<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div class="qtdSeparateBR"><br><br></div><div style="display: block;" id="yui_3_16_0_1_1418174717517_27538" class="yahoo_quoted"><div id="yui_3_16_0_1_1418174717517_27537" style="font-family: times new roman, new york, times, serif; font-size: 16px;"><div id="yui_3_16_0_1_1418174717517_27536" style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"><div id="yui_3_16_0_1_1418174717517_27543" class="y_msg_container"><div id="yiv1581396851"><div id="yui_3_16_0_1_1418174717517_27542"><div id="yui_3_16_0_1_1418174717517_27541" style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:16px;"><div id="yiv1581396851yui_3_16_0_1_1418174717517_9679"><font id="yui_3_16_0_1_1418174717517_27585" size="3">Dear wien2k users,</font></div><div id="yiv1581396851yui_3_16_0_1_1418174717517_9680"><font size="3"><br></font></div><div id="yiv1581396851yui_3_16_0_1_1418174717517_9684" dir="ltr"><font id="yiv1581396851yui_3_16_0_1_1418174717517_10023" size="3">I have a problem, when i run dstart: <br></font></div><pre id="yiv1581396851yui_3_16_0_1_1418174717517_9685" style="" class="yiv1581396851"><font id="yiv1581396851yui_3_16_0_1_1418174717517_10020" size="3">At line 132 of file init.F (unit = 81, file = 'CuFe2O4.rsp')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /home/temuujin/Desktop/Wien2K/dstart dstart.def failed<br><br>my structer:<br><br>CuFe2O4 <br style="" class="yiv1581396851">F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m <br style="" class="yiv1581396851">MODE OF CALC=RELA unit=ang <br style="" class="yiv1581396851"> 15.235923 15.235923 15.235923 90.000000 90.000000 90.000000 <br style="" class="yiv1581396851">ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br style="" class="yiv1581396851"> MULT= 4 ISPLIT= 4<br style="" class="yiv1581396851"> -1: X=0.00000000 Y=0.25000000 Z=0.25000000<br style="" class="yiv1581396851"> -1: X=0.25000000 Y=0.25000000 Z=0.00000000<br style="" class="yiv1581396851"> -1: X=0.25000000 Y=0.00000000 Z=0.25000000<br style="" class="yiv1581396851">Cu NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 29.0 <br style="" class="yiv1581396851">LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503<br style="" class="yiv1581396851"> 0.4082483 0.7071068 0.5773503<br style="" class="yiv1581396851"> -0.8164966 0.0000000 0.5773503<br style="" class="yiv1581396851">ATOM 2: X=0.62500000 Y=0.62500000 Z=0.62500000<br style="" class="yiv1581396851"> MULT= 2 ISPLIT= 2<br style="" class="yiv1581396851"> 2: X=0.37500000 Y=0.37500000 Z=0.37500000<br style="" class="yiv1581396851">Fe NPT= 781 R0=0.00005000 RMT= 0.1600 Z: 26.0 <br style="" class="yiv1581396851">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br style="" class="yiv1581396851"> 0.0000000 1.0000000 0.0000000<br style="" class="yiv1581396851"> 0.0000000 0.0000000 1.0000000<br style="" class="yiv1581396851">ATOM -3: X=0.38672200 Y=0.38672200 Z=0.38672200<br style="" class="yiv1581396851"> MULT= 8 ISPLIT= 4<br style="" class="yiv1581396851"> -3: X=0.61327800 Y=0.61327800 Z=0.61327800<br style="" class="yiv1581396851"> -3: X=0.61327800 Y=0.63672200 Z=0.63672200<br style="" class="yiv1581396851"> -3: X=0.38672200 Y=0.86327800 Z=0.86327800<br style="" class="yiv1581396851"> -3: X=0.86327800 Y=0.86327800 Z=0.38672200<br style="" class="yiv1581396851"> -3: X=0.63672200 Y=0.63672200 Z=0.61327800<br style="" class="yiv1581396851"> -3: X=0.63672200 Y=0.61327800 Z=0.63672200<br style="" class="yiv1581396851"> -3: X=0.86327800 Y=0.38672200 Z=0.86327800<br style="" class="yiv1581396851">O NPT= 781 R0=0.00010000 RMT= 0.1400 Z: 8.0 <br style="" class="yiv1581396851">LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503<br style="" class="yiv1581396851"> 0.4082483 0.7071068 0.5773503<br style="" class="yiv1581396851"> -0.8164966 0.0000000 0.5773503<br style="" class="yiv1581396851"> 48 NUMBER OF SYMMETRY OPERATIONS<br></font></pre><div dir="ltr" id="yiv1581396851yui_3_16_0_1_1418174717517_9686"><font size="3"><span>Please help me out,</span></font></div><div id="yiv1581396851yui_3_16_0_1_1418174717517_10025" dir="ltr"><font size="3"><span></span></font></div><div id="yiv1581396851yui_3_16_0_1_1418174717517_9687"><div id="yiv1581396851yui_3_16_0_1_1418174717517_10026" dir="ltr"><font size="3">Best regards, <br></font></div></div><div id="yiv1581396851yui_3_16_0_1_1418174717517_9688" class="yiv1581396851signature"><font id="yiv1581396851yui_3_16_0_1_1418174717517_10027" size="3"><span id="yiv1581396851yui_3_16_0_1_1418174717517_9689" style="font-size:medium;">Temuujin Bayaraa<br></span></font></div></div></div></div><br><br></div> </div> </div> </div> </div></body></html>