[CP2K-user] ADMM only works with GAPW without DFT exchange correction
ma...@gmail.com
ma455... at gmail.com
Tue Apr 20 05:33:07 UTC 2021
Hi,
I'm a beginner of using cp2k 7.1.
When I did an HSE06 calculation with ADMM, I encountered an error message
"ADMM only works with GAPW without DFT exchange correction". I understand
this message is pretty clear but I couldn't figure out how exactly to solve
this issue. Could someone help me how to solve this without changing the
GAPW and BASIS_SET?
Thanks & Regards,
Hongyang
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#Generated by Multiwfn
&GLOBAL
PROJECT si-s-01
PRINT_LEVEL MEDIUM
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 21.72352000 0.00000000 0.00000000
B 0.00000000 21.72352000 0.00000000
C 0.00000000 0.00000000 21.72352000
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
P 0.67886000 0.67886000 0.67886000
Si 2.03658000 2.03658000 4.75202000
Si 4.75202000 2.03658000 2.03658000
Si 2.03658000 4.75202000 2.03658000
Si 0.67886000 3.39430000 3.39430000
Si 3.39430000 0.67886000 3.39430000
Si 3.39430000 3.39430000 0.67886000
Si 4.75202000 4.75202000 4.75202000
Si 0.67886000 0.67886000 6.10974000
Si 2.03658000 2.03658000 10.18290000
Si 4.75202000 2.03658000 7.46746000
Si 2.03658000 4.75202000 7.46746000
Si 0.67886000 3.39430000 8.82518000
Si 3.39430000 0.67886000 8.82518000
Si 3.39430000 3.39430000 6.10974000
Si 4.75202000 4.75202000 10.18290000
Si 0.67886000 0.67886000 11.54062000
Si 2.03658000 2.03658000 15.61378000
Si 4.75202000 2.03658000 12.89834000
Si 2.03658000 4.75202000 12.89834000
Si 0.67886000 3.39430000 14.25606000
Si 3.39430000 0.67886000 14.25606000
Si 3.39430000 3.39430000 11.54062000
Si 4.75202000 4.75202000 15.61378000
Si 0.67886000 0.67886000 16.97150000
Si 2.03658000 2.03658000 21.04466000
Si 4.75202000 2.03658000 18.32922000
Si 2.03658000 4.75202000 18.32922000
Si 0.67886000 3.39430000 19.68694000
Si 3.39430000 0.67886000 19.68694000
Si 3.39430000 3.39430000 16.97150000
Si 4.75202000 4.75202000 21.04466000
Si 0.67886000 6.10974000 0.67886000
Si 2.03658000 7.46746000 4.75202000
Si 4.75202000 7.46746000 2.03658000
Si 2.03658000 10.18290000 2.03658000
Si 0.67886000 8.82518000 3.39430000
Si 3.39430000 6.10974000 3.39430000
Si 3.39430000 8.82518000 0.67886000
Si 4.75202000 10.18290000 4.75202000
Si 0.67886000 6.10974000 6.10974000
Si 2.03658000 7.46746000 10.18290000
Si 4.75202000 7.46746000 7.46746000
Si 2.03658000 10.18290000 7.46746000
Si 0.67886000 8.82518000 8.82518000
Si 3.39430000 6.10974000 8.82518000
Si 3.39430000 8.82518000 6.10974000
Si 4.75202000 10.18290000 10.18290000
Si 0.67886000 6.10974000 11.54062000
Si 2.03658000 7.46746000 15.61378000
Si 4.75202000 7.46746000 12.89834000
Si 2.03658000 10.18290000 12.89834000
Si 0.67886000 8.82518000 14.25606000
Si 3.39430000 6.10974000 14.25606000
Si 3.39430000 8.82518000 11.54062000
Si 4.75202000 10.18290000 15.61378000
Si 0.67886000 6.10974000 16.97150000
Si 2.03658000 7.46746000 21.04466000
Si 4.75202000 7.46746000 18.32922000
Si 2.03658000 10.18290000 18.32922000
Si 0.67886000 8.82518000 19.68694000
Si 3.39430000 6.10974000 19.68694000
Si 3.39430000 8.82518000 16.97150000
Si 4.75202000 10.18290000 21.04466000
Si 0.67886000 11.54062000 0.67886000
Si 2.03658000 12.89834000 4.75202000
Si 4.75202000 12.89834000 2.03658000
Si 2.03658000 15.61378000 2.03658000
Si 0.67886000 14.25606000 3.39430000
Si 3.39430000 11.54062000 3.39430000
Si 3.39430000 14.25606000 0.67886000
Si 4.75202000 15.61378000 4.75202000
Si 0.67886000 11.54062000 6.10974000
Si 2.03658000 12.89834000 10.18290000
Si 4.75202000 12.89834000 7.46746000
Si 2.03658000 15.61378000 7.46746000
Si 0.67886000 14.25606000 8.82518000
Si 3.39430000 11.54062000 8.82518000
Si 3.39430000 14.25606000 6.10974000
Si 4.75202000 15.61378000 10.18290000
Si 0.67886000 11.54062000 11.54062000
Si 2.03658000 12.89834000 15.61378000
Si 4.75202000 12.89834000 12.89834000
Si 2.03658000 15.61378000 12.89834000
Si 0.67886000 14.25606000 14.25606000
Si 3.39430000 11.54062000 14.25606000
Si 3.39430000 14.25606000 11.54062000
Si 4.75202000 15.61378000 15.61378000
Si 0.67886000 11.54062000 16.97150000
Si 2.03658000 12.89834000 21.04466000
Si 4.75202000 12.89834000 18.32922000
Si 2.03658000 15.61378000 18.32922000
Si 0.67886000 14.25606000 19.68694000
Si 3.39430000 11.54062000 19.68694000
Si 3.39430000 14.25606000 16.97150000
Si 4.75202000 15.61378000 21.04466000
Si 0.67886000 16.97150000 0.67886000
Si 2.03658000 18.32922000 4.75202000
Si 4.75202000 18.32922000 2.03658000
Si 2.03658000 21.04466000 2.03658000
Si 0.67886000 19.68694000 3.39430000
Si 3.39430000 16.97150000 3.39430000
Si 3.39430000 19.68694000 0.67886000
Si 4.75202000 21.04466000 4.75202000
Si 0.67886000 16.97150000 6.10974000
Si 2.03658000 18.32922000 10.18290000
Si 4.75202000 18.32922000 7.46746000
Si 2.03658000 21.04466000 7.46746000
Si 0.67886000 19.68694000 8.82518000
Si 3.39430000 16.97150000 8.82518000
Si 3.39430000 19.68694000 6.10974000
Si 4.75202000 21.04466000 10.18290000
Si 0.67886000 16.97150000 11.54062000
Si 2.03658000 18.32922000 15.61378000
Si 4.75202000 18.32922000 12.89834000
Si 2.03658000 21.04466000 12.89834000
Si 0.67886000 19.68694000 14.25606000
Si 3.39430000 16.97150000 14.25606000
Si 3.39430000 19.68694000 11.54062000
Si 4.75202000 21.04466000 15.61378000
Si 0.67886000 16.97150000 16.97150000
Si 2.03658000 18.32922000 21.04466000
Si 4.75202000 18.32922000 18.32922000
Si 2.03658000 21.04466000 18.32922000
Si 0.67886000 19.68694000 19.68694000
Si 3.39430000 16.97150000 19.68694000
Si 3.39430000 19.68694000 16.97150000
Si 4.75202000 21.04466000 21.04466000
Si 6.10974000 0.67886000 0.67886000
Si 7.46746000 2.03658000 4.75202000
Si 10.18290000 2.03658000 2.03658000
Si 7.46746000 4.75202000 2.03658000
Si 6.10974000 3.39430000 3.39430000
Si 8.82518000 0.67886000 3.39430000
Si 8.82518000 3.39430000 0.67886000
Si 10.18290000 4.75202000 4.75202000
Si 6.10974000 0.67886000 6.10974000
Si 7.46746000 2.03658000 10.18290000
Si 10.18290000 2.03658000 7.46746000
Si 7.46746000 4.75202000 7.46746000
Si 6.10974000 3.39430000 8.82518000
Si 8.82518000 0.67886000 8.82518000
Si 8.82518000 3.39430000 6.10974000
Si 10.18290000 4.75202000 10.18290000
Si 6.10974000 0.67886000 11.54062000
Si 7.46746000 2.03658000 15.61378000
Si 10.18290000 2.03658000 12.89834000
Si 7.46746000 4.75202000 12.89834000
Si 6.10974000 3.39430000 14.25606000
Si 8.82518000 0.67886000 14.25606000
Si 8.82518000 3.39430000 11.54062000
Si 10.18290000 4.75202000 15.61378000
Si 6.10974000 0.67886000 16.97150000
Si 7.46746000 2.03658000 21.04466000
Si 10.18290000 2.03658000 18.32922000
Si 7.46746000 4.75202000 18.32922000
Si 6.10974000 3.39430000 19.68694000
Si 8.82518000 0.67886000 19.68694000
Si 8.82518000 3.39430000 16.97150000
Si 10.18290000 4.75202000 21.04466000
Si 6.10974000 6.10974000 0.67886000
Si 7.46746000 7.46746000 4.75202000
Si 10.18290000 7.46746000 2.03658000
Si 7.46746000 10.18290000 2.03658000
Si 6.10974000 8.82518000 3.39430000
Si 8.82518000 6.10974000 3.39430000
Si 8.82518000 8.82518000 0.67886000
Si 10.18290000 10.18290000 4.75202000
Si 6.10974000 6.10974000 6.10974000
Si 7.46746000 7.46746000 10.18290000
Si 10.18290000 7.46746000 7.46746000
Si 7.46746000 10.18290000 7.46746000
Si 6.10974000 8.82518000 8.82518000
Si 8.82518000 6.10974000 8.82518000
Si 8.82518000 8.82518000 6.10974000
Si 10.18290000 10.18290000 10.18290000
Si 6.10974000 6.10974000 11.54062000
Si 7.46746000 7.46746000 15.61378000
Si 10.18290000 7.46746000 12.89834000
Si 7.46746000 10.18290000 12.89834000
Si 6.10974000 8.82518000 14.25606000
Si 8.82518000 6.10974000 14.25606000
Si 8.82518000 8.82518000 11.54062000
Si 10.18290000 10.18290000 15.61378000
Si 6.10974000 6.10974000 16.97150000
Si 7.46746000 7.46746000 21.04466000
Si 10.18290000 7.46746000 18.32922000
Si 7.46746000 10.18290000 18.32922000
Si 6.10974000 8.82518000 19.68694000
Si 8.82518000 6.10974000 19.68694000
Si 8.82518000 8.82518000 16.97150000
Si 10.18290000 10.18290000 21.04466000
Si 6.10974000 11.54062000 0.67886000
Si 7.46746000 12.89834000 4.75202000
Si 10.18290000 12.89834000 2.03658000
Si 7.46746000 15.61378000 2.03658000
Si 6.10974000 14.25606000 3.39430000
Si 8.82518000 11.54062000 3.39430000
Si 8.82518000 14.25606000 0.67886000
Si 10.18290000 15.61378000 4.75202000
Si 6.10974000 11.54062000 6.10974000
Si 7.46746000 12.89834000 10.18290000
Si 10.18290000 12.89834000 7.46746000
Si 7.46746000 15.61378000 7.46746000
Si 6.10974000 14.25606000 8.82518000
Si 8.82518000 11.54062000 8.82518000
Si 8.82518000 14.25606000 6.10974000
Si 10.18290000 15.61378000 10.18290000
Si 6.10974000 11.54062000 11.54062000
Si 7.46746000 12.89834000 15.61378000
Si 10.18290000 12.89834000 12.89834000
Si 7.46746000 15.61378000 12.89834000
Si 6.10974000 14.25606000 14.25606000
Si 8.82518000 11.54062000 14.25606000
Si 8.82518000 14.25606000 11.54062000
Si 10.18290000 15.61378000 15.61378000
