<pre>Dear Prof. Blaha,<br><br>According to WIEN2k v09.1 and v08.3, if the EFIELD variable in case.in0 is set to 1.0,<br>then difference of total potential (I generated it using lapw5 ATU VAL options) with <br>EFIELD=1.0 and without EFIELD line, shows up a zig-zag variation in a unit cell from <br>
0.5 to -0.5 (for analytic triangular ramp). My case.in0 is asking 40 Fourier coeficients<br>for analytical triangular ramp:<br>-----------<br>TOT 13 (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)<br>R2V IFFT (R2V)<br>
30 30 243 1.00 min IFFT-parameters, enhancement factor<br>40 1.0<br>-----------<br><br>Am I right that the electric field, let say at z=0.25c, is then equal to <br>2 EFIELD/c (where c is the lattice constant along z-direction) ?<br>
<br>Does it not mean that in your previous discussion from May 23, 2008, please<br>see below, the value of the electric field is two times the 173 kV/nm and<br>not four times? What have you meant by the external potential of 100mRy <br>
in your PRB 63, 165205 (2001)?<br><br><br>With the best regards,<br>Martin Gmitra<br><a href="mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=%5BWien%5D%20A%20question%20about%20unit%20of%20electric%20field%20in%20in0&In-Reply-To=1211472633.9101.48.camel%40zhao" title="[Wien] A question about unit of electric field in in0"></a><br>
<br><i>Fri May 23 08:29:30 CEST 2008</i><br><br>You must multiply by 4 ! (because field varies from +100 to -100 and<br>since it is a zig-zag, it varies in half the period)<br><br>zhao schrieb:<br><br>><i> Dear Prof. P. Blaha,<br>
</i>><i> <br></i>><i> In your paper, PRB-63-165205(2001), you say that external potential<br></i>><i> 100mRy corresponds to 700 kV/mm. When I tried to get this unit<br></i>><i> transformation, I was confused by something. The following is my<br>
</i>><i> problem. <br></i>><i> --------------------------------------------------<br></i>><i> c=8*sqrt(3)*a0<br></i>><i> a0=5.65 Angs<br></i>><i> Efield= 0.1Ry/c=0.1*13.6V/(8*sqrt(3)*a0)= 173 kV/mm<br></i>><i> --------------------------------------------------<br>
</i>><i> <br></i>><i> I cannot get 700 kV/mm. Can you tell me what's wrong with myself?<br></i>><i> Thank you very much.<br></i>><i> <br></i>><i> <br></i>><i> <br></i>><i> Best wishes,<br></i>><i> <br>
</i>><i> Sincerely,<br></i>><i> Yong-Hong Zhao</i></pre>