ROPT: Difference between revisions
(Created page with '{{TAGDEF|ROPT|[real array], one entry for each species on the {{FILE|POTCAR}} file}} {{DEF|ROPT|0.67|if {{TAG|LREAL}}{{=}}On and {{TAG|PREC}}{{=}}Low|1.0|if {{TAG|LREAL}}{{=}}On …') |
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{{DEF|ROPT|0.67|if {{TAG|LREAL}}{{=}}On and {{TAG|PREC}}{{=}}Low|1.0|if {{TAG|LREAL}}{{=}}On and {{TAG|PREC}}{{=}}Med|1.5|if {{TAG|LREAL}}{{=}}On and {{TAG|PREC}}{{=}}High|0.01|if {{TAG|LREAL}}{{=}}Auto and {{TAG|PREC}}{{=}}Low|0.002|if {{TAG|LREAL}}{{=}}Auto and {{TAG|PREC}}{{=}}Med|1E-4|if {{TAG|LREAL}}{{=}}Auto and {{TAG|PREC}}{{=}}High}} | {{DEF|ROPT|0.67|if {{TAG|LREAL}}{{=}}On and {{TAG|PREC}}{{=}}Low|1.0|if {{TAG|LREAL}}{{=}}On and {{TAG|PREC}}{{=}}Med|1.5|if {{TAG|LREAL}}{{=}}On and {{TAG|PREC}}{{=}}High|0.01|if {{TAG|LREAL}}{{=}}Auto and {{TAG|PREC}}{{=}}Low|0.002|if {{TAG|LREAL}}{{=}}Auto and {{TAG|PREC}}{{=}}Med|1E-4|if {{TAG|LREAL}}{{=}}Auto and {{TAG|PREC}}{{=}}High}} | ||
Description: {{TAG|ROPT}} determines how precise the projectors are represented in real space. | |||
Description: {{TAG|ROPT}} | |||
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Optimization of the real space projectors | Optimization of the real space projectors | ||
Revision as of 15:13, 1 February 2011
ROPT = [real array], one entry for each species on the POTCAR file
| Default: ROPT | = 0.67 | if LREAL=On and PREC=Low |
| = 1.0 | if LREAL=On and PREC=Med | |
| = 1.5 | if LREAL=On and PREC=High | |
| = 0.01 | if LREAL=Auto and PREC=Low | |
| = 0.002 | if LREAL=Auto and PREC=Med | |
| = 1E-4 | if LREAL=Auto and PREC=High |
Description: ROPT determines how precise the projectors are represented in real space.
Optimization of the real space projectors maximal supplied Q-value = 12.85 optimization between [QCUT,QGAM] = [ 4.75, 9.51] = [ 6.33, 25.32] Ry Optimized for a Real-space Cutoff 2.30 Angstroem l X(QCUT) X(cont) X(QGAM) max X(q) W(q)/X(q) e(spline) 0 9.518 9.484 -.004 18.582 .11E-03 .16E-06 0 -2.149 -2.145 .001 3.059 .17E-03 .25E-06 1 8.957 8.942 .003 9.950 .14E-03 .34E-06 1 1.870 1.870 .001 1.837 .95E-03 .51E-06 2 3.874 3.866 .000 4.764 .15E-03 .68E-07