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--></style></head><body lang=RU link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal>Dear all,<o:p></o:p></p><p class=MsoNormal><span lang=EN-US>t</span>he purpose of my calculations is to get dE/dk of charge carrier<span lang=EN-US>s</span> for specific band number in point (x,y,z).<o:p></o:p></p><p class=MsoNormal>For this after common wien calculations I use two methods (I do calculations for Bi2Te3 in symmetric point (x,x,x)):<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>1. I <span lang=EN-US>create</span> klist file <span lang=EN-US>with </span>points with coordinates:<o:p></o:p></p><p class=MsoNormal> (x+dx,y,z)<o:p></o:p></p><p class=MsoNormal> (x-dx,y,z)<o:p></o:p></p><p class=MsoNormal> (x,y+dx,z)<o:p></o:p></p><p class=MsoNormal> (x,y-dx,z)<o:p></o:p></p><p class=MsoNormal> (x,y,z+dx)<o:p></o:p></p><p class=MsoNormal> (x,y,z-dx)<o:p></o:p></p><p class=MsoNormal> Do lapw1 (and lapwso), and get E(...)'s<o:p></o:p></p><p class=MsoNormal> Calculate dE/dk: dE/dk_x = (E(x+dx,y,z)-E(x-dx,y,z))/2dx and e.t.c.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>2. I clear klist file and put there point with coordinate (x,y,z)<o:p></o:p></p><p class=MsoNormal> Do optic (with pmat flag)<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I have few problems:<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l0 level1 lfo2'><![if !supportLists]><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>In first method results dramatically depend on dx, for dx=1e-6 and dx=1e-7 results differ by two times... no convergence.<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l0 level1 lfo2'><![if !supportLists]><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>I get completely different results by this two methods.<o:p></o:p></p><p class=MsoListParagraph>I understand that I could lose some factor, but in first method I have symmetric vector, like (x,x,x) as expected, in second I have not symmetric result<span lang=EN-US>, I get</span><span lang=EN-US> </span><span lang=EN-US>vector </span>like (x,y,z).<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I have few questions:<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l1 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>What method is right (optimal)?<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l1 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]><span lang=EN-US>Why results are not equalt? </span><o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l1 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Why I haven't convergence in first met<span lang=EN-US>h</span>od?<o:p></o:p></p><p class=MsoListParagraph style='text-indent:-18.0pt;mso-list:l1 level1 lfo1'><![if !supportLists]><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> </span></span><![endif]>Why in second method I receive non symmetric vector? (Even if result is in cartesian coordinates I expect vector like (0,0,x) for this point in Bi2Te3)<span lang=EN-US>.</span><o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Hope somebody can help me or give advice.<span style='font-size:12.0pt;font-family:"Times New Roman",serif'><o:p></o:p></span></p></div></body></html>