I have been trying to geometry optimize the MgSiO3 perovskite and in the output file after ever iteration I recieve:
pseudopotential strength for first ion, spin component: 1
-66.020 -0.030 0.030 ******* -0.302 0.308 0.014
-0.030 -66.032 -0.026 -0.302 ******* -0.264 -0.012
0.030 -0.026 -66.009 0.308 -0.264 ******* -0.014
******* -0.302 0.308 ******* -2.066 2.103 0.325
-0.302 ******* -0.264 -2.066 ******* -1.803 -0.274
0.308 -0.264 ******* 2.103 -1.803 ******* -0.309
0.014 -0.012 -0.014 0.325 -0.274 -0.309 13.606
pseudopotential strength for first ion, spin component: 2
-66.022 -0.030 0.030 ******* -0.305 0.310 0.014
-0.030 -66.033 -0.026 -0.305 ******* -0.263 -0.012
0.030 -0.026 -66.010 0.310 -0.263 ******* -0.014
******* -0.305 0.310 ******* -2.087 2.122 0.325
-0.305 ******* -0.263 -2.087 ******* -1.797 -0.274
0.310 -0.263 ******* 2.122 -1.797 ******* -0.309
0.014 -0.012 -0.014 0.325 -0.274 -0.309 13.606
total augmentation occupancy for first ion, spin component: 1
1.107 -0.003 0.003 -0.002 0.000 0.000 -0.007
-0.003 1.104 -0.003 0.000 -0.002 0.000 0.006
0.003 -0.003 1.108 0.000 0.000 -0.002 0.006
-0.002 0.000 0.000 0.000 0.000 0.000 0.000
0.000 -0.002 0.000 0.000 0.000 0.000 0.000
0.000 0.000 -0.002 0.000 0.000 0.000 0.000
-0.007 0.006 0.006 0.000 0.000 0.000 0.144
total augmentation occupancy for first ion, spin component: 2
-0.001 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000
There doesn't seem to be any errors or warnings, but I am confused why some of the pseudopotential strengths are *****. Does any one know if this will effect the calculation?
pseudopotential strength
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pseudopotential strength
Last edited by jaburt on Tue Jul 18, 2006 8:09 pm, edited 1 time in total.
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pseudopotential strength
Please check if your input geometry is reasonable.
Last edited by admin on Tue Aug 01, 2006 12:34 pm, edited 1 time in total.