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negative lambda values

Posted: Mon Jun 05, 2017 8:46 am
by sdwang
Dear developers,
I noticed in the output of lambda.phself, some values are nagetive like:
1 0.00000E+00 0.00000E+00 0.00000E+00 0.24303E-01 0.24304E-01 0.17501E-01 0.56506E-01 0.61853E-01 0.65593E-01 0.15811E-01 0.16268E-01
2 -0.62647E+03 -0.25536E+02 0.10296E+01 0.19844E+00 0.91261E-01 0.20816E+00 0.17901E+00 0.10186E+00 0.57763E-01 0.65311E-01 0.10296E+00
3 -0.16120E+03 -0.57727E+01 0.23397E+01 0.34461E+00 0.15663E+00 0.24157E+00 0.29409E+00 0.11971E+00 0.62909E-01 0.12782E+00 0.19709E+00
...

What the problem could be?
Thanks!

Shudong

Re: negative lambda values

Posted: Sun Jun 11, 2017 10:37 am
by carla.verdi
Dear Shudong,

If delta_approx = .false. as by default, lambda is not necessarily positively defined. You could try with denser meshes and/or different values of degaussw.

Best
Carla