Si 6.10974000 11.54062000 16.97150000
Si 7.46746000 12.89834000 21.04466000
Si 10.18290000 12.89834000 18.32922000
Si 7.46746000 15.61378000 18.32922000
Si 6.10974000 14.25606000 19.68694000
Si 8.82518000 11.54062000 19.68694000
Si 8.82518000 14.25606000 16.97150000
Si 10.18290000 15.61378000 21.04466000
Si 6.10974000 16.97150000 0.67886000
Si 7.46746000 18.32922000 4.75202000
Si 10.18290000 18.32922000 2.03658000
Si 7.46746000 21.04466000 2.03658000
Si 6.10974000 19.68694000 3.39430000
Si 8.82518000 16.97150000 3.39430000
Si 8.82518000 19.68694000 0.67886000
Si 10.18290000 21.04466000 4.75202000
Si 6.10974000 16.97150000 6.10974000
Si 7.46746000 18.32922000 10.18290000
Si 10.18290000 18.32922000 7.46746000
Si 7.46746000 21.04466000 7.46746000
Si 6.10974000 19.68694000 8.82518000
Si 8.82518000 16.97150000 8.82518000
Si 8.82518000 19.68694000 6.10974000
Si 10.18290000 21.04466000 10.18290000
Si 6.10974000 16.97150000 11.54062000
Si 7.46746000 18.32922000 15.61378000
Si 10.18290000 18.32922000 12.89834000
Si 7.46746000 21.04466000 12.89834000
Si 6.10974000 19.68694000 14.25606000
Si 8.82518000 16.97150000 14.25606000
Si 8.82518000 19.68694000 11.54062000
Si 10.18290000 21.04466000 15.61378000
Si 6.10974000 16.97150000 16.97150000
Si 7.46746000 18.32922000 21.04466000
Si 10.18290000 18.32922000 18.32922000
Si 7.46746000 21.04466000 18.32922000
Si 6.10974000 19.68694000 19.68694000
Si 8.82518000 16.97150000 19.68694000
Si 8.82518000 19.68694000 16.97150000
Si 10.18290000 21.04466000 21.04466000
Si 11.54062000 0.67886000 0.67886000
Si 12.89834000 2.03658000 4.75202000
Si 15.61378000 2.03658000 2.03658000
Si 12.89834000 4.75202000 2.03658000
Si 11.54062000 3.39430000 3.39430000
Si 14.25606000 0.67886000 3.39430000
Si 14.25606000 3.39430000 0.67886000
Si 15.61378000 4.75202000 4.75202000
Si 11.54062000 0.67886000 6.10974000
Si 12.89834000 2.03658000 10.18290000
Si 15.61378000 2.03658000 7.46746000
Si 12.89834000 4.75202000 7.46746000
Si 11.54062000 3.39430000 8.82518000
Si 14.25606000 0.67886000 8.82518000
Si 14.25606000 3.39430000 6.10974000
Si 15.61378000 4.75202000 10.18290000
Si 11.54062000 0.67886000 11.54062000
Si 12.89834000 2.03658000 15.61378000
Si 15.61378000 2.03658000 12.89834000
Si 12.89834000 4.75202000 12.89834000
Si 11.54062000 3.39430000 14.25606000
Si 14.25606000 0.67886000 14.25606000
Si 14.25606000 3.39430000 11.54062000
Si 15.61378000 4.75202000 15.61378000
Si 11.54062000 0.67886000 16.97150000
Si 12.89834000 2.03658000 21.04466000
Si 15.61378000 2.03658000 18.32922000
Si 12.89834000 4.75202000 18.32922000
Si 11.54062000 3.39430000 19.68694000
Si 14.25606000 0.67886000 19.68694000
Si 14.25606000 3.39430000 16.97150000
Si 15.61378000 4.75202000 21.04466000
Si 11.54062000 6.10974000 0.67886000
Si 12.89834000 7.46746000 4.75202000
Si 15.61378000 7.46746000 2.03658000
Si 12.89834000 10.18290000 2.03658000
Si 11.54062000 8.82518000 3.39430000
Si 14.25606000 6.10974000 3.39430000
Si 14.25606000 8.82518000 0.67886000
Si 15.61378000 10.18290000 4.75202000
Si 11.54062000 6.10974000 6.10974000
Si 12.89834000 7.46746000 10.18290000
Si 15.61378000 7.46746000 7.46746000
Si 12.89834000 10.18290000 7.46746000
Si 11.54062000 8.82518000 8.82518000
Si 14.25606000 6.10974000 8.82518000
Si 14.25606000 8.82518000 6.10974000
Si 15.61378000 10.18290000 10.18290000
Si 11.54062000 6.10974000 11.54062000
Si 12.89834000 7.46746000 15.61378000
Si 15.61378000 7.46746000 12.89834000
Si 12.89834000 10.18290000 12.89834000
Si 11.54062000 8.82518000 14.25606000
Si 14.25606000 6.10974000 14.25606000
Si 14.25606000 8.82518000 11.54062000
Si 15.61378000 10.18290000 15.61378000
Si 11.54062000 6.10974000 16.97150000
Si 12.89834000 7.46746000 21.04466000
Si 15.61378000 7.46746000 18.32922000
Si 12.89834000 10.18290000 18.32922000
Si 11.54062000 8.82518000 19.68694000
Si 14.25606000 6.10974000 19.68694000
Si 14.25606000 8.82518000 16.97150000
Si 15.61378000 10.18290000 21.04466000
Si 11.54062000 11.54062000 0.67886000
Si 12.89834000 12.89834000 4.75202000
Si 15.61378000 12.89834000 2.03658000
Si 12.89834000 15.61378000 2.03658000
Si 11.54062000 14.25606000 3.39430000
Si 14.25606000 11.54062000 3.39430000
Si 14.25606000 14.25606000 0.67886000
Si 15.61378000 15.61378000 4.75202000
Si 11.54062000 11.54062000 6.10974000
Si 12.89834000 12.89834000 10.18290000
Si 15.61378000 12.89834000 7.46746000
Si 12.89834000 15.61378000 7.46746000
Si 11.54062000 14.25606000 8.82518000
Si 14.25606000 11.54062000 8.82518000
Si 14.25606000 14.25606000 6.10974000
Si 15.61378000 15.61378000 10.18290000
Si 11.54062000 11.54062000 11.54062000
Si 12.89834000 12.89834000 15.61378000
Si 15.61378000 12.89834000 12.89834000
Si 12.89834000 15.61378000 12.89834000
Si 11.54062000 14.25606000 14.25606000
Si 14.25606000 11.54062000 14.25606000
Si 14.25606000 14.25606000 11.54062000
Si 15.61378000 15.61378000 15.61378000
Si 11.54062000 11.54062000 16.97150000
Si 12.89834000 12.89834000 21.04466000
Si 15.61378000 12.89834000 18.32922000
Si 12.89834000 15.61378000 18.32922000
Si 11.54062000 14.25606000 19.68694000
Si 14.25606000 11.54062000 19.68694000
Si 14.25606000 14.25606000 16.97150000
Si 15.61378000 15.61378000 21.04466000
Si 11.54062000 16.97150000 0.67886000
Si 12.89834000 18.32922000 4.75202000
Si 15.61378000 18.32922000 2.03658000
Si 12.89834000 21.04466000 2.03658000
Si 11.54062000 19.68694000 3.39430000
Si 14.25606000 16.97150000 3.39430000
Si 14.25606000 19.68694000 0.67886000
Si 15.61378000 21.04466000 4.75202000
Si 11.54062000 16.97150000 6.10974000
Si 12.89834000 18.32922000 10.18290000
Si 15.61378000 18.32922000 7.46746000
Si 12.89834000 21.04466000 7.46746000
Si 11.54062000 19.68694000 8.82518000
Si 14.25606000 16.97150000 8.82518000
Si 14.25606000 19.68694000 6.10974000
Si 15.61378000 21.04466000 10.18290000
Si 11.54062000 16.97150000 11.54062000
Si 12.89834000 18.32922000 15.61378000
Si 15.61378000 18.32922000 12.89834000
Si 12.89834000 21.04466000 12.89834000
Si 11.54062000 19.68694000 14.25606000
Si 14.25606000 16.97150000 14.25606000
Si 14.25606000 19.68694000 11.54062000
Si 15.61378000 21.04466000 15.61378000
Si 11.54062000 16.97150000 16.97150000
Si 12.89834000 18.32922000 21.04466000
Si 15.61378000 18.32922000 18.32922000
Si 12.89834000 21.04466000 18.32922000
Si 11.54062000 19.68694000 19.68694000
Si 14.25606000 16.97150000 19.68694000
Si 14.25606000 19.68694000 16.97150000
Si 15.61378000 21.04466000 21.04466000
Si 16.97150000 0.67886000 0.67886000
Si 18.32922000 2.03658000 4.75202000
Si 21.04466000 2.03658000 2.03658000
Si 18.32922000 4.75202000 2.03658000
Si 16.97150000 3.39430000 3.39430000
Si 19.68694000 0.67886000 3.39430000
Si 19.68694000 3.39430000 0.67886000
Si 21.04466000 4.75202000 4.75202000
Si 16.97150000 0.67886000 6.10974000
Si 18.32922000 2.03658000 10.18290000
Si 21.04466000 2.03658000 7.46746000
Si 18.32922000 4.75202000 7.46746000
Si 16.97150000 3.39430000 8.82518000
Si 19.68694000 0.67886000 8.82518000
Si 19.68694000 3.39430000 6.10974000
Si 21.04466000 4.75202000 10.18290000
Si 16.97150000 0.67886000 11.54062000
Si 18.32922000 2.03658000 15.61378000
Si 21.04466000 2.03658000 12.89834000
Si 18.32922000 4.75202000 12.89834000
Si 16.97150000 3.39430000 14.25606000
Si 19.68694000 0.67886000 14.25606000
Si 19.68694000 3.39430000 11.54062000
Si 21.04466000 4.75202000 15.61378000
Si 16.97150000 0.67886000 16.97150000
Si 18.32922000 2.03658000 21.04466000
Si 21.04466000 2.03658000 18.32922000
Si 18.32922000 4.75202000 18.32922000
Si 16.97150000 3.39430000 19.68694000
Si 19.68694000 0.67886000 19.68694000
Si 19.68694000 3.39430000 16.97150000
Si 21.04466000 4.75202000 21.04466000
Si 16.97150000 6.10974000 0.67886000
Si 18.32922000 7.46746000 4.75202000
Si 21.04466000 7.46746000 2.03658000
Si 18.32922000 10.18290000 2.03658000
Si 16.97150000 8.82518000 3.39430000
Si 19.68694000 6.10974000 3.39430000
Si 19.68694000 8.82518000 0.67886000
Si 21.04466000 10.18290000 4.75202000
Si 16.97150000 6.10974000 6.10974000
Si 18.32922000 7.46746000 10.18290000
Si 21.04466000 7.46746000 7.46746000
Si 18.32922000 10.18290000 7.46746000
Si 16.97150000 8.82518000 8.82518000
Si 19.68694000 6.10974000 8.82518000
Si 19.68694000 8.82518000 6.10974000
Si 21.04466000 10.18290000 10.18290000
Si 16.97150000 6.10974000 11.54062000
Si 18.32922000 7.46746000 15.61378000
Si 21.04466000 7.46746000 12.89834000
Si 18.32922000 10.18290000 12.89834000
Si 16.97150000 8.82518000 14.25606000
Si 19.68694000 6.10974000 14.25606000
Si 19.68694000 8.82518000 11.54062000
Si 21.04466000 10.18290000 15.61378000
Si 16.97150000 6.10974000 16.97150000
Si 18.32922000 7.46746000 21.04466000
Si 21.04466000 7.46746000 18.32922000
Si 18.32922000 10.18290000 18.32922000
Si 16.97150000 8.82518000 19.68694000
Si 19.68694000 6.10974000 19.68694000
Si 19.68694000 8.82518000 16.97150000
Si 21.04466000 10.18290000 21.04466000
Si 16.97150000 11.54062000 0.67886000
Si 18.32922000 12.89834000 4.75202000
Si 21.04466000 12.89834000 2.03658000
Si 18.32922000 15.61378000 2.03658000
Si 16.97150000 14.25606000 3.39430000
Si 19.68694000 11.54062000 3.39430000
Si 19.68694000 14.25606000 0.67886000
Si 21.04466000 15.61378000 4.75202000
Si 16.97150000 11.54062000 6.10974000
Si 18.32922000 12.89834000 10.18290000
Si 21.04466000 12.89834000 7.46746000
Si 18.32922000 15.61378000 7.46746000
Si 16.97150000 14.25606000 8.82518000
Si 19.68694000 11.54062000 8.82518000
Si 19.68694000 14.25606000 6.10974000
Si 21.04466000 15.61378000 10.18290000
Si 16.97150000 11.54062000 11.54062000
Si 18.32922000 12.89834000 15.61378000
Si 21.04466000 12.89834000 12.89834000
Si 18.32922000 15.61378000 12.89834000
Si 16.97150000 14.25606000 14.25606000
Si 19.68694000 11.54062000 14.25606000
Si 19.68694000 14.25606000 11.54062000
Si 21.04466000 15.61378000 15.61378000
Si 16.97150000 11.54062000 16.97150000
Si 18.32922000 12.89834000 21.04466000
Si 21.04466000 12.89834000 18.32922000
Si 18.32922000 15.61378000 18.32922000
Si 16.97150000 14.25606000 19.68694000
Si 19.68694000 11.54062000 19.68694000
Si 19.68694000 14.25606000 16.97150000
Si 21.04466000 15.61378000 21.04466000
Si 16.97150000 16.97150000 0.67886000
Si 18.32922000 18.32922000 4.75202000
Si 21.04466000 18.32922000 2.03658000
Si 18.32922000 21.04466000 2.03658000
Si 16.97150000 19.68694000 3.39430000
Si 19.68694000 16.97150000 3.39430000
Si 19.68694000 19.68694000 0.67886000
Si 21.04466000 21.04466000 4.75202000
Si 16.97150000 16.97150000 6.10974000
Si 18.32922000 18.32922000 10.18290000
Si 21.04466000 18.32922000 7.46746000
Si 18.32922000 21.04466000 7.46746000
Si 16.97150000 19.68694000 8.82518000
Si 19.68694000 16.97150000 8.82518000
Si 19.68694000 19.68694000 6.10974000
Si 21.04466000 21.04466000 10.18290000
Si 16.97150000 16.97150000 11.54062000
Si 18.32922000 18.32922000 15.61378000
Si 21.04466000 18.32922000 12.89834000
Si 18.32922000 21.04466000 12.89834000
Si 16.97150000 19.68694000 14.25606000
Si 19.68694000 16.97150000 14.25606000
Si 19.68694000 19.68694000 11.54062000
Si 21.04466000 21.04466000 15.61378000
Si 16.97150000 16.97150000 16.97150000
Si 18.32922000 18.32922000 21.04466000
Si 21.04466000 18.32922000 18.32922000
Si 18.32922000 21.04466000 18.32922000
Si 16.97150000 19.68694000 19.68694000
Si 19.68694000 16.97150000 19.68694000
Si 19.68694000 19.68694000 16.97150000
Si 21.04466000 21.04466000 21.04466000
&END COORD
&KIND Si
ELEMENT Si
BASIS_SET pob-TZVP
BASIS_SET AUX_FIT cFIT3
POTENTIAL ALL
&END KIND
&KIND P
ELEMENT p
BASIS_SET pob-TZVP
BASIS_SET AUX_FIT cFIT3
POTENTIAL ALL
MAGNETIZATION 1
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_pob
BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME si-s-01-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 2 #Spin multiplicity
LSD
&QS
EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
METHOD GAPW
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD MO_DIAG
&END AUXILIARY_DENSITY_MATRIX_METHOD
&XC
&XC_FUNCTIONAL
&XWPBE
SCALE_X -0.25
SCALE_X0 1.0
OMEGA 0.11
&END XWPBE
&PBE
SCALE_X 0.0
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&HF
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1E-6 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy
SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI
EPS_SCHWARZ_FORCES 1E-4
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE SHORTRANGE
OMEGA 0.11
&END INTERACTION_POTENTIAL
&MEMORY
MAX_MEMORY 3000 #Memory(MB) per MPI process for calculating HF exchange
EPS_STORAGE_SCALING 0.1
&END MEMORY
&END HF
&END XC
&MGRID
CUTOFF 350
REL_CUTOFF 60
&END MGRID
&SCF
MAX_SCF 20
EPS_SCF 3.0E-06 #Convergence threshold of density matrix during SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&OT
PRECONDITIONER FULL_KINETIC #FULL_SINGLE_INVERSE is also worth to try. FULL_ALL is better but quite expensive for large system
MINIMIZER CG #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
&END OT
&OUTER_SCF
MAX_SCF 20 #Maximum number of steps of outer SCF
EPS_SCF 3.0E-06 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART #Use "&RESTART OFF" can prevent generating wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
&END RESTART
&END PRINT
&END SCF
&PRINT
&MO_CUBES
WRITE_CUBE F
NHOMO -1
NLUMO -1
&END MO_CUBES
&HYPERFINE_COUPLING_TENSOR
&END HYPERFINE_COUPLING_TENSOR
&END PRINT
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
OPTIMIZER LBFGS #Can also be CG (more robust for difficult cases) or BFGS
MAX_ITER 250 #Maximum number of geometry optimization
#The following thresholds of geometry convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
&END GEO_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&END PRINT
&END MOTION
-------------- next part --------------
DBCSR| CPU Multiplication driver BLAS
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2021-04-20 15:26:44.787
***** ** *** *** ** PROGRAM STARTED ON gadi-cpu-clx-1825.gadi.nci.org
** **** ****** PROGRAM STARTED BY hm1876
***** ** ** ** ** PROGRAM PROCESS ID 582743
**** ** ******* ** PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
rcell_c_cell/PBE/4x4x4/test/OT/HSE/AD
MM
CP2K| version string: CP2K version 7.1
CP2K| source code revision number: git:e635599
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Fri Sep 4 13:25:29 AEST 2020
CP2K| Program compiled on gadi-cpu-clx-0324.gadi.nci.org.au
CP2K| Program compiled for Linux-x86-64-intel-nci
CP2K| Data directory path /apps/cp2k/7.1.0/data
CP2K| Input file name si-s-01.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_pob
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name si-s-01
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 48
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 197732500 197732500 197732500 197732500
MEMORY| MemFree 155425908 155425908 155426524 155426511
MEMORY| Buffers 4 4 4 4
MEMORY| Cached 27518500 27518492 27518500 27518492
MEMORY| Slab 5853840 5853840 5853840 5853840
MEMORY| SReclaimable 820700 820700 820700 820700
MEMORY| MemLikelyFree 183765112 183765112 183765720 183765707
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 10251.575
CELL_TOP| Vector a [angstrom 21.724 0.000 0.000 |a| = 21.724
CELL_TOP| Vector b [angstrom 0.000 21.724 0.000 |b| = 21.724
CELL_TOP| Vector c [angstrom 0.000 0.000 21.724 |c| = 21.724
CELL_TOP| Angle (b,c), alpha [degree]: 90.000
CELL_TOP| Angle (a,c), beta [degree]: 90.000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 10251.575
CELL| Vector a [angstrom]: 21.724 0.000 0.000 |a| = 21.724
CELL| Vector b [angstrom]: 0.000 21.724 0.000 |b| = 21.724
CELL| Vector c [angstrom]: 0.000 0.000 21.724 |c| = 21.724
CELL| Angle (b,c), alpha [degree]: 90.000
CELL| Angle (a,c), beta [degree]: 90.000
CELL| Angle (a,b), gamma [degree]: 90.000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 10251.575
CELL_REF| Vector a [angstrom 21.724 0.000 0.000 |a| = 21.724
CELL_REF| Vector b [angstrom 0.000 21.724 0.000 |b| = 21.724
CELL_REF| Vector c [angstrom 0.000 0.000 21.724 |c| = 21.724
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 2
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.000sc=1.000{spin polarized}
FUNCTIONAL| XWPBE:
FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LSD
FUNCTIONAL| version}
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 175.0
QS| Multi grid cutoff [a.u.]: 1) grid level 175.0
QS| 2) grid level 58.3
QS| 3) grid level 19.4
QS| 4) grid level 6.5
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-10
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 4
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: P Number of atoms: 1
Orbital Basis Set pob-TZVP
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 23
Number of Cartesian basis functions: 23
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 52426.999233 1.321279
7863.266055 2.461758
1789.522733 4.168260
506.273002 6.315910
164.606985 7.885564
58.391919 6.761190
21.643663 2.450345
2 1 2s 99.013838 1.973202
30.550440 3.568547
5.453709 -3.017925
3 1 3s 2.650336 1.010030
1.272669 0.289728
4 1 3s 0.307241 0.294117
5 1 3s 0.110271 0.136382
6 1 2px 472.272192 11.435601
111.588828 14.837586
35.445936 16.001771
12.990777 12.829740
5.048622 6.553202
6 1 2py 472.272192 11.435601
111.588828 14.837586
35.445936 16.001771
12.990777 12.829740
5.048622 6.553202
6 1 2pz 472.272192 11.435601
111.588828 14.837586
35.445936 16.001771
12.990777 12.829740
5.048622 6.553202
7 1 3px 1.888976 3.156625
7 1 3py 1.888976 3.156625
7 1 3pz 1.888976 3.156625
8 1 3px 0.442406 0.514300
8 1 3py 0.442406 0.514300
8 1 3pz 0.442406 0.514300
9 1 3px 0.157323 0.141231
9 1 3py 0.157323 0.141231
9 1 3pz 0.157323 0.141231
10 1 3dx2 0.506130 0.499882
10 1 3dxy 0.506130 0.865821
10 1 3dxz 0.506130 0.865821
10 1 3dy2 0.506130 0.499882
10 1 3dyz 0.506130 0.865821
10 1 3dz2 0.506130 0.499882
Auxiliary Fit Basis Set GTH-def2-QZVP
