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<div class="moz-cite-prefix">For space group 227_Fd-3m, you need to
enter the structure parameters in the Origin 2 setting, but it
looks like you might have entered them in the Origin 1 setting [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08164.html</a>
].<br>
<br>
On 12/9/2014 7:14 PM, bayarr temuujin wrote:<br>
</div>
<blockquote
cite="mid:796952689.7576280.1418177641972.JavaMail.yahoo@jws10641.mail.bf1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:16px">
<div class="qtdSeparateBR"><br>
<br>
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<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
my structer:
CuFe2O4
F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m
MODE OF CALC=RELA unit=ang
15.235923 15.235923 15.235923 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 4
-1: X=0.00000000 Y=0.25000000 Z=0.25000000
-1: X=0.25000000 Y=0.25000000 Z=0.00000000
-1: X=0.25000000 Y=0.00000000 Z=0.25000000
Cu NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 29.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM 2: X=0.62500000 Y=0.62500000 Z=0.62500000
MULT= 2 ISPLIT= 2
2: X=0.37500000 Y=0.37500000 Z=0.37500000
Fe NPT= 781 R0=0.00005000 RMT= 0.1600 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.38672200 Y=0.38672200 Z=0.38672200
MULT= 8 ISPLIT= 4
-3: X=0.61327800 Y=0.61327800 Z=0.61327800
-3: X=0.61327800 Y=0.63672200 Z=0.63672200
-3: X=0.38672200 Y=0.86327800 Z=0.86327800
-3: X=0.86327800 Y=0.86327800 Z=0.38672200
-3: X=0.63672200 Y=0.63672200 Z=0.61327800
-3: X=0.63672200 Y=0.61327800 Z=0.63672200
-3: X=0.86327800 Y=0.38672200 Z=0.86327800
O NPT= 781 R0=0.00010000 RMT= 0.1400 Z: 8.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
48 NUMBER OF SYMMETRY OPERATIONS
</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>
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</blockquote>
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