[Pw_forum] error in berry phase calculation

[Paolo Giannozzi]

On Fri, 2011-11-18 at 00:56 -0600, swapnil chandratre wrote:


> Warning: card   C   5.000000E+00  2.062549E+01  1.458701E+01 ignored
> Warning: card   C   5.000000E+00  1.996076E+01  1.584846E+01 ignored
> Warning: card   C   5.000000E+00  1.851058E+01  1.843571E+01 ignored
> Warning: card   C   5.000000E+00  1.778213E+01  1.965974E+01 ignored
> Warning: card   C   5.000000E+00  2.062377E+01  1.710620E+01 ignored
> Warning: card   C   5.000000E+00  1.989944E+01  1.839861E+01 ignored
> Warning: card   C   5.000000E+00  1.848278E+01  2.092890E+01 ignored
> Warning: card   C   5.000000E+00  1.776496E+01  2.219382E+01 ignored
> Warning: card   C   5.000000E+00  2.061447E+01  1.966058E+01 ignored
> Warning: card   C   5.000000E+00  1.990127E+01  2.092352E+01 ignored
> Warning: card   C   5.000000E+00  1.847370E+01  2.345806E+01 ignored
> Warning: card   C   5.000000E+00  1.776142E+01  2.472063E+01 ignored

you have more atom cards than atoms (or a wrong "nat")

P.

-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy