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.
page revision: 0, last edited: 16 Jul 2009 19:31
