| 3:22:21 AM PST - Sat, Nov 10th 2012 |
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I am having multiple problems optimizing geometry in nwpw at gamma point. My unit cell collapses and atoms become coordinated in an unreasonable fashion. Also, it's taking forever (now already 100 cycles) to optimize and it's still far away from being over. Also, I am getting bunch of strange warnings, such as
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
and, usual, pseudopotential incorrectly formatted. What a mess...
It's probably mostly since I am familiar with other periodic boundary condition codes, not NWChem, but logically it shouldn't collapse the unit cell and shouldn't take 100 cycles to optimize crystal taken from the experimental coordinates.
I uploaded two files to the links below, would appreciate any guidance
Jonas
[1]
[2]
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