NLO coefficients shown as ****  [SOLVED]

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antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

NLO coefficients shown as ****

Post by antonio » Tue Jan 28, 2014 4:34 pm

Dear all,

after running anaddb to get the NLO coefficients I get

Code: Select all

 Non-linear optical coefficients d (pm/V)
    0.000000    0.000000    0.000000************    0.000000    0.000000
    0.000000    0.000000    0.000000    0.000000************    0.000000
    0.000000    0.000000    0.000000    0.000000    0.000000************


the null elements are correct according to the symmetries (SG 113). What are the elements shown as "****" ? Are they "NAN" or huge numbers?
And what part of the calculation can I check to understand why I get this result?
I checked all the steps of the calculation and every part converged correctly without any error.

Thanks a lot in advance for your kind help.

Best

Antonio
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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: NLO coefficients shown as ****  [SOLVED]

Post by gmatteo » Tue Jan 28, 2014 9:05 pm

Are they "NAN" or huge numbers?


huge numbers.

And what part of the calculation can I check to understand why I get this result?


$ cd ~abinit/src
$ grep "Non-linear optical coefficients d (pm/V)" */*.F90
77_ddb/dtchi.F90: write(ab_out,*)'Non-linear optical coefficients d (pm/V)'

This is the section of code that prints the results:

write(ab_out,*)ch10
write(ab_out,*)'Non-linear optical coefficients d (pm/V)'
write(ab_out,'(6f12.6)')dvoigt(1,:)
write(ab_out,'(6f12.6)')dvoigt(2,:)
write(ab_out,'(6f12.6)')dvoigt(3,:)

change the format, use e.g. "(6(es16.8,2x))" instead of '(6f12.6)').
Recompile with make and rerun.

M
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antonio
Posts: 52
Joined: Tue Apr 23, 2013 6:16 pm

Re: NLO coefficients shown as ****

Post by antonio » Wed Apr 30, 2014 5:19 pm

OK, thanks!
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