix for this problem in the development branch. Another way to fix this problem is the use a larger cutoff energy.

  Eric


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