Number of orbital shell sets: 20
Number of orbital shells: 21
Number of primitive Cartesian functions: 25
Number of Cartesian basis functions: 87
Number of spherical basis functions: 71
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.338153 0.070371
1.833920 -0.349206
0.688532 -0.062221
0.372377 0.229985
0.166131 0.092364
0.075778 0.009125
1 2 3px 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 2 3py 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
1 2 3pz 3.338153 -0.086704
1.833920 -0.124680
0.688532 0.120237
0.372377 0.175425
0.166131 0.058965
0.075778 0.011013
2 1 1s 6.964456 3.055452
3 1 1s 3.219809 1.713100
4 1 1s 1.466994 0.950017
5 1 1s 0.477654 0.409492
6 1 1s 0.216378 0.226110
7 1 1s 0.090236 0.117340
8 1 1px 4.962479 10.557557
8 1 1py 4.962479 10.557557
8 1 1pz 4.962479 10.557557
9 1 1px 2.300291 4.038021
9 1 1py 2.300291 4.038021
9 1 1pz 2.300291 4.038021
10 1 1px 1.063440 1.539329
10 1 1py 1.063440 1.539329
10 1 1pz 1.063440 1.539329
11 1 1px 0.450222 0.525682
11 1 1py 0.450222 0.525682
11 1 1pz 0.450222 0.525682
12 1 1px 0.182673 0.170228
12 1 1py 0.182673 0.170228
12 1 1pz 0.182673 0.170228
13 1 1px 0.071610 0.052803
13 1 1py 0.071610 0.052803
13 1 1pz 0.071610 0.052803
14 1 1dx2 3.343000 13.603420
14 1 1dxy 3.343000 23.561815
14 1 1dxz 3.343000 23.561815
14 1 1dy2 3.343000 13.603420
14 1 1dyz 3.343000 23.561815
14 1 1dz2 3.343000 13.603420
15 1 1dx2 0.807000 1.130936
15 1 1dxy 0.807000 1.958839
15 1 1dxz 0.807000 1.958839
15 1 1dy2 0.807000 1.130936
15 1 1dyz 0.807000 1.958839
15 1 1dz2 0.807000 1.130936
16 1 1dx2 0.365000 0.282112
16 1 1dxy 0.365000 0.488633
16 1 1dxz 0.365000 0.488633
16 1 1dy2 0.365000 0.282112
16 1 1dyz 0.365000 0.488633
16 1 1dz2 0.365000 0.282112
17 1 1dx2 0.154000 0.062312
17 1 1dxy 0.154000 0.107927
17 1 1dxz 0.154000 0.107927
17 1 1dy2 0.154000 0.062312
17 1 1dyz 0.154000 0.107927
17 1 1dz2 0.154000 0.062312
18 1 1fx3 0.280000 0.083958
18 1 1fx2y 0.280000 0.187735
18 1 1fx2z 0.280000 0.187735
18 1 1fxy2 0.280000 0.187735
18 1 1fxyz 0.280000 0.325166
18 1 1fxz2 0.280000 0.187735
18 1 1fy3 0.280000 0.083958
18 1 1fy2z 0.280000 0.187735
18 1 1fyz2 0.280000 0.187735
18 1 1fz3 0.280000 0.083958
19 1 1fx3 0.703000 0.666199
19 1 1fx2y 0.703000 1.489666
19 1 1fx2z 0.703000 1.489666
19 1 1fxy2 0.703000 1.489666
19 1 1fxyz 0.703000 2.580177
19 1 1fxz2 0.703000 1.489666
19 1 1fy3 0.703000 0.666199
19 1 1fy2z 0.703000 1.489666
19 1 1fyz2 0.703000 1.489666
19 1 1fz3 0.703000 0.666199
20 1 1gx4 0.597000 0.269380
20 1 1gx3y 0.597000 0.712712
20 1 1gx3z 0.597000 0.712712
20 1 1gx2y2 0.597000 0.920107
20 1 1gx2yz 0.597000 1.593672
20 1 1gx2z2 0.597000 0.920107
20 1 1gxy3 0.597000 0.712712
20 1 1gxy2z 0.597000 1.593672
20 1 1gxyz2 0.597000 1.593672
20 1 1gxz3 0.597000 0.712712
20 1 1gy4 0.597000 0.269380
20 1 1gy3z 0.597000 0.712712
20 1 1gy2z2 0.597000 0.920107
20 1 1gyz3 0.597000 0.712712
20 1 1gz4 0.597000 0.269380
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set pob-TZVP_soft
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 8
Number of Cartesian basis functions: 23
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 2s
3 1 3s 2.650336 1.010030
1.272669 0.289728
4 1 3s 0.307241 0.294117
5 1 3s 0.110271 0.136382
6 1 2px
6 1 2py
6 1 2pz
7 1 3px 1.888976 3.156625
7 1 3py 1.888976 3.156625
7 1 3pz 1.888976 3.156625
8 1 3px 0.442406 0.514300
8 1 3py 0.442406 0.514300
8 1 3pz 0.442406 0.514300
9 1 3px 0.157323 0.141231
9 1 3py 0.157323 0.141231
9 1 3pz 0.157323 0.141231
10 1 3dx2 0.506130 0.499882
10 1 3dxy 0.506130 0.865821
10 1 3dxz 0.506130 0.865821
10 1 3dy2 0.506130 0.499882
10 1 3dyz 0.506130 0.865821
10 1 3dz2 0.506130 0.499882
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 2.704164
Electronic configuration (s p d ...): 6 9 0
2. Atomic kind: Si Number of atoms: 511
Orbital Basis Set pob-TZVP
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 23
Number of Cartesian basis functions: 23
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 44773.358078 1.202149
6717.199210 2.239250
1528.896033 3.789230
432.547466 5.729998
140.615052 7.113534
49.857637 6.030953
18.434975 2.128445
2 1 2s 86.533886 1.536501
26.624607 2.821403
4.495306 -2.560153
3 1 3s 2.103505 0.872313
1.010609 0.229953
4 1 3s 0.742244 0.569928
5 1 3s 0.216076 0.225874
6 1 2px 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
6 1 2py 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
6 1 2pz 394.475036 9.456760
93.137683 12.171647
29.519609 12.964511
10.781664 10.221548
4.162657 5.124066
7 1 3px 1.449932 2.267904
7 1 3py 1.449932 2.267904
7 1 3pz 1.449932 2.267904
8 1 3px 0.594929 0.744768
8 1 3py 0.594929 0.744768
8 1 3pz 0.594929 0.744768
9 1 3px 0.114679 0.095125
9 1 3py 0.114679 0.095125
9 1 3pz 0.114679 0.095125
10 1 3dx2 0.507409 0.502095
10 1 3dxy 0.507409 0.869655
10 1 3dxz 0.507409 0.869655
10 1 3dy2 0.507409 0.502095
10 1 3dyz 0.507409 0.869655
10 1 3dz2 0.507409 0.502095
Auxiliary Fit Basis Set GTH-def2-QZVP
Number of orbital shell sets: 19
Number of orbital shells: 20
Number of primitive Cartesian functions: 22
Number of Cartesian basis functions: 84
Number of spherical basis functions: 68
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 1.256768 0.294045
0.506394 -0.015884
0.238884 -0.207657
0.087337 -0.036225
1 2 3px 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 2 3py 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
1 2 3pz 1.256768 0.152274
0.506394 -0.154145
0.238884 -0.115581
0.087337 -0.028372
2 1 1s 5.725751 2.638059
3 1 1s 2.614652 1.465448
4 1 1s 1.175783 0.804740
5 1 1s 0.354323 0.327310
6 1 1s 0.162483 0.182397
7 1 1s 0.068332 0.095253
8 1 1px 2.009696 3.410776
8 1 1py 2.009696 3.410776
8 1 1pz 2.009696 3.410776
9 1 1px 0.923372 1.290212
9 1 1py 0.923372 1.290212
9 1 1pz 0.923372 1.290212
10 1 1px 0.345157 0.377104
10 1 1py 0.345157 0.377104
10 1 1pz 0.345157 0.377104
11 1 1px 0.136568 0.118339
11 1 1py 0.136568 0.118339
11 1 1pz 0.136568 0.118339
12 1 1px 0.052987 0.036237
12 1 1py 0.052987 0.036237
12 1 1pz 0.052987 0.036237
13 1 1dx2 2.645000 9.029306
13 1 1dxy 2.645000 15.639217
13 1 1dxz 2.645000 15.639217
13 1 1dy2 2.645000 9.029306
13 1 1dyz 2.645000 15.639217
13 1 1dz2 2.645000 9.029306
14 1 1dx2 0.608000 0.689034
14 1 1dxy 0.608000 1.193442
14 1 1dxz 0.608000 1.193442
14 1 1dy2 0.608000 0.689034
14 1 1dyz 0.608000 1.193442
14 1 1dz2 0.608000 0.689034
15 1 1dx2 0.272000 0.168618
15 1 1dxy 0.272000 0.292056
15 1 1dxz 0.272000 0.292056
15 1 1dy2 0.272000 0.168618
15 1 1dyz 0.272000 0.292056
15 1 1dz2 0.272000 0.168618
16 1 1dx2 0.113000 0.036249
16 1 1dxy 0.113000 0.062785
16 1 1dxz 0.113000 0.062785
16 1 1dy2 0.113000 0.036249
16 1 1dyz 0.113000 0.062785
16 1 1dz2 0.113000 0.036249
17 1 1fx3 0.212000 0.044896
17 1 1fx2y 0.212000 0.100391
17 1 1fx2z 0.212000 0.100391
17 1 1fxy2 0.212000 0.100391
17 1 1fxyz 0.212000 0.173882
17 1 1fxz2 0.212000 0.100391
17 1 1fy3 0.212000 0.044896
17 1 1fy2z 0.212000 0.100391
17 1 1fyz2 0.212000 0.100391
17 1 1fz3 0.212000 0.044896
18 1 1fx3 0.541000 0.369529
18 1 1fx2y 0.541000 0.826292
18 1 1fx2z 0.541000 0.826292
18 1 1fxy2 0.541000 0.826292
18 1 1fxyz 0.541000 1.431179
18 1 1fxz2 0.541000 0.826292
18 1 1fy3 0.541000 0.369529
18 1 1fy2z 0.541000 0.826292
18 1 1fyz2 0.541000 0.826292
18 1 1fz3 0.541000 0.369529
19 1 1gx4 0.461000 0.132316
19 1 1gx3y 0.461000 0.350076
19 1 1gx3z 0.461000 0.350076
19 1 1gx2y2 0.461000 0.451946
19 1 1gx2yz 0.461000 0.782793
19 1 1gx2z2 0.461000 0.451946
19 1 1gxy3 0.461000 0.350076
19 1 1gxy2z 0.461000 0.782793
19 1 1gxyz2 0.461000 0.782793
19 1 1gxz3 0.461000 0.350076
19 1 1gy4 0.461000 0.132316
19 1 1gy3z 0.461000 0.350076
19 1 1gy2z2 0.461000 0.451946
19 1 1gyz3 0.461000 0.350076
19 1 1gz4 0.461000 0.132316
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set pob-TZVP_soft
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 9
Number of Cartesian basis functions: 23
Number of spherical basis functions: 22
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 2s
3 1 3s 2.103505 0.872313
1.010609 0.229953
4 1 3s 0.742244 0.569928
5 1 3s 0.216076 0.225874
6 1 2px 4.162657 5.124066
6 1 2py 4.162657 5.124066
6 1 2pz 4.162657 5.124066
7 1 3px 1.449932 2.267904
7 1 3py 1.449932 2.267904
7 1 3pz 1.449932 2.267904
8 1 3px 0.594929 0.744768
8 1 3py 0.594929 0.744768
8 1 3pz 0.594929 0.744768
9 1 3px 0.114679 0.095125
9 1 3py 0.114679 0.095125
9 1 3pz 0.114679 0.095125
10 1 3dx2 0.507409 0.502095
10 1 3dxy 0.507409 0.869655
10 1 3dxz 0.507409 0.869655
10 1 3dy2 0.507409 0.502095
10 1 3dyz 0.507409 0.869655
10 1 3dz2 0.507409 0.502095
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 2.582645
Electronic configuration (s p d ...): 6 8 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 512
- Shell sets: 5120
- Shells: 5120
- Primitive Cartesian functions: 11776
- Cartesian basis functions: 11776
- Spherical basis functions: 11264
