<div dir="ltr"><div style="font-family:arial,sans-serif;font-size:13px">Hello Wien2k users,</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">After running some successful cases for NiO, I tried to run the Userguide example of TiC. I set it up according to the guide. </div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"># run_lapw</div><div style="font-family:arial,sans-serif;font-size:13px">hup: Command not found.</div>
<div style="font-family:arial,sans-serif;font-size:13px">STOP LAPW0 END</div><div style="font-family:arial,sans-serif;font-size:13px">STOP LAPW1 END</div><div style="font-family:arial,sans-serif;font-size:13px">"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place.</div>
<div style="font-family:arial,sans-serif;font-size:13px">"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place.</div>
<div style="font-family:arial,sans-serif;font-size:13px">"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place.</div>
<div style="font-family:arial,sans-serif;font-size:13px">"fermi_tmp_.F", line 516: 1525-096 A data item processed during an integer read is too large. The program will recover by assigning the data item the value <a href="tel:2147483647" value="+12147483647" target="_blank">2147483647</a>.</div>
<div style="font-family:arial,sans-serif;font-size:13px">"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place.</div>
<div style="font-family:arial,sans-serif;font-size:13px">"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '.' in the input file. The program will recover by assuming a zero in its place.</div>
<div style="font-family:arial,sans-serif;font-size:13px">"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit 'E' in the input file. The program will recover by assuming a zero in its place.</div>
<div style="font-family:arial,sans-serif;font-size:13px">"fermi_tmp_.F", line 516: 1525-097 A READ statement using decimal base input found the invalid digit '-' in the input file. The program will recover by assuming a zero in its place.</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">> stop error</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
I determined that the read file is TiC.energy.</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">Here is the TiC.energy file. It seems to not have any eigenvalues, only kpoints. Compared to the TiC.energy in the examples directory, it seems wrong. The read statement is expecting an int then a dble, but instead gets another kpoint. Is there any way to track down where things are going wrong?</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><div>200.30000198.43117200.42221 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.00000</div>
<div> 0.30000 -1.56883 0.42221999.00000 -3.29057 0.30000997.00000999.00000999.00000999.00000999.00000999.00000</div><div>199.22000200.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.30000 0.00000</div>
<div> -0.78000 0.30000999.00000999.00000 0.30000997.00000999.00000999.00000999.00000999.00000999.00000999.00000</div><div> 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 1 155 0 1.0 </div><div>
1.000000000000E-01 1.000000000000E-01-1.000000000000E-01 2 146 0 8.0 </div><div> 2.000000000000E-01 2.000000000000E-01-2.000000000000E-01 3 147 0 8.0 </div><div> 3.000000000000E-01 3.000000000000E-01-3.000000000000E-01 4 144 0 8.0 </div>
<div> 4.000000000000E-01 4.000000000000E-01-4.000000000000E-01 5 141 0 8.0 </div><div> 5.000000000000E-01 5.000000000000E-01-5.000000000000E-01 6 138 0 4.0 </div><div> 2.000000000000E-01 0.000000000000E+00 0.000000000000E+00 7 143 0 6.0 </div>
<div> 3.000000000000E-01 1.000000000000E-01-1.000000000000E-01 8 149 0 24.0 </div><div> 4.000000000000E-01 2.000000000000E-01-2.000000000000E-01 9 150 0 24.0 </div><div> 5.000000000000E-01 3.000000000000E-01-3.000000000000E-01 10 146 0 24.0 </div>
<div> 6.000000000000E-01 4.000000000000E-01-4.000000000000E-01 11 145 0 24.0 </div><div> 7.000000000000E-01 5.000000000000E-01-5.000000000000E-01 12 144 0 24.0 </div><div> 8.000000000000E-01 6.000000000000E-01-6.000000000000E-01 13 147 0 24.0 </div>
<div> 9.000000000000E-01 7.000000000000E-01-7.000000000000E-01 14 149 0 24.0 </div><div> 1.000000000000E+00 8.000000000000E-01-8.000000000000E-01 15 145 0 12.0 </div><div> 4.000000000000E-01 0.000000000000E+00 0.000000000000E+00 16 147 0 6.0 </div>
<div> 5.000000000000E-01 1.000000000000E-01-1.000000000000E-01 17 146 0 24.0 </div><div> 6.000000000000E-01 2.000000000000E-01-2.000000000000E-01 18 142 0 24.0 </div><div> 7.000000000000E-01 3.000000000000E-01-3.000000000000E-01 19 141 0 24.0 </div>
<div> 8.000000000000E-01 4.000000000000E-01-4.000000000000E-01 20 143 0 24.0 </div><div> 9.000000000000E-01 5.000000000000E-01-5.000000000000E-01 21 147 0 24.0 </div><div> 1.000000000000E+00 6.000000000000E-01-6.000000000000E-01 22 149 0 12.0 </div>
<div> 6.000000000000E-01 0.000000000000E+00 0.000000000000E+00 23 147 0 6.0 </div><div> 7.000000000000E-01 1.000000000000E-01-1.000000000000E-01 24 144 0 24.0 </div><div> 8.000000000000E-01 2.000000000000E-01-2.000000000000E-01 25 142 0 24.0 </div>
</div><div style="font-family:arial,sans-serif;font-size:13px">etc...</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><div>It is interesting to note that when I run the same case with LSDA, it works. </div>
<div>Also when I run NiO (which I previously did with LSDA) using PBE, the following error appears:<br></div><div><br></div><div>"fermi_tmp_.F", line 516: 1525-001 The READ statement on the file 12_NiO.energyup cannot be completed because the end of the file was reached. The program will stop.</div>
</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">Thanks, </div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
Oliver</div><div class="" style="margin:2px 0px 0px;font-family:arial,sans-serif;font-size:13px"></div></div>