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Dear Prof. Peter,<br>
I am slightly confused with your answer to Yasuharu_shiraishi ...."<u><i>remember
this is a bloch-function, i.e. a complex object, which might not even have
periodicity of the lattice</i></u>..". How could a Bloch wavefunction DO
NOT have periodicity of the lattice ? In that case, can it be applied to metallic
systems or supercells where periodicity is pre-requisite conditions.<br>
Thanks, with regards.<br>
R.K.Thapa<br>
Aizawl, India<br>
====================<br>
Peter Blaha wrote:<br>
<blockquote type="cite"
cite="midPine.LNX.4.58.0606131216190.10516@susi.theochem.tuwien.ac.at">
<blockquote type="cite">
<pre wrap="">I want to judge whether my calculation have ghost band or not.
</pre>
</blockquote>
<pre wrap=""><!---->
Check your case.scf file. If there are no "QTL-B" errors or warnings,
you definitely have no ghost-bands.
You can use the LAPW basisset and lapw7 for getting the wavefunction of
individual states. However, remember this is a bloch-function, i.e. a
complex object, which might not even have periodicity of the lattice.
I prefer to look at the charge density of individual states.
</pre>
<blockquote type="cite">
<pre wrap="">So I want to know the wave function and energy differential coefficient of
the wave function at boundary of Muffine-tin Radius.
And I want to compare plus or minus sign of two values(wave function and
energy differential coefficient of the wave function) .
But I do not know where these values are written after calculation !
So please teach me the file name which these values are written !
Best regards.
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</pre>
</blockquote>
<pre wrap=""><!---->
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
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</pre>
</blockquote>
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