Maximum angular momentum of the orbital basis functions: 2
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 9729
- Shells: 10241
- Primitive Cartesian functions: 11267
- Cartesian basis functions: 43011
- Spherical basis functions: 34819
Maximum angular momentum 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 p 15 0.678860 0.678860 0.678860 15.00 30.9738
2 2 Si 14 2.036580 2.036580 4.752020 14.00 28.0855
3 2 Si 14 4.752020 2.036580 2.036580 14.00 28.0855
4 2 Si 14 2.036580 4.752020 2.036580 14.00 28.0855
5 2 Si 14 0.678860 3.394300 3.394300 14.00 28.0855
6 2 Si 14 3.394300 0.678860 3.394300 14.00 28.0855
7 2 Si 14 3.394300 3.394300 0.678860 14.00 28.0855
8 2 Si 14 4.752020 4.752020 4.752020 14.00 28.0855
9 2 Si 14 0.678860 0.678860 6.109740 14.00 28.0855
10 2 Si 14 2.036580 2.036580 10.182900 14.00 28.0855
11 2 Si 14 4.752020 2.036580 7.467460 14.00 28.0855
12 2 Si 14 2.036580 4.752020 7.467460 14.00 28.0855
13 2 Si 14 0.678860 3.394300 8.825180 14.00 28.0855
14 2 Si 14 3.394300 0.678860 8.825180 14.00 28.0855
15 2 Si 14 3.394300 3.394300 6.109740 14.00 28.0855
16 2 Si 14 4.752020 4.752020 10.182900 14.00 28.0855
17 2 Si 14 0.678860 0.678860 11.540620 14.00 28.0855
18 2 Si 14 2.036580 2.036580 15.613780 14.00 28.0855
19 2 Si 14 4.752020 2.036580 12.898340 14.00 28.0855
20 2 Si 14 2.036580 4.752020 12.898340 14.00 28.0855
21 2 Si 14 0.678860 3.394300 14.256060 14.00 28.0855
22 2 Si 14 3.394300 0.678860 14.256060 14.00 28.0855
23 2 Si 14 3.394300 3.394300 11.540620 14.00 28.0855
24 2 Si 14 4.752020 4.752020 15.613780 14.00 28.0855
25 2 Si 14 0.678860 0.678860 16.971500 14.00 28.0855
26 2 Si 14 2.036580 2.036580 21.044660 14.00 28.0855
27 2 Si 14 4.752020 2.036580 18.329220 14.00 28.0855
28 2 Si 14 2.036580 4.752020 18.329220 14.00 28.0855
29 2 Si 14 0.678860 3.394300 19.686940 14.00 28.0855
30 2 Si 14 3.394300 0.678860 19.686940 14.00 28.0855
31 2 Si 14 3.394300 3.394300 16.971500 14.00 28.0855
32 2 Si 14 4.752020 4.752020 21.044660 14.00 28.0855
33 2 Si 14 0.678860 6.109740 0.678860 14.00 28.0855
34 2 Si 14 2.036580 7.467460 4.752020 14.00 28.0855
35 2 Si 14 4.752020 7.467460 2.036580 14.00 28.0855
36 2 Si 14 2.036580 10.182900 2.036580 14.00 28.0855
37 2 Si 14 0.678860 8.825180 3.394300 14.00 28.0855
38 2 Si 14 3.394300 6.109740 3.394300 14.00 28.0855
39 2 Si 14 3.394300 8.825180 0.678860 14.00 28.0855
40 2 Si 14 4.752020 10.182900 4.752020 14.00 28.0855
41 2 Si 14 0.678860 6.109740 6.109740 14.00 28.0855
42 2 Si 14 2.036580 7.467460 10.182900 14.00 28.0855
43 2 Si 14 4.752020 7.467460 7.467460 14.00 28.0855
44 2 Si 14 2.036580 10.182900 7.467460 14.00 28.0855
45 2 Si 14 0.678860 8.825180 8.825180 14.00 28.0855
46 2 Si 14 3.394300 6.109740 8.825180 14.00 28.0855
47 2 Si 14 3.394300 8.825180 6.109740 14.00 28.0855
48 2 Si 14 4.752020 10.182900 10.182900 14.00 28.0855
49 2 Si 14 0.678860 6.109740 11.540620 14.00 28.0855
50 2 Si 14 2.036580 7.467460 15.613780 14.00 28.0855
51 2 Si 14 4.752020 7.467460 12.898340 14.00 28.0855
52 2 Si 14 2.036580 10.182900 12.898340 14.00 28.0855
53 2 Si 14 0.678860 8.825180 14.256060 14.00 28.0855
54 2 Si 14 3.394300 6.109740 14.256060 14.00 28.0855
55 2 Si 14 3.394300 8.825180 11.540620 14.00 28.0855
56 2 Si 14 4.752020 10.182900 15.613780 14.00 28.0855
57 2 Si 14 0.678860 6.109740 16.971500 14.00 28.0855
58 2 Si 14 2.036580 7.467460 21.044660 14.00 28.0855
59 2 Si 14 4.752020 7.467460 18.329220 14.00 28.0855
60 2 Si 14 2.036580 10.182900 18.329220 14.00 28.0855
61 2 Si 14 0.678860 8.825180 19.686940 14.00 28.0855
62 2 Si 14 3.394300 6.109740 19.686940 14.00 28.0855
63 2 Si 14 3.394300 8.825180 16.971500 14.00 28.0855
64 2 Si 14 4.752020 10.182900 21.044660 14.00 28.0855
65 2 Si 14 0.678860 11.540620 0.678860 14.00 28.0855
66 2 Si 14 2.036580 12.898340 4.752020 14.00 28.0855
67 2 Si 14 4.752020 12.898340 2.036580 14.00 28.0855
68 2 Si 14 2.036580 15.613780 2.036580 14.00 28.0855
69 2 Si 14 0.678860 14.256060 3.394300 14.00 28.0855
70 2 Si 14 3.394300 11.540620 3.394300 14.00 28.0855
71 2 Si 14 3.394300 14.256060 0.678860 14.00 28.0855
72 2 Si 14 4.752020 15.613780 4.752020 14.00 28.0855
73 2 Si 14 0.678860 11.540620 6.109740 14.00 28.0855
74 2 Si 14 2.036580 12.898340 10.182900 14.00 28.0855
75 2 Si 14 4.752020 12.898340 7.467460 14.00 28.0855
76 2 Si 14 2.036580 15.613780 7.467460 14.00 28.0855
77 2 Si 14 0.678860 14.256060 8.825180 14.00 28.0855
78 2 Si 14 3.394300 11.540620 8.825180 14.00 28.0855
79 2 Si 14 3.394300 14.256060 6.109740 14.00 28.0855
80 2 Si 14 4.752020 15.613780 10.182900 14.00 28.0855
81 2 Si 14 0.678860 11.540620 11.540620 14.00 28.0855
82 2 Si 14 2.036580 12.898340 15.613780 14.00 28.0855
83 2 Si 14 4.752020 12.898340 12.898340 14.00 28.0855
84 2 Si 14 2.036580 15.613780 12.898340 14.00 28.0855
85 2 Si 14 0.678860 14.256060 14.256060 14.00 28.0855
86 2 Si 14 3.394300 11.540620 14.256060 14.00 28.0855
87 2 Si 14 3.394300 14.256060 11.540620 14.00 28.0855
88 2 Si 14 4.752020 15.613780 15.613780 14.00 28.0855
89 2 Si 14 0.678860 11.540620 16.971500 14.00 28.0855
90 2 Si 14 2.036580 12.898340 21.044660 14.00 28.0855
91 2 Si 14 4.752020 12.898340 18.329220 14.00 28.0855
92 2 Si 14 2.036580 15.613780 18.329220 14.00 28.0855
93 2 Si 14 0.678860 14.256060 19.686940 14.00 28.0855
94 2 Si 14 3.394300 11.540620 19.686940 14.00 28.0855
95 2 Si 14 3.394300 14.256060 16.971500 14.00 28.0855
96 2 Si 14 4.752020 15.613780 21.044660 14.00 28.0855
97 2 Si 14 0.678860 16.971500 0.678860 14.00 28.0855
98 2 Si 14 2.036580 18.329220 4.752020 14.00 28.0855
99 2 Si 14 4.752020 18.329220 2.036580 14.00 28.0855
100 2 Si 14 2.036580 21.044660 2.036580 14.00 28.0855
101 2 Si 14 0.678860 19.686940 3.394300 14.00 28.0855
102 2 Si 14 3.394300 16.971500 3.394300 14.00 28.0855
103 2 Si 14 3.394300 19.686940 0.678860 14.00 28.0855
104 2 Si 14 4.752020 21.044660 4.752020 14.00 28.0855
105 2 Si 14 0.678860 16.971500 6.109740 14.00 28.0855
106 2 Si 14 2.036580 18.329220 10.182900 14.00 28.0855
107 2 Si 14 4.752020 18.329220 7.467460 14.00 28.0855
108 2 Si 14 2.036580 21.044660 7.467460 14.00 28.0855
109 2 Si 14 0.678860 19.686940 8.825180 14.00 28.0855
110 2 Si 14 3.394300 16.971500 8.825180 14.00 28.0855
111 2 Si 14 3.394300 19.686940 6.109740 14.00 28.0855
112 2 Si 14 4.752020 21.044660 10.182900 14.00 28.0855
113 2 Si 14 0.678860 16.971500 11.540620 14.00 28.0855
114 2 Si 14 2.036580 18.329220 15.613780 14.00 28.0855
115 2 Si 14 4.752020 18.329220 12.898340 14.00 28.0855
116 2 Si 14 2.036580 21.044660 12.898340 14.00 28.0855
117 2 Si 14 0.678860 19.686940 14.256060 14.00 28.0855
118 2 Si 14 3.394300 16.971500 14.256060 14.00 28.0855
119 2 Si 14 3.394300 19.686940 11.540620 14.00 28.0855
120 2 Si 14 4.752020 21.044660 15.613780 14.00 28.0855
121 2 Si 14 0.678860 16.971500 16.971500 14.00 28.0855
122 2 Si 14 2.036580 18.329220 21.044660 14.00 28.0855
123 2 Si 14 4.752020 18.329220 18.329220 14.00 28.0855
124 2 Si 14 2.036580 21.044660 18.329220 14.00 28.0855
125 2 Si 14 0.678860 19.686940 19.686940 14.00 28.0855
126 2 Si 14 3.394300 16.971500 19.686940 14.00 28.0855
127 2 Si 14 3.394300 19.686940 16.971500 14.00 28.0855
128 2 Si 14 4.752020 21.044660 21.044660 14.00 28.0855
129 2 Si 14 6.109740 0.678860 0.678860 14.00 28.0855
130 2 Si 14 7.467460 2.036580 4.752020 14.00 28.0855
131 2 Si 14 10.182900 2.036580 2.036580 14.00 28.0855
132 2 Si 14 7.467460 4.752020 2.036580 14.00 28.0855
133 2 Si 14 6.109740 3.394300 3.394300 14.00 28.0855
134 2 Si 14 8.825180 0.678860 3.394300 14.00 28.0855
135 2 Si 14 8.825180 3.394300 0.678860 14.00 28.0855
136 2 Si 14 10.182900 4.752020 4.752020 14.00 28.0855
137 2 Si 14 6.109740 0.678860 6.109740 14.00 28.0855
138 2 Si 14 7.467460 2.036580 10.182900 14.00 28.0855
139 2 Si 14 10.182900 2.036580 7.467460 14.00 28.0855
140 2 Si 14 7.467460 4.752020 7.467460 14.00 28.0855
141 2 Si 14 6.109740 3.394300 8.825180 14.00 28.0855
142 2 Si 14 8.825180 0.678860 8.825180 14.00 28.0855
143 2 Si 14 8.825180 3.394300 6.109740 14.00 28.0855
144 2 Si 14 10.182900 4.752020 10.182900 14.00 28.0855
145 2 Si 14 6.109740 0.678860 11.540620 14.00 28.0855
146 2 Si 14 7.467460 2.036580 15.613780 14.00 28.0855
147 2 Si 14 10.182900 2.036580 12.898340 14.00 28.0855
148 2 Si 14 7.467460 4.752020 12.898340 14.00 28.0855
149 2 Si 14 6.109740 3.394300 14.256060 14.00 28.0855
150 2 Si 14 8.825180 0.678860 14.256060 14.00 28.0855
151 2 Si 14 8.825180 3.394300 11.540620 14.00 28.0855
152 2 Si 14 10.182900 4.752020 15.613780 14.00 28.0855
153 2 Si 14 6.109740 0.678860 16.971500 14.00 28.0855
154 2 Si 14 7.467460 2.036580 21.044660 14.00 28.0855
155 2 Si 14 10.182900 2.036580 18.329220 14.00 28.0855
156 2 Si 14 7.467460 4.752020 18.329220 14.00 28.0855
157 2 Si 14 6.109740 3.394300 19.686940 14.00 28.0855
158 2 Si 14 8.825180 0.678860 19.686940 14.00 28.0855
159 2 Si 14 8.825180 3.394300 16.971500 14.00 28.0855
160 2 Si 14 10.182900 4.752020 21.044660 14.00 28.0855
