<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Thank you for your advice Peter, my error was incorrectly edited machines file. When corrected the calculation converged.<div class=""><br class=""></div><div class="">I have another (actually, recurring) problem running TELNES (using the W2Web interface). I often have <b class="">no ELNES output (zeros) </b>despite converged SCF. All error files empty. My case.innes is same as I use for all TELNES (including successful results).</div><div class=""><br class=""></div><div class="">The structure is simply TiO2 anatase with a 3x3x2 supercell, no symmetry (P1), in this case no core-hole added yet. I used TEMP 0.002 instead of TETRA, SINGLE mode SCF, and the DOS calculation works fine (plotting DOS). Only TELNES seems to be null.</div><div class=""><br class=""></div><div class="">I’ve seen this null ELNES output quite a few times (not only SINGLE mode SCF / supercells) but can’t pin down what it the cause (or causes). Clearly something in the SCF starting parameters? In initlpw I didn’t accept the new case.struct as the symmetry had been changed so it’s P1 non-centrosymmetric. Where is my ELNES?</div><div class=""><br class=""></div><div class="">Ideas please!!</div><div class=""><br class=""></div><div class="">Best,</div><div class=""><br class=""></div><div class="">Tim.</div><div class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div style="text-align: start; text-indent: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; font-variant-ligatures: normal; font-variant-east-asian: normal; font-variant-position: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; widows: 2; border-spacing: 0px;"><div style="color: rgb(0, 0, 0); font-family: Courier; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">--- <br class="">Dr. Tim Williams <br class=""><br class="">Monash Centre for Electron Microscopy (MCEM)<br class="">Monash University <br class="">Clayton VIC 3800<br class="">Australia<br class=""></div></span></div></span></div></div></div></div></div></div></div></div><div class=""><i class=""><br class=""></i></div><div class=""><i class="">case.struct (in part):</i></div><div class=""><br class=""></div><div class=""><div class=""><b class="">anatase 332</b></div><div class=""><b class="">P LATTICE,NONEQUIV.ATOMS:216 1_P1</b></div><div class=""><b class="">MODE OF CALC=RELA unit=bohr</b></div><div class=""><b class=""> 21.454061 21.454061 35.959599 90.000000 90.000000 90.000000</b></div><div class=""><b class="">ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</b></div><div class=""><b class=""> MULT= 1 ISPLIT= 8</b></div><div class=""><b class="">Ti1 NPT= 781 R0=0.00005000 RMT= 1.9100 Z: 22.000</b></div><div class=""><b class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</b></div><div class=""><b class=""> 0.0000000 1.0000000 0.0000000</b></div><div class=""><b class=""> 0.0000000 0.0000000 1.0000000</b></div></div><div class=""><b class="">… etc etc.</b></div><div class=""><b class=""><br class=""></b></div><div class=""><div class=""><b class="">ATOM-216: X=0.66666700 Y=0.66666700 Z=0.89595000</b></div><div class=""><b class=""> MULT= 1 ISPLIT= 8</b></div><div class=""><b class="">O NPT= 781 R0=0.00010000 RMT= 1.7300 Z: 8.000</b></div><div class=""><b class="">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</b></div><div class=""><b class=""> 0.0000000 1.0000000 0.0000000</b></div><div class=""><b class=""> 0.0000000 0.0000000 1.0000000</b></div><div class=""><b class=""> 1 NUMBER OF SYMMETRY OPERATIONS</b></div><div class=""><b class=""> 1 0 0 0.00000000</b></div><div class=""><b class=""> 0 1 0 0.00000000</b></div><div class=""><b class=""> 0 0 1 0.00000000</b></div><div class=""> 1</div></div><div class=""><div class=""><br class=""></div><div class=""><i class="">case.innes:</i></div><div class=""><br class=""></div><div class=""><b class="">mcem-admin@MU0019202:~/wien2k/Data/anatase332$ cat anatase332.innes</b></div><div class=""><b class="">Ti1 no core hole </b></div><div class=""><b class="">1</b></div><div class=""><b class="">2 1</b></div><div class=""><b class="">450.00</b></div><div class=""><b class="">200</b></div><div class=""><b class="">0.0000 15.0000 0.0500</b></div><div class=""><b class="">5.00 1.87</b></div><div class=""><b class="">5 2</b></div><div class=""><b class="">0.50</b></div><div class=""><b class="">DETECTOR POSITION</b></div><div class=""><b class="">0.000 0.000</b></div><div class=""><b class="">MODUS</b></div><div class=""><b class="">energy</b></div><div class=""><b class="">SELECTION RULE</b></div><div class=""><b class="">n</b></div><div class=""><b class="">LSELECTION RULE</b></div><div class=""><b class="">d</b></div><div class=""><b class="">INITIALIZATION</b></div><div class=""><b class="">y y</b></div><div class=""><b class="">y y</b></div><div class=""><b class="">RELATIVISTIC</b></div><div class=""><b class="">1 </b></div><div class=""><b class="">QGRID</b></div><div class=""><b class="">U</b></div><div class=""><b class="">END</b></div></div><div class=""><br class=""></div><div class=""><i class="">case.elnes (part):</i></div><div class=""><br class=""></div><div class=""><div class=""><b class="">### The averaged spectrum.</b></div><div class=""><b class="">## Parameters of the calculation :</b></div><div class=""><b class=""># Atom 1, 1edge n= 2 l= 1</b></div><div class=""><b class=""># Edge onset 450.0 eV; split 5.77 eV</b></div><div class=""><b class=""># Beam energy 200. keV</b></div><div class=""><b class=""># Detector position ThetaX 0.00 ThetaY 0.00 mrad</b></div><div class=""><b class=""># Selection rules n d</b></div><div class=""><b class=""># Collection semiangle 5.00 Convergence semiangle 1.87 mrad</b></div><div class=""><b class=""># NR 5 NT 2</b></div><div class=""><b class=""><br class=""></b></div><div class=""><b class=""> ## Energy, spectrum, partial spectrum 1, partial spectrum 2.</b></div><div class=""><b class=""> -0.05000 0.00000E+00 0.00000E+00 0.00000E+00</b></div><div class=""><b class=""> 0.00000 0.00000E+00 0.00000E+00 0.00000E+00</b></div><div class=""><b class=""> 0.05000 0.00000E+00 0.00000E+00 0.00000E+00</b></div><div class=""><b class="">… etc</b></div><div class=""><b class=""> 1.75000 0.00000E+00 0.00000E+00 0.00000E+00</b></div><div class=""><b class=""> 1.80000 0.00000E+00 0.00000E+00 0.00000E+00</b></div><div class=""><b class=""> 1.85000 0.00000E+00 0.00000E+00 0.00000E+00</b></div></div><div class=""><br class=""></div><div class=""><br class=""></div>
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