<div dir="ltr"><div>Dear wien2k users,</div><div>I'm trying to calculate the formation energy for RbPbI3. For that, I'm trying to estimate the energy of PbI2 and RbI. I've already calculated the energy forÂ
RbPbI3.</div><div><br></div><div>During the run_lapw step, the following error is encountered. Looking forward to your kind help.</div><div><br></div><div>"hup: Command not found.<pre style="white-space:pre-wrap"> LAPW0 END
SELECT - Error
grep: lapw2*.error: No such file or directory
> stop error"<br></pre><pre style="white-space:pre-wrap">I have searched the mailing list for a solution and also tried to run the same by changing RMT values. Still the error persists. I'm not performing any parallel calculations.<br></pre><pre style="white-space:pre-wrap">Following is the struct file.<br><br><br>pbi2-3                                     <br>H  LATTICE,NONEQUIV.ATOMS:  2 164_P-3m1                    <br>MODE OF CALC=RELA unit=ang                           <br> 8.613375  8.613375 13.201632 90.000000 90.000000120.000000          <br>ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>     MULT= 1      ISPLIT= 4<br>Pb     NPT=  781  R0=0.00000500 RMT=   2.5000  Z: 82.000         <br>LOCAL ROT MATRIX:   1.0000000 0.0000000 0.0000000<br>           0.0000000 1.0000000 0.0000000<br>           0.0000000 0.0000000 1.0000000<br>ATOM  -2: X=0.33330000 Y=0.66670000 Z=0.26750000<br>     MULT= 6      ISPLIT= 8<br>   -2: X=0.66670000 Y=0.33330000 Z=0.73250000<br>   -2: X=0.33330000 Y=0.66660000 Z=0.26750000<br>   -2: X=0.66670000 Y=0.33340000 Z=0.73250000<br>   -2: X=0.33340000 Y=0.66670000 Z=0.26750000<br>   -2: X=0.66660000 Y=0.33330000 Z=0.73250000<br>I      NPT=  781  R0=0.00001000 RMT=   2.5000  Z: 53.000         <br>LOCAL ROT MATRIX:   0.0000000 0.5000000 0.8660254<br>           0.0000000-0.8660254 0.5000000<br>           1.0000000 0.0000000 0.0000000<br> 12    NUMBER OF SYMMETRY OPERATIONS<br>-1 0 0 0.00000000<br>-1 1 0 0.00000000<br> 0 0-1 0.00000000<br>    1<br>-1 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br>    2<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br>    3<br>-1 1 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br>    4<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br>    5<br> 0 1 0 0.00000000<br>-1 1 0 0.00000000<br> 0 0-1 0.00000000<br>    6<br> 0-1 0 0.00000000<br> 1-1 0 0.00000000<br> 0 0 1 0.00000000<br>    7<br> 0 1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br>    8<br> 1-1 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br>    9<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br>   10<br> 1-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0-1 0.00000000<br>   11<br> 1 0 0 0.00000000<br> 1-1 0 0.00000000<br> 0 0 1 0.00000000<br>   12</pre></div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><br><br><br>Best regards,<br><span style="font-family:"trebuchet ms",sans-serif">------------------------------------------------------------</span><br style="font-family:"trebuchet ms",sans-serif"><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Subhasis Panda<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assistant Professor<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Department of Physics<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">National Institute of Technology Silchar<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assam, India - 788010.<br></font><div><div><div><div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2"><br style="font-family:"trebuchet ms",sans-serif"></font><span style="font-family:"trebuchet ms",sans-serif">-------------------------------------------------------------</span><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>