161 2 Si 14 6.109740 6.109740 0.678860 14.00 28.0855
162 2 Si 14 7.467460 7.467460 4.752020 14.00 28.0855
163 2 Si 14 10.182900 7.467460 2.036580 14.00 28.0855
164 2 Si 14 7.467460 10.182900 2.036580 14.00 28.0855
165 2 Si 14 6.109740 8.825180 3.394300 14.00 28.0855
166 2 Si 14 8.825180 6.109740 3.394300 14.00 28.0855
167 2 Si 14 8.825180 8.825180 0.678860 14.00 28.0855
168 2 Si 14 10.182900 10.182900 4.752020 14.00 28.0855
169 2 Si 14 6.109740 6.109740 6.109740 14.00 28.0855
170 2 Si 14 7.467460 7.467460 10.182900 14.00 28.0855
171 2 Si 14 10.182900 7.467460 7.467460 14.00 28.0855
172 2 Si 14 7.467460 10.182900 7.467460 14.00 28.0855
173 2 Si 14 6.109740 8.825180 8.825180 14.00 28.0855
174 2 Si 14 8.825180 6.109740 8.825180 14.00 28.0855
175 2 Si 14 8.825180 8.825180 6.109740 14.00 28.0855
176 2 Si 14 10.182900 10.182900 10.182900 14.00 28.0855
177 2 Si 14 6.109740 6.109740 11.540620 14.00 28.0855
178 2 Si 14 7.467460 7.467460 15.613780 14.00 28.0855
179 2 Si 14 10.182900 7.467460 12.898340 14.00 28.0855
180 2 Si 14 7.467460 10.182900 12.898340 14.00 28.0855
181 2 Si 14 6.109740 8.825180 14.256060 14.00 28.0855
182 2 Si 14 8.825180 6.109740 14.256060 14.00 28.0855
183 2 Si 14 8.825180 8.825180 11.540620 14.00 28.0855
184 2 Si 14 10.182900 10.182900 15.613780 14.00 28.0855
185 2 Si 14 6.109740 6.109740 16.971500 14.00 28.0855
186 2 Si 14 7.467460 7.467460 21.044660 14.00 28.0855
187 2 Si 14 10.182900 7.467460 18.329220 14.00 28.0855
188 2 Si 14 7.467460 10.182900 18.329220 14.00 28.0855
189 2 Si 14 6.109740 8.825180 19.686940 14.00 28.0855
190 2 Si 14 8.825180 6.109740 19.686940 14.00 28.0855
191 2 Si 14 8.825180 8.825180 16.971500 14.00 28.0855
192 2 Si 14 10.182900 10.182900 21.044660 14.00 28.0855
193 2 Si 14 6.109740 11.540620 0.678860 14.00 28.0855
194 2 Si 14 7.467460 12.898340 4.752020 14.00 28.0855
195 2 Si 14 10.182900 12.898340 2.036580 14.00 28.0855
196 2 Si 14 7.467460 15.613780 2.036580 14.00 28.0855
197 2 Si 14 6.109740 14.256060 3.394300 14.00 28.0855
198 2 Si 14 8.825180 11.540620 3.394300 14.00 28.0855
199 2 Si 14 8.825180 14.256060 0.678860 14.00 28.0855
200 2 Si 14 10.182900 15.613780 4.752020 14.00 28.0855
201 2 Si 14 6.109740 11.540620 6.109740 14.00 28.0855
202 2 Si 14 7.467460 12.898340 10.182900 14.00 28.0855
203 2 Si 14 10.182900 12.898340 7.467460 14.00 28.0855
204 2 Si 14 7.467460 15.613780 7.467460 14.00 28.0855
205 2 Si 14 6.109740 14.256060 8.825180 14.00 28.0855
206 2 Si 14 8.825180 11.540620 8.825180 14.00 28.0855
207 2 Si 14 8.825180 14.256060 6.109740 14.00 28.0855
208 2 Si 14 10.182900 15.613780 10.182900 14.00 28.0855
209 2 Si 14 6.109740 11.540620 11.540620 14.00 28.0855
210 2 Si 14 7.467460 12.898340 15.613780 14.00 28.0855
211 2 Si 14 10.182900 12.898340 12.898340 14.00 28.0855
212 2 Si 14 7.467460 15.613780 12.898340 14.00 28.0855
213 2 Si 14 6.109740 14.256060 14.256060 14.00 28.0855
214 2 Si 14 8.825180 11.540620 14.256060 14.00 28.0855
215 2 Si 14 8.825180 14.256060 11.540620 14.00 28.0855
216 2 Si 14 10.182900 15.613780 15.613780 14.00 28.0855
217 2 Si 14 6.109740 11.540620 16.971500 14.00 28.0855
218 2 Si 14 7.467460 12.898340 21.044660 14.00 28.0855
219 2 Si 14 10.182900 12.898340 18.329220 14.00 28.0855
220 2 Si 14 7.467460 15.613780 18.329220 14.00 28.0855
221 2 Si 14 6.109740 14.256060 19.686940 14.00 28.0855
222 2 Si 14 8.825180 11.540620 19.686940 14.00 28.0855
223 2 Si 14 8.825180 14.256060 16.971500 14.00 28.0855
224 2 Si 14 10.182900 15.613780 21.044660 14.00 28.0855
225 2 Si 14 6.109740 16.971500 0.678860 14.00 28.0855
226 2 Si 14 7.467460 18.329220 4.752020 14.00 28.0855
227 2 Si 14 10.182900 18.329220 2.036580 14.00 28.0855
228 2 Si 14 7.467460 21.044660 2.036580 14.00 28.0855
229 2 Si 14 6.109740 19.686940 3.394300 14.00 28.0855
230 2 Si 14 8.825180 16.971500 3.394300 14.00 28.0855
231 2 Si 14 8.825180 19.686940 0.678860 14.00 28.0855
232 2 Si 14 10.182900 21.044660 4.752020 14.00 28.0855
233 2 Si 14 6.109740 16.971500 6.109740 14.00 28.0855
234 2 Si 14 7.467460 18.329220 10.182900 14.00 28.0855
235 2 Si 14 10.182900 18.329220 7.467460 14.00 28.0855
236 2 Si 14 7.467460 21.044660 7.467460 14.00 28.0855
237 2 Si 14 6.109740 19.686940 8.825180 14.00 28.0855
238 2 Si 14 8.825180 16.971500 8.825180 14.00 28.0855
239 2 Si 14 8.825180 19.686940 6.109740 14.00 28.0855
240 2 Si 14 10.182900 21.044660 10.182900 14.00 28.0855
241 2 Si 14 6.109740 16.971500 11.540620 14.00 28.0855
242 2 Si 14 7.467460 18.329220 15.613780 14.00 28.0855
243 2 Si 14 10.182900 18.329220 12.898340 14.00 28.0855
244 2 Si 14 7.467460 21.044660 12.898340 14.00 28.0855
245 2 Si 14 6.109740 19.686940 14.256060 14.00 28.0855
246 2 Si 14 8.825180 16.971500 14.256060 14.00 28.0855
247 2 Si 14 8.825180 19.686940 11.540620 14.00 28.0855
248 2 Si 14 10.182900 21.044660 15.613780 14.00 28.0855
249 2 Si 14 6.109740 16.971500 16.971500 14.00 28.0855
250 2 Si 14 7.467460 18.329220 21.044660 14.00 28.0855
251 2 Si 14 10.182900 18.329220 18.329220 14.00 28.0855
252 2 Si 14 7.467460 21.044660 18.329220 14.00 28.0855
253 2 Si 14 6.109740 19.686940 19.686940 14.00 28.0855
254 2 Si 14 8.825180 16.971500 19.686940 14.00 28.0855
255 2 Si 14 8.825180 19.686940 16.971500 14.00 28.0855
256 2 Si 14 10.182900 21.044660 21.044660 14.00 28.0855
257 2 Si 14 11.540620 0.678860 0.678860 14.00 28.0855
258 2 Si 14 12.898340 2.036580 4.752020 14.00 28.0855
259 2 Si 14 15.613780 2.036580 2.036580 14.00 28.0855
260 2 Si 14 12.898340 4.752020 2.036580 14.00 28.0855
261 2 Si 14 11.540620 3.394300 3.394300 14.00 28.0855
262 2 Si 14 14.256060 0.678860 3.394300 14.00 28.0855
263 2 Si 14 14.256060 3.394300 0.678860 14.00 28.0855
264 2 Si 14 15.613780 4.752020 4.752020 14.00 28.0855
265 2 Si 14 11.540620 0.678860 6.109740 14.00 28.0855
266 2 Si 14 12.898340 2.036580 10.182900 14.00 28.0855
267 2 Si 14 15.613780 2.036580 7.467460 14.00 28.0855
268 2 Si 14 12.898340 4.752020 7.467460 14.00 28.0855
269 2 Si 14 11.540620 3.394300 8.825180 14.00 28.0855
270 2 Si 14 14.256060 0.678860 8.825180 14.00 28.0855
271 2 Si 14 14.256060 3.394300 6.109740 14.00 28.0855
272 2 Si 14 15.613780 4.752020 10.182900 14.00 28.0855
273 2 Si 14 11.540620 0.678860 11.540620 14.00 28.0855
274 2 Si 14 12.898340 2.036580 15.613780 14.00 28.0855
275 2 Si 14 15.613780 2.036580 12.898340 14.00 28.0855
276 2 Si 14 12.898340 4.752020 12.898340 14.00 28.0855
277 2 Si 14 11.540620 3.394300 14.256060 14.00 28.0855
278 2 Si 14 14.256060 0.678860 14.256060 14.00 28.0855
279 2 Si 14 14.256060 3.394300 11.540620 14.00 28.0855
280 2 Si 14 15.613780 4.752020 15.613780 14.00 28.0855
281 2 Si 14 11.540620 0.678860 16.971500 14.00 28.0855
282 2 Si 14 12.898340 2.036580 21.044660 14.00 28.0855
283 2 Si 14 15.613780 2.036580 18.329220 14.00 28.0855
284 2 Si 14 12.898340 4.752020 18.329220 14.00 28.0855
285 2 Si 14 11.540620 3.394300 19.686940 14.00 28.0855
286 2 Si 14 14.256060 0.678860 19.686940 14.00 28.0855
287 2 Si 14 14.256060 3.394300 16.971500 14.00 28.0855
288 2 Si 14 15.613780 4.752020 21.044660 14.00 28.0855
289 2 Si 14 11.540620 6.109740 0.678860 14.00 28.0855
290 2 Si 14 12.898340 7.467460 4.752020 14.00 28.0855
291 2 Si 14 15.613780 7.467460 2.036580 14.00 28.0855
292 2 Si 14 12.898340 10.182900 2.036580 14.00 28.0855
293 2 Si 14 11.540620 8.825180 3.394300 14.00 28.0855
294 2 Si 14 14.256060 6.109740 3.394300 14.00 28.0855
295 2 Si 14 14.256060 8.825180 0.678860 14.00 28.0855
296 2 Si 14 15.613780 10.182900 4.752020 14.00 28.0855
297 2 Si 14 11.540620 6.109740 6.109740 14.00 28.0855
298 2 Si 14 12.898340 7.467460 10.182900 14.00 28.0855
299 2 Si 14 15.613780 7.467460 7.467460 14.00 28.0855
300 2 Si 14 12.898340 10.182900 7.467460 14.00 28.0855
301 2 Si 14 11.540620 8.825180 8.825180 14.00 28.0855
302 2 Si 14 14.256060 6.109740 8.825180 14.00 28.0855
303 2 Si 14 14.256060 8.825180 6.109740 14.00 28.0855
304 2 Si 14 15.613780 10.182900 10.182900 14.00 28.0855
305 2 Si 14 11.540620 6.109740 11.540620 14.00 28.0855
306 2 Si 14 12.898340 7.467460 15.613780 14.00 28.0855
307 2 Si 14 15.613780 7.467460 12.898340 14.00 28.0855
308 2 Si 14 12.898340 10.182900 12.898340 14.00 28.0855
309 2 Si 14 11.540620 8.825180 14.256060 14.00 28.0855
310 2 Si 14 14.256060 6.109740 14.256060 14.00 28.0855
311 2 Si 14 14.256060 8.825180 11.540620 14.00 28.0855
312 2 Si 14 15.613780 10.182900 15.613780 14.00 28.0855
313 2 Si 14 11.540620 6.109740 16.971500 14.00 28.0855
314 2 Si 14 12.898340 7.467460 21.044660 14.00 28.0855
315 2 Si 14 15.613780 7.467460 18.329220 14.00 28.0855
316 2 Si 14 12.898340 10.182900 18.329220 14.00 28.0855
317 2 Si 14 11.540620 8.825180 19.686940 14.00 28.0855
318 2 Si 14 14.256060 6.109740 19.686940 14.00 28.0855
319 2 Si 14 14.256060 8.825180 16.971500 14.00 28.0855
320 2 Si 14 15.613780 10.182900 21.044660 14.00 28.0855
321 2 Si 14 11.540620 11.540620 0.678860 14.00 28.0855
322 2 Si 14 12.898340 12.898340 4.752020 14.00 28.0855
