please provide a series of input files that produce the bug, better if executable in a reasonable time
On 06/11/17 16:24, balabi wrote: > Dear developers, > This seems like a bug. For ibrav=4, if I set k path for example as > below > K_POINTS tpiba_b > 4 > gG 6 > A 6 > H 6 > L 6 > > the output of bands.x is like this > > high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 > high-symmetry point: 0.0000 0.0000 0.0872 x coordinate 0.0872 > high-symmetry point: 0.6667 0.0000 0.0872 x coordinate 0.0872 > high-symmetry point: 0.5000 0.2887 0.0872 x coordinate 0.4205 > > and the bands.dat.gnu > > 0.0000 -61.4506 > 0.0145 -61.4506 > 0.0291 -61.4506 > 0.0436 -61.4506 > 0.0581 -61.4506 > 0.0726 -61.4506 > 0.0872 -61.4506 > 0.0872 -61.4475 > 0.0872 -61.4390 > 0.0872 -61.4282 > 0.0872 -61.4183 > 0.0872 -61.4121 > 0.0872 -61.4102 > 0.1427 -61.4105 > 0.1983 -61.4114 > 0.2538 -61.4126 > 0.3094 -61.4136 > 0.3650 -61.4144 > 0.4205 -61.4147 > .... > > It seems that bands.x deals A equals H. How to fix it? > > best regards > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
