On Thu, 2014-06-26 at 17:43 +0100, Wudmir Rojas wrote: > ecutwfc = 25.0,
too small for those pseudopotentials, try no less than 50 > ecutrho = 200.0, for norm-conserving PP, ecutrho=4*ecutwfc (default if not specified) > celldm(1) = 18.897259886 > CELL_PARAMETERS (alat) > 8.000 0.000 0.00 > 0.000 8.000 0.00 > 0.000 0.000 8.00 Most creative way to specify a cubic box of 80 A side ever. 8 A is sufficient for most purposes and runs on a laptop P. > > > ATOMIC_POSITIONS (angstrom) > > N 0 0 0 > > C 0 0 1.440908 > > C 1.357081 0 1.91969 > > C 2.396462 0 0.987468 > > N 2.338369 0 -0.36805 > > C 1.102405 0 -0.817435 > > N 0.886377 0 -2.16208 > > N 1.849196 0 3.211795 > > C 3.148326 0 3.067635 > > N 3.542068 0 1.739303 > > H -0.032303 0 -2.567841 > > H 1.694052 0 -2.761628 > > H -0.932932 0 -0.393625 > > O -1.065793 0 2.031419 > > H 3.871687 0 3.871397 > > H 4.482237 0 1.373635 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