323 2 Si 14 15.613780 12.898340 2.036580 14.00 28.0855
324 2 Si 14 12.898340 15.613780 2.036580 14.00 28.0855
325 2 Si 14 11.540620 14.256060 3.394300 14.00 28.0855
326 2 Si 14 14.256060 11.540620 3.394300 14.00 28.0855
327 2 Si 14 14.256060 14.256060 0.678860 14.00 28.0855
328 2 Si 14 15.613780 15.613780 4.752020 14.00 28.0855
329 2 Si 14 11.540620 11.540620 6.109740 14.00 28.0855
330 2 Si 14 12.898340 12.898340 10.182900 14.00 28.0855
331 2 Si 14 15.613780 12.898340 7.467460 14.00 28.0855
332 2 Si 14 12.898340 15.613780 7.467460 14.00 28.0855
333 2 Si 14 11.540620 14.256060 8.825180 14.00 28.0855
334 2 Si 14 14.256060 11.540620 8.825180 14.00 28.0855
335 2 Si 14 14.256060 14.256060 6.109740 14.00 28.0855
336 2 Si 14 15.613780 15.613780 10.182900 14.00 28.0855
337 2 Si 14 11.540620 11.540620 11.540620 14.00 28.0855
338 2 Si 14 12.898340 12.898340 15.613780 14.00 28.0855
339 2 Si 14 15.613780 12.898340 12.898340 14.00 28.0855
340 2 Si 14 12.898340 15.613780 12.898340 14.00 28.0855
341 2 Si 14 11.540620 14.256060 14.256060 14.00 28.0855
342 2 Si 14 14.256060 11.540620 14.256060 14.00 28.0855
343 2 Si 14 14.256060 14.256060 11.540620 14.00 28.0855
344 2 Si 14 15.613780 15.613780 15.613780 14.00 28.0855
345 2 Si 14 11.540620 11.540620 16.971500 14.00 28.0855
346 2 Si 14 12.898340 12.898340 21.044660 14.00 28.0855
347 2 Si 14 15.613780 12.898340 18.329220 14.00 28.0855
348 2 Si 14 12.898340 15.613780 18.329220 14.00 28.0855
349 2 Si 14 11.540620 14.256060 19.686940 14.00 28.0855
350 2 Si 14 14.256060 11.540620 19.686940 14.00 28.0855
351 2 Si 14 14.256060 14.256060 16.971500 14.00 28.0855
352 2 Si 14 15.613780 15.613780 21.044660 14.00 28.0855
353 2 Si 14 11.540620 16.971500 0.678860 14.00 28.0855
354 2 Si 14 12.898340 18.329220 4.752020 14.00 28.0855
355 2 Si 14 15.613780 18.329220 2.036580 14.00 28.0855
356 2 Si 14 12.898340 21.044660 2.036580 14.00 28.0855
357 2 Si 14 11.540620 19.686940 3.394300 14.00 28.0855
358 2 Si 14 14.256060 16.971500 3.394300 14.00 28.0855
359 2 Si 14 14.256060 19.686940 0.678860 14.00 28.0855
360 2 Si 14 15.613780 21.044660 4.752020 14.00 28.0855
361 2 Si 14 11.540620 16.971500 6.109740 14.00 28.0855
362 2 Si 14 12.898340 18.329220 10.182900 14.00 28.0855
363 2 Si 14 15.613780 18.329220 7.467460 14.00 28.0855
364 2 Si 14 12.898340 21.044660 7.467460 14.00 28.0855
365 2 Si 14 11.540620 19.686940 8.825180 14.00 28.0855
366 2 Si 14 14.256060 16.971500 8.825180 14.00 28.0855
367 2 Si 14 14.256060 19.686940 6.109740 14.00 28.0855
368 2 Si 14 15.613780 21.044660 10.182900 14.00 28.0855
369 2 Si 14 11.540620 16.971500 11.540620 14.00 28.0855
370 2 Si 14 12.898340 18.329220 15.613780 14.00 28.0855
371 2 Si 14 15.613780 18.329220 12.898340 14.00 28.0855
372 2 Si 14 12.898340 21.044660 12.898340 14.00 28.0855
373 2 Si 14 11.540620 19.686940 14.256060 14.00 28.0855
374 2 Si 14 14.256060 16.971500 14.256060 14.00 28.0855
375 2 Si 14 14.256060 19.686940 11.540620 14.00 28.0855
376 2 Si 14 15.613780 21.044660 15.613780 14.00 28.0855
377 2 Si 14 11.540620 16.971500 16.971500 14.00 28.0855
378 2 Si 14 12.898340 18.329220 21.044660 14.00 28.0855
379 2 Si 14 15.613780 18.329220 18.329220 14.00 28.0855
380 2 Si 14 12.898340 21.044660 18.329220 14.00 28.0855
381 2 Si 14 11.540620 19.686940 19.686940 14.00 28.0855
382 2 Si 14 14.256060 16.971500 19.686940 14.00 28.0855
383 2 Si 14 14.256060 19.686940 16.971500 14.00 28.0855
384 2 Si 14 15.613780 21.044660 21.044660 14.00 28.0855
385 2 Si 14 16.971500 0.678860 0.678860 14.00 28.0855
386 2 Si 14 18.329220 2.036580 4.752020 14.00 28.0855
387 2 Si 14 21.044660 2.036580 2.036580 14.00 28.0855
388 2 Si 14 18.329220 4.752020 2.036580 14.00 28.0855
389 2 Si 14 16.971500 3.394300 3.394300 14.00 28.0855
390 2 Si 14 19.686940 0.678860 3.394300 14.00 28.0855
391 2 Si 14 19.686940 3.394300 0.678860 14.00 28.0855
392 2 Si 14 21.044660 4.752020 4.752020 14.00 28.0855
393 2 Si 14 16.971500 0.678860 6.109740 14.00 28.0855
394 2 Si 14 18.329220 2.036580 10.182900 14.00 28.0855
395 2 Si 14 21.044660 2.036580 7.467460 14.00 28.0855
396 2 Si 14 18.329220 4.752020 7.467460 14.00 28.0855
397 2 Si 14 16.971500 3.394300 8.825180 14.00 28.0855
398 2 Si 14 19.686940 0.678860 8.825180 14.00 28.0855
399 2 Si 14 19.686940 3.394300 6.109740 14.00 28.0855
400 2 Si 14 21.044660 4.752020 10.182900 14.00 28.0855
401 2 Si 14 16.971500 0.678860 11.540620 14.00 28.0855
402 2 Si 14 18.329220 2.036580 15.613780 14.00 28.0855
403 2 Si 14 21.044660 2.036580 12.898340 14.00 28.0855
404 2 Si 14 18.329220 4.752020 12.898340 14.00 28.0855
405 2 Si 14 16.971500 3.394300 14.256060 14.00 28.0855
406 2 Si 14 19.686940 0.678860 14.256060 14.00 28.0855
407 2 Si 14 19.686940 3.394300 11.540620 14.00 28.0855
408 2 Si 14 21.044660 4.752020 15.613780 14.00 28.0855
409 2 Si 14 16.971500 0.678860 16.971500 14.00 28.0855
410 2 Si 14 18.329220 2.036580 21.044660 14.00 28.0855
411 2 Si 14 21.044660 2.036580 18.329220 14.00 28.0855
412 2 Si 14 18.329220 4.752020 18.329220 14.00 28.0855
413 2 Si 14 16.971500 3.394300 19.686940 14.00 28.0855
414 2 Si 14 19.686940 0.678860 19.686940 14.00 28.0855
415 2 Si 14 19.686940 3.394300 16.971500 14.00 28.0855
416 2 Si 14 21.044660 4.752020 21.044660 14.00 28.0855
417 2 Si 14 16.971500 6.109740 0.678860 14.00 28.0855
418 2 Si 14 18.329220 7.467460 4.752020 14.00 28.0855
419 2 Si 14 21.044660 7.467460 2.036580 14.00 28.0855
420 2 Si 14 18.329220 10.182900 2.036580 14.00 28.0855
421 2 Si 14 16.971500 8.825180 3.394300 14.00 28.0855
422 2 Si 14 19.686940 6.109740 3.394300 14.00 28.0855
423 2 Si 14 19.686940 8.825180 0.678860 14.00 28.0855
424 2 Si 14 21.044660 10.182900 4.752020 14.00 28.0855
425 2 Si 14 16.971500 6.109740 6.109740 14.00 28.0855
426 2 Si 14 18.329220 7.467460 10.182900 14.00 28.0855
427 2 Si 14 21.044660 7.467460 7.467460 14.00 28.0855
428 2 Si 14 18.329220 10.182900 7.467460 14.00 28.0855
429 2 Si 14 16.971500 8.825180 8.825180 14.00 28.0855
430 2 Si 14 19.686940 6.109740 8.825180 14.00 28.0855
431 2 Si 14 19.686940 8.825180 6.109740 14.00 28.0855
432 2 Si 14 21.044660 10.182900 10.182900 14.00 28.0855
433 2 Si 14 16.971500 6.109740 11.540620 14.00 28.0855
434 2 Si 14 18.329220 7.467460 15.613780 14.00 28.0855
435 2 Si 14 21.044660 7.467460 12.898340 14.00 28.0855
436 2 Si 14 18.329220 10.182900 12.898340 14.00 28.0855
437 2 Si 14 16.971500 8.825180 14.256060 14.00 28.0855
438 2 Si 14 19.686940 6.109740 14.256060 14.00 28.0855
439 2 Si 14 19.686940 8.825180 11.540620 14.00 28.0855
440 2 Si 14 21.044660 10.182900 15.613780 14.00 28.0855
441 2 Si 14 16.971500 6.109740 16.971500 14.00 28.0855
442 2 Si 14 18.329220 7.467460 21.044660 14.00 28.0855
443 2 Si 14 21.044660 7.467460 18.329220 14.00 28.0855
444 2 Si 14 18.329220 10.182900 18.329220 14.00 28.0855
445 2 Si 14 16.971500 8.825180 19.686940 14.00 28.0855
446 2 Si 14 19.686940 6.109740 19.686940 14.00 28.0855
447 2 Si 14 19.686940 8.825180 16.971500 14.00 28.0855
448 2 Si 14 21.044660 10.182900 21.044660 14.00 28.0855
449 2 Si 14 16.971500 11.540620 0.678860 14.00 28.0855
450 2 Si 14 18.329220 12.898340 4.752020 14.00 28.0855
451 2 Si 14 21.044660 12.898340 2.036580 14.00 28.0855
452 2 Si 14 18.329220 15.613780 2.036580 14.00 28.0855
453 2 Si 14 16.971500 14.256060 3.394300 14.00 28.0855
454 2 Si 14 19.686940 11.540620 3.394300 14.00 28.0855
455 2 Si 14 19.686940 14.256060 0.678860 14.00 28.0855
456 2 Si 14 21.044660 15.613780 4.752020 14.00 28.0855
457 2 Si 14 16.971500 11.540620 6.109740 14.00 28.0855
458 2 Si 14 18.329220 12.898340 10.182900 14.00 28.0855
459 2 Si 14 21.044660 12.898340 7.467460 14.00 28.0855
460 2 Si 14 18.329220 15.613780 7.467460 14.00 28.0855
461 2 Si 14 16.971500 14.256060 8.825180 14.00 28.0855
462 2 Si 14 19.686940 11.540620 8.825180 14.00 28.0855
463 2 Si 14 19.686940 14.256060 6.109740 14.00 28.0855
464 2 Si 14 21.044660 15.613780 10.182900 14.00 28.0855
465 2 Si 14 16.971500 11.540620 11.540620 14.00 28.0855
466 2 Si 14 18.329220 12.898340 15.613780 14.00 28.0855
467 2 Si 14 21.044660 12.898340 12.898340 14.00 28.0855
468 2 Si 14 18.329220 15.613780 12.898340 14.00 28.0855
469 2 Si 14 16.971500 14.256060 14.256060 14.00 28.0855
470 2 Si 14 19.686940 11.540620 14.256060 14.00 28.0855
471 2 Si 14 19.686940 14.256060 11.540620 14.00 28.0855
472 2 Si 14 21.044660 15.613780 15.613780 14.00 28.0855
473 2 Si 14 16.971500 11.540620 16.971500 14.00 28.0855
474 2 Si 14 18.329220 12.898340 21.044660 14.00 28.0855
475 2 Si 14 21.044660 12.898340 18.329220 14.00 28.0855
476 2 Si 14 18.329220 15.613780 18.329220 14.00 28.0855
477 2 Si 14 16.971500 14.256060 19.686940 14.00 28.0855
478 2 Si 14 19.686940 11.540620 19.686940 14.00 28.0855
479 2 Si 14 19.686940 14.256060 16.971500 14.00 28.0855
480 2 Si 14 21.044660 15.613780 21.044660 14.00 28.0855
481 2 Si 14 16.971500 16.971500 0.678860 14.00 28.0855
482 2 Si 14 18.329220 18.329220 4.752020 14.00 28.0855
