<div dir="ltr"><pre style="white-space:pre-wrap;background:transparent;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">D<b>ear Prof. Blaha Sir and Wien2k users,</b>
</pre><pre style="white-space:pre-wrap;background:transparent;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">i am working with Wien2k_19.1 version with Ubuntu 22.04 i need to get some suggestions for optical properties of chalcogenide perovskites of orthorhombic phase. </pre><pre style="white-space:pre-wrap;background:transparent;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">i have constructed the structural file with space group p_1.</pre><pre style="white-space:pre-wrap;background:transparent;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">the purpose of my calculation is to get optical parameters.</pre><pre style="white-space:pre-wrap;background:transparent;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">after doing the scf calculation i started working on optical at w2web but at the end i got this type of error mentioned below</pre><span style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(240,240,240)">Commandline: </span><b style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(240,240,240)">x kram</b><br style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(240,240,240)"><span style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(240,240,240)">Program input is: </span><b style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(240,240,240)">""</b><span style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(240,240,240)"></span><br style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(240,240,240)"><br style="color:rgb(0,0,0);font-family:Helvetica,Arial,sans-serif;font-size:medium;background-color:rgb(240,240,240)"><table border="1" style="font-family:Helvetica,Arial,sans-serif;border:0px;padding:2px;background-color:rgb(240,240,240)"><tbody><tr style="border:0px;padding:0px"><td style="border:0px;padding:0px"><pre style="font-family:Courier,fixed"> xx
 yy
 zz
  Energy units:  [eV]
  Lorentzian broadening with gamma:   0.100000000000000       [eV]
        2001  data points
  ENERGY INCREMENT:   1.360999999999990E-002
 losmo1 called to perform KK for Im to Re
 losmo1 called to perform KK for Im to Re
 losmo1 called to perform KK for Im to Re
 sum rule 1: Int(sigma)dw                        NaN                     NaN
                     NaN
 sum rule 2: Int(eloss.w)dw                      NaN                     NaN
                     NaN
 sum rule 3: Int(eloss/w)dw                      NaN                     NaN
                     NaN
 KK with broadening done
0.0u 0.0s 0:00.06 50.0% 0+0k 2120+1192io 17pf+0w</pre><pre style="font-family:Courier,fixed"><pre style="white-space:pre-wrap;background:transparent;text-align:justify;font-family:"Liberation Mono",monospace;font-size:10pt">Please give your valuable suggestions. How to get lattice constant from optimization process.

Thanks & Regards
Naincy Pandit</pre></pre></td></tr></tbody></table></div>