Troubleshooting

The CTRL file may not converge even after placing interstitial spheres. Increase OMMAX1 and OMMAX2 values (default = .16 .18 .20 and .40 .45 .50) under Category SCALE (ex change to .18 .20 .22 and .45 .50 .55). This increases the maximum %overlap of spheres allowed.

When running lmstr.run an error message may appear - File STR does not exist. Increase RMAXS value under Category STR (default is 4, increase to 6). This increases the number of unit cells used in the SCF calculations.

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