<div dir="ltr"><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif"><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif">Dear wien2k users</div><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif">Please see the error and structure file and suggest the solution.</div><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif"> </div><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif"><br>[abdul@dawn0 Mo2C]$ run_lapw<br> <strong><font color="#ff0000">LAPW0 END<br>SELECT - Error</font></strong></div><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif">> stop error<br>[abdul@dawn0 Mo2C]$ ls<br>dstart.def Mo2C.eecedn Mo2C.inc_st Mo2C.outputkgen Mo2C.sigma Mo2C.vnsdn<br>dstart.error Mo2C.eeceup Mo2C.inm Mo2C.outputnn Mo2C.struct Mo2C.vorbup<br>kgen.def Mo2C.energy Mo2C.inm_restart_st Mo2C.outputs Mo2C.struct_init Mo2C.vrespdn<br>lapw0.def Mo2C.grr Mo2C.inm_st Mo2C.outputsgroup Mo2C.struct_nn Mo2C.vrespsum<br>lapw0.error Mo2C.in0 Mo2C.inq Mo2C.outputsgroup1 Mo2C.struct_orig Mo2C.vrespup<br>lapw1.def Mo2C.in0abp Mo2C.inq_st Mo2C.outputst Mo2C.struct_setrmt Mo2C.vsp<br>lapw1.error Mo2C.in0_st Mo2C.inst Mo2C.r2v Mo2C.struct_sgroup Mo2C.vspdn<br>:log Mo2C.in0_std Mo2C.kgen Mo2C.rhopw Mo2C.struct_st Mo2C.vspdn_st<br>lstart.def Mo2C.in1c Mo2C.klist Mo2C.rsigma Mo2C.test Mo2C.vsp_st<br>Mo2C.bva Mo2C.in1_st Mo2C.mbjmix Mo2C.rsp Mo2C.tmp Mo2C.vtotal<br>Mo2C.cif Mo2C.in2c Mo2C.nnshells Mo2C.rspdn Mo2C.tmpden new_super.clmsum<br>Mo2C.clmdn Mo2C.in2_ls Mo2C.nsh Mo2C.rspup Mo2C.vcoul nn.def<br>Mo2C.clmsum Mo2C.in2_st Mo2C.output0 Mo2C.scf Mo2C.vec symmetry.def<br>Mo2C.clmup Mo2C.in2_sy Mo2C.output1 Mo2C.scf0 Mo2C.vector<br>Mo2C.dayfile Mo2C.inc Mo2C.outputd Mo2C.scf1 Mo2C.vns<br>[abdul@dawn0 Mo2C]$ cat dstart.error<br>[abdul@dawn0 Mo2C]$ cat lapw0.error <br>[abdul@dawn0 Mo2C]$ cat lapw1.error <br><strong> <font color="#ff0000">'SELECT' - no energy limits found for atom 1 L= 0 <br> 'SELECT' - E-bottom -200.00000 E-top -200.00000 </font></strong><font color="#ff0000"> <br>[abdul@dawn0 Mo2C]$ </font><br clear="all"></div><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif"> </div><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif"><font color="#674ea7" size="4"><strong>structure fille</strong></font></div><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif"> </div><div class="gmail_default" style="color:rgb(51,0,153);font-family:verdana,sans-serif">[abdul@dawn0 Mo2C]$ cat Mo2C.struct<br>blebleble <br>H 5 <br> RELA <br> 5.617022 5.617022 32.470408 90.000000 90.000000120.000000 <br>ATOM -1: X=0.33333000 Y=0.66667000 Z=0.42900000<br> MULT= 1 ISPLIT= 4<br>Mo1 NPT= 781 R0=0.00001000 RMT= 2.0600 Z: 42.0 <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=0.33334000 Y=0.66667000 Z=0.42900000<br> MULT= 1 ISPLIT= 4<br>Mo2 NPT= 781 R0=0.00001000 RMT= 2.0600 Z: 42.0 <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 -3: X=0.66667000 Y=0.33333000 Z=0.57004000<br> MULT= 1 ISPLIT= 4<br>Mo3 NPT= 781 R0=0.00001000 RMT= 2.0600 Z: 42.0 <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 -4: X=0.66667000 Y=0.33334000 Z=0.57004000<br> MULT= 1 ISPLIT= 4<br>Mo4 NPT= 781 R0=0.00001000 RMT= 2.0600 Z: 42.0 <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 -5: X=0.00000000 Y=0.00000000 Z=0.50000000<br> MULT= 1 ISPLIT= 4<br>C 5 NPT= 781 R0=0.00010000 RMT= 1.6800 Z: 6.0 <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> 6 NUMBER OF SYMMETRY OPERATIONS<br>-1 1 0-0.00001000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br>-1 1 0-0.00001000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 3<br> 0-1 0 0.00000000<br> 1-1 0 0.00001000<br> 0 0 1 0.00000000<br> 4<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 5<br> 1 0 0 0.00000000<br> 1-1 0 0.00001000<br> 0 0 1 0.00000000</div><div><div tabindex="0" id=":17e"><img src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div><br clear="all"></div><div><div class="gmail_signature"><div dir="ltr"><b><font color="#351c75" face="verdana, sans-serif" style="background-color:rgb(243,243,243)">ABDUL JALIL<br>Lecturer<br>Department of Physics<br>00923315192550,0519057214</font></b><div><b><font color="#351c75" face="verdana, sans-serif" style="background-color:rgb(243,243,243)">Allama Iqbal Open university,</font></b><b style="color:rgb(53,28,117);background-color:rgb(243,243,243)"><font face="verdana, sans-serif"> Islamabad Pakistan.</font></b></div><div><span style="background-color:rgb(243,243,243)"><font color="#351c75"><b><font face="verdana, sans-serif"><a href="http://www.aiou.edu.pk/" target="_blank">http://www.aiou.edu.pk/</a></font></b><b><font face="verdana, sans-serif"><br></font></b></font></span></div></div></div></div>
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