<meta http-equiv="CONTENT-TYPE" content="text/html; charset=utf-8"><title>Electronic, bonding and optical properties of orthorhombic and </title><meta name="GENERATOR" content="OpenOffice.org 2.0 (Linux)"><meta name="AUTHOR" content="lyw"><meta name="CREATED" content="20070302;360000"><meta name="CHANGED" content="20070313;14562600"> <style type="text/css"> <!-- @page { size: 8.5in 11in; margin: 0.79in } PRE { font-family: "Cumberland AMT", "Courier New", monospace } P { margin-bottom: 0.08in } A:link { color: #0000ff } --> </style> <div style="line-height: 150%;"><font color="#0000ff"><span style="text-decoration: none;"><font color="#000000"> <span style=""><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif">Dear all wien users:<br></font></font></span></span></span></font></span></font></div><div style="line-height: 150%;"><font color="#0000ff"><span
style="text-decoration: none;"><font color="#000000"><span style=""><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif">I want to calculate the optical properties of TiC. I read the manual</font></font></span></span></span></font></span></font></div><div style="line-height: 150%;"><font color="#0000ff"><span style="text-decoration: none;"><font color="#000000"><span style=""><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif">carefully. I can do for interband contributions. But when I add the</font></font></span></span></span></font></span></font></div><div style="line-height: 150%;"><font color="#0000ff"><span style="text-decoration: none;"><font color="#000000"><span style=""><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L,
serif">intraband contributions, it cannot go on. I cannot find the answer form</font></font></span></span></span></font></span></font></div><div style="line-height: 150%;"><font color="#0000ff"><span style="text-decoration: none;"><font color="#000000"><span style=""><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif">the mailing-list, would anyone tell me what is wrong. Many thanks!</font></font></span></span></span></font></span></font></div> <div style="font-style: normal; line-height: 150%; text-decoration: none;" lang="en-US"> <br><br> </div> <div style="line-height: 150%;"><font color="#0000ff"><span style="text-decoration: none;"><font color="#000000"> <span style=""><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif">This is the sequence I
followed:</font></font></span></span></span></font></span></font></div> <pre style="line-height: 150%;"><font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">1) run_lapw </font></font></font></span></span></span></span></font> <font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3">2) x kgen (with 10000 k points)</font></font> <font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3">3) edit case.in2c, changing TOT to FERMI and writing 101.0 instead of 0.000 in TETRA</font></font> <font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3">4) x lapw1</font></font> <font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3">5) x lapw2</font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font
style="font-size: 13pt;" size="3"><span lang="en-US">6) Modify case.inop:</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">20000 1 number of k-points, first k-point</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">-4.0 2.2 Emin, Emax for matrix elements</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">2 number of choices (columns in *outmat) - 0: MME into case.mme</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">1 Re xx</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;"
size="3"><span lang="en-US">3 Re zz</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">OFF ON/OFF writes MME to unit 4</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">7) x opticc</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">8) Modify case.injoint</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">1 30 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX</span></font></font></font> <font color="#000000"> <font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">0.0000 0.00100 1.0000 : EMIN DE EMAX FOR
ENERGYGRID IN ryd</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">eV : output units eV / ryd / cm-1</span></font></font></font> <font color="#000000"> <font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">6 : SWITCH</span></font></font></font> <font color="#000000"> <font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">2 : NUMBER OF COLUMNS</span></font></font></font> <font color="#000000"> <font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span
lang="en-US">ONLY)</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">9) x joint</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">10) Modify case.inkram</span></font></font></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">11) </span></font></font></font><font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">It crashes immediately</span></font></font></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">forrtl: severe (64): input conversion error, unit 10, file
/home/anp/anp/wienwork/tic/tic.joint</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">Image PC Routine Line Source</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">kram 08091A02 Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman
No9 L, serif"><font color="#000000">kram 080900D5 Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">kram 0807080D Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">kram 0804F6FA Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span
lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">kram 0804F42A Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">kram 0805CFC2 Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">kram 0804A036 Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span
style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">kram 08049B21 Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">libc.so.6 400C887C Unknown Unknown Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">kram 08049A61 Unknown Unknown
Unknown</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">0.004u 0.012s 0:00.09 11.1% 0+0k 0+0io 2pf+0w</font></font></font></span></span></span></span></font> <font color="#0000ff"><span style=""><span style="text-decoration: none;"><span style="font-style: normal;"><span lang="en-US"><font style="font-size: 13pt;" size="3"><font face="Nimbus Roman No9 L, serif"><font color="#000000">error: command /home/anp/wien2k/kram kram.def failed</font></font></font></span></span></span></span></font> <font color="#000000"><font face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">I would really be very grateful with any suggestions. Thank you!</span></font></font></font> <font color="#000000"><font
face="Nimbus Roman No9 L, serif"><font style="font-size: 13pt;" size="3"><span lang="en-US">Joey Davis</span></font></font></font> </pre> <p> 
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