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<!--StartFragment--><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">Dear all.</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US"></span> </p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100!
%; mso-text-raise: 0pt;" lang="EN-US"></span> </p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US"></span> </p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">Hello.</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></p><p style="background: rgb(255, 255, 255);!
text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">I run TiC in manual and got TiC.scfdmup file with WIEN2k-12.1 ver.</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">-------- This is TiC.scfdmup file -----------------------------------------</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p><!
/p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">Density matrix UPUP block, real part. L= 2</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.18313 0.00000 0.00000 0.00000 0.05820</span></p><p style="background: rgb(255, 25!
5, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.00000 0.12492 0.00000 0.00000 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.00000 0.00000 0.24133 0.00000 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span!
style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.00000 0.00000 0.00000 0.12492 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.05820 0.00000 0.00000 0.00000 0.18313</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255,!
255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">Density matrix, imag part</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.00000 0.00000 0.00000 0.00000 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); le!
tter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.00000 0.00000 0.00000 0.00000 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.00000 0.00000 0.00000 0.00000 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-fami!
ly: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.00000 0.00000 0.00000 0.00000 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); font-family: ±¼¸²; font-size: 10pt;" lang="EN-US"> </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">0.00000 0.00000 0.00000 0.00000 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; ms!
o-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">:TRA001: TRACE of UPUP MATRIX= 0.85742 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">:POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="ba!
ckground: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">:ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">:SPI001: SPIN MOMENT: 0.00000 0.00000 -0.85742 PROJECTION ON M -0.85742</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0p!
t;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">----------------------------------------------------------------------------------</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US"></span> </p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US"></span> <o:p></o:p></p><p style="b!
ackground: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">I could not find an explanation for this file.</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">My question is... </span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-aut!
ospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US"> 1. What kind of the function( real harmonics or spherical harmonics ) is used in WIEN2k?</span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US"> 2. How does this matrix( row and column ) will be stored? I think L = +2 +1 0 </span><span style="background: rgb(255, 2!
55, 255); letter-spacing: 0pt; font-size: 10pt; mso-font-width: 100%; mso-text-raise: 0pt; mso-fareast-font-family: ±¼¸²; mso-hansi-font-family: ±¼¸²;">?</span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">1 </span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-size: 10pt; mso-font-width: 100%; mso-text-raise: 0pt; mso-fareast-font-family: ±¼¸²; mso-hansi-font-family: ±¼¸²;">?</span><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; font-size: 10pt; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">2, right? </span></p><p style="background: rgb(255, 255, 255); text-autospace: ; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="1"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-align: left; line-height: 100%; word-break: keep-all; mso-pagination: none; mso-padding-alt: 0pt 0p!
t 0pt 0pt;" class="0"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt; mso-font-kerning: 1.0pt;" lang="EN-US">It will be a great help with any advice for me.</span></p><p style="background: rgb(255, 255, 255); text-align: left; line-height: 100%; word-break: keep-all; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="0"> <o:p></o:p></p><p style="background: rgb(255, 255, 255); text-align: left; line-height: 100%; word-break: keep-all; mso-pagination: none; mso-padding-alt: 0pt 0pt 0pt 0pt;" class="0"><span style="background: rgb(255, 255, 255); letter-spacing: 0pt; font-family: ±¼¸²; mso-ascii-font-family: ±¼¸²; mso-font-width: 100%; mso-text-raise: 0pt;" lang="EN-US">Thank you </span></p> </div>
<img src="http://mail.korea.ac.kr/mail/PutAck.jsp?ack_args=c2VudF9maWxlPWJsdWV3YXkzOUBrb3JlYS5hYy5rci8uU2VudC8xMzYyMDI2NzEzMzE0LjYwNzQzLmtvcmVhJnNlbmRfZGF0ZT0yMDEzMDIyODEzNDUxMyZzdWJqZWN0PWNhc2Uuc2NmZG0gZmlsZQ==&to_email=wien@zeus.theochem.tuwien.ac.at_______________________________________________________________________________________________________________________" width="1" border="0" height="1">