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Dear Wien2k users and experts,
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<div>I am using wien2k_11.1, to calculate DOS and XAS, Now I have finished spin polarized scf calculation. My system is GaN with 32 atoms in a supercell.</div>
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<div>I have a problem when plotting DOS.</div>
<div>I can calculate partial charges by command: x lapw2 -qtl -c -up, and edit the case.int. </div>
<div><span style="color: rgb(0, 0, 0); font-family: Helvetica, Arial, sans-serif; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(224, 224, 224); display: inline !important; float: none; ">Header
from GaNCu.qtlup:</span><br style="color: rgb(0, 0, 0); font-family: Helvetica, Arial, sans-serif; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(224, 224, 224); ">
<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(224, 224, 224); position: static; z-index: auto; "> ATOM COLUMN<br> ATOM Ga1: 1 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM Ga2: 2 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f </pre>
<div>…</div>
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<div>… </div>
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<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(224, 224, 224); ">ATOM Ga31: 31 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
ATOM N: 32 tot,s,p,PX,PY,PZ,d,DZ2,DX2Y2,DXY,DXZ,DYZ,f
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<div>Title</div>
<div> -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(>;de)</div>
<div> 1 N 0.000 # NUMBER OF DOS-CASES specified below, G/L/B broadening (Ry)</div>
<div> 0 1 total # atom, case=column in qtl-header, label</div>
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<div>Then I invoke the command x tetra -up in w2web, error comes:</div>
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<pre style="font-family: Courier, fixed; color: rgb(0, 0, 0); font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; background-color: rgb(240, 240, 240); ">forrtl: severe (64): input conversion error, unit 4, file /home/x_yunli/WIEN2k/GaNCu/GaNCu.qtlup
Image PC Routine Line Source
libintlc.so.5 00002B7C033F2B1D Unknown Unknown Unknown
libintlc.so.5 00002B7C033F1625 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02CE9BEC Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C57B2F Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C57291 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C94C81 Unknown Unknown Unknown
libifcoremt.so.5 00002B7C02C91E01 Unknown Unknown Unknown
tetra 0000000000405360 MAIN__ 225 tetra.f
tetra 0000000000401AAC Unknown Unknown Unknown
libc.so.6 0000003AA8A1D994 Unknown Unknown Unknown
tetra 00000000004019B9 Unknown Unknown Unknown
0.009u 0.009s 0:00.86 0.0% 0+0k 0+0io 0pf+0w
error: command /home/x_yunli/wien2k/tetra uptetra.def failed
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<div>Then I tried invoking command x tetra -up -c from terminal, and the same error appears too. </div>
<div>I am a new user of wien2k, and I can not find the reason. Could anyone find the reason through the error information? </div>
<div>best regards,</div>
<div>Li</div>
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