ROPT

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Revision as of 15:13, 1 February 2011 by Mmars (talk | contribs)

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

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