483 2 Si 14 21.044660 18.329220 2.036580 14.00 28.0855
484 2 Si 14 18.329220 21.044660 2.036580 14.00 28.0855
485 2 Si 14 16.971500 19.686940 3.394300 14.00 28.0855
486 2 Si 14 19.686940 16.971500 3.394300 14.00 28.0855
487 2 Si 14 19.686940 19.686940 0.678860 14.00 28.0855
488 2 Si 14 21.044660 21.044660 4.752020 14.00 28.0855
489 2 Si 14 16.971500 16.971500 6.109740 14.00 28.0855
490 2 Si 14 18.329220 18.329220 10.182900 14.00 28.0855
491 2 Si 14 21.044660 18.329220 7.467460 14.00 28.0855
492 2 Si 14 18.329220 21.044660 7.467460 14.00 28.0855
493 2 Si 14 16.971500 19.686940 8.825180 14.00 28.0855
494 2 Si 14 19.686940 16.971500 8.825180 14.00 28.0855
495 2 Si 14 19.686940 19.686940 6.109740 14.00 28.0855
496 2 Si 14 21.044660 21.044660 10.182900 14.00 28.0855
497 2 Si 14 16.971500 16.971500 11.540620 14.00 28.0855
498 2 Si 14 18.329220 18.329220 15.613780 14.00 28.0855
499 2 Si 14 21.044660 18.329220 12.898340 14.00 28.0855
500 2 Si 14 18.329220 21.044660 12.898340 14.00 28.0855
501 2 Si 14 16.971500 19.686940 14.256060 14.00 28.0855
502 2 Si 14 19.686940 16.971500 14.256060 14.00 28.0855
503 2 Si 14 19.686940 19.686940 11.540620 14.00 28.0855
504 2 Si 14 21.044660 21.044660 15.613780 14.00 28.0855
505 2 Si 14 16.971500 16.971500 16.971500 14.00 28.0855
506 2 Si 14 18.329220 18.329220 21.044660 14.00 28.0855
507 2 Si 14 21.044660 18.329220 18.329220 14.00 28.0855
508 2 Si 14 18.329220 21.044660 18.329220 14.00 28.0855
509 2 Si 14 16.971500 19.686940 19.686940 14.00 28.0855
510 2 Si 14 19.686940 16.971500 19.686940 14.00 28.0855
511 2 Si 14 19.686940 19.686940 16.971500 14.00 28.0855
512 2 Si 14 21.044660 21.044660 21.044660 14.00 28.0855
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 3.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 3.00E-06
max_scf 20
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 175.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -128 127 Points: 256
PW_GRID| Bounds 2 -128 127 Points: 256
PW_GRID| Bounds 3 -128 127 Points: 256
PW_GRID| Volume element (a.u.^3) 0.4124E-02 Volume (a.u.^3) 69181.0583
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 349525.3 349696 349440
PW_GRID| G-Rays 1365.3 1366 1365
PW_GRID| Real Space Points 349525.3 393216 327680
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 58.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 69181.0583
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 62208.0 62640 61920
PW_GRID| G-Rays 432.0 435 430
PW_GRID| Real Space Points 62208.0 62208 62208
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 19.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 40 Points: 81
PW_GRID| Bounds 2 -40 40 Points: 81
PW_GRID| Bounds 3 -40 40 Points: 81
PW_GRID| Volume element (a.u.^3) 0.1302 Volume (a.u.^3) 69181.0583
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 11071.7 11259 10935
PW_GRID| G-Rays 136.7 139 135
PW_GRID| Real Space Points 11071.7 13122 6561
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 48 processors
PW_GRID| Real space group dimensions 48 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 6.5
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -24 23 Points: 48
PW_GRID| Bounds 2 -24 23 Points: 48
PW_GRID| Bounds 3 -24 23 Points: 48
PW_GRID| Volume element (a.u.^3) 0.6256 Volume (a.u.^3) 69181.0583
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2304.0 2448 2208
PW_GRID| G-Rays 48.0 51 46
PW_GRID| Real Space Points 2304.0 2304 2304
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -128 127 Points: 256
RS_GRID| Bounds 2 -128 127 Points: 256
RS_GRID| Bounds 3 -128 127 Points: 256
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 27
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 139.3 140 139
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 118.0 118 118
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 118.0 118 118
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -72 71 Points: 144
RS_GRID| Bounds 2 -72 71 Points: 144
RS_GRID| Bounds 3 -72 71 Points: 144
RS_GRID| Real space distribution over 3 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 29
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 29
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 29
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 106.0 106 106
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 94.0 94 94
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -40 40 Points: 81
RS_GRID| Bounds 2 -40 40 Points: 81
RS_GRID| Bounds 3 -40 40 Points: 81
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -24 23 Points: 48
RS_GRID| Bounds 2 -24 23 Points: 48
RS_GRID| Bounds 3 -24 23 Points: 48
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation ***
*** requested with use of a truncated or shortrange potential. The cutoff ***
*** radius is larger than half the minimal cell dimension. This may lead ***
*** to unphysical total energies. Reduce the cutoff radius in order to ***
*** avoid possible problems. ***
HFX_INFO| Replica ID: 1
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-04
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 7
HFX_INFO| FRACTION: 0.2500000000
HFX_INFO| Interaction Potential: SHORTRANGE
HFX_INFO| Omega: 0.1100000000
HFX_INFO| Cutoff Radius [angstrom]: 14.2786927855
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 27
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** L-BFGS ***
*******************************************************************************
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Spin 1
Number of electrons: 3585
Number of occupied orbitals: 3585
Number of molecular orbitals: 3585
Spin 2
Number of electrons: 3584
Number of occupied orbitals: 3584
Number of molecular orbitals: 3584
Number of orbital functions: 11264
Number of independent orbital functions: 11264
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: P
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 15.00
Total number of electrons 15.00
Multiplicity doublet
Alpha Electrons
S 1.00 1.00 1.00
P 3.00 2.00
Beta Electrons
S 1.00 1.00 1.00
P 3.00 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.963892 -339.876209288574
2 0.471722 -339.901182373561
3 0.255995E-01 -339.909850304446
4 0.440995E-02 -339.909954201260
5 0.474639E-03 -339.909957122942
6 0.238233E-03 -339.909957142159
7 0.173821E-03 -339.909957145851
8 0.918186E-05 -339.909957149385
9 0.511088E-05 -339.909957149391
10 0.248275E-05 -339.909957149397
11 0.847941E-06 -339.909957149398
Energy components [Hartree] Total Energy :: -339.909957149398
Band Energy :: -193.273278594271
Kinetic Energy :: 340.413632143628
Potential Energy :: -680.323589293026
Virial (-V/T) :: 1.998520402984
Core Energy :: -471.714377004060
XC Energy :: -21.860040255707
Coulomb Energy :: 153.664460110368
Orbital energies State Spin L Occupation Energy[a.u.] Energy[eV]
1 alpha 0 1.000 -75.999195 -2068.043269
2 alpha 0 1.000 -6.290762 -171.180340
3 alpha 0 1.000 -0.496117 -13.500018
1 beta 0 1.000 -75.994614 -2067.918613
2 beta 0 1.000 -6.285768 -171.044444
3 beta 0 1.000 -0.465668 -12.671458
1 alpha 1 3.000 -4.538807 -123.507233
2 alpha 1 2.000 -0.185169 -5.038700
1 beta 1 3.000 -4.532545 -123.336833
2 beta 1 1.000 -0.156759 -4.265634
Total Electron Density at R=0: 2105.647853
Guess for atomic kind: Si
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 14.00
Total number of electrons 14.00
Multiplicity not specified
S 2.00 2.00 2.00
P 6.00 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 1.01013 -288.082331132573
2 0.516972 -288.113326640916
3 0.738636E-02 -288.127866758611
4 0.190363E-02 -288.127885783888
5 0.281381E-05 -288.127886645091
6 0.254095E-07 -288.127886645100
Energy components [Hartree] Total Energy :: -288.127886645100
Band Energy :: -161.924876678994
Kinetic Energy :: 288.973903799352
Potential Energy :: -577.101790444452
Virial (-V/T) :: 1.997072340640
Core Energy :: -401.013820024775
XC Energy :: -19.618709893360
Coulomb Energy :: 132.504643273035
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -65.091317 -1771.224823
2 0 2.000 -5.020372 -136.611277
3 0 2.000 -0.350746 -9.544287
1 1 6.000 -3.458832 -94.119611
2 1 2.000 -0.123506 -3.360767
Total Electron Density at R=0: 1699.913273
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
3585 3585.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
3584 3584.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ ADMM only works with GAPW without DFT exchange correction *
* | *
* O/| *
* /| | *
* / \ hfx_admm_utils.F:162 *
*******************************************************************************
===== Routine Calling Stack =====
13 hfx_admm_init
12 qs_ks_build_kohn_sham_matrix
11 rebuild_ks_matrix
10 qs_ks_update_qs_env
9 init_scf_loop
8 scf_env_do_scf
7 qs_energies
6 qs_forces
5 cp_eval_at
4 cp_opt_gopt_step
3 geoopt_lbfgs
2 cp_geo_opt
1 CP2K
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