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<div class="moz-cite-prefix">Your struct file looks like it as the
rounding problem mentioned before on the list (positions with 1/3
or 2/3). Run the program "x patchsymm" and see it if generates a
Gd.struct_new file with the rounding fixed. <br>
<br>
On 12/16/2012 5:58 PM, Chemam faïçal wrote:<br>
</div>
<blockquote
cite="mid:CAMsij8GGEOzWmD9XyoQoNimJyn5+XEOJM5rHDToWRHX=y5DfOg@mail.gmail.com"
type="cite">
<div dir="ltr">
<div style="font-family:arial,sans-serif;font-size:13px">Dear
Users</div>
<div style="font-family:arial,sans-serif;font-size:13px">i'm new
user to wien2k</div>
<div style="font-family:arial,sans-serif;font-size:13px">
<br>
</div>
<div style="font-family:arial,sans-serif;font-size:13px"> I try
to calculate the electronic properties of Gd,</div>
<div style="font-family:arial,sans-serif;font-size:13px">after a
starting a SCF calculation i'm blocked in </div>
<div style="font-family:arial,sans-serif;font-size:13px">
<div><b>Error in LAPW1</b></div>
<div><b> 'SELECT' - no energy limits found for L= 0
</b></div>
<div><b> 'SELECT' - E-bottom 4.25500 E-top -200.00000 </b></div>
</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br>
</div>
<div style="font-family:arial,sans-serif;font-size:13px">when
i changed the the Gd.in1 (line in red )from to </div>
<div style="font-family:arial,sans-serif;font-size:13px">
<br>
</div>
<div style="font-family:arial,sans-serif;font-size:13px">
<div><b>WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)</b></div>
<div><b> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT</b></div>
<div><b> 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global APW/LAPW)</b></div>
<div><b> 0 0.30 0.000 CONT 1</b></div>
<div><b> 0 -3.43 0.001 STOP 1 <font color="#ff0000">CONT1</font></b></div>
<div><b> 1 -1.67 0.002 CONT 1</b></div>
<div><b> 1 0.30 0.000 CONT 1</b></div>
<div><b> 3 0.30 0.005 CONT 1</b></div>
<div><b> 2 0.30 0.005 CONT 1</b></div>
<div><b>K-VECTORS FROM UNIT:4 -13.0 2.5 221
emin/emax/nband</b></div>
</div>
<div style="font-family:arial,sans-serif;font-size:13px">
i found this error</div>
<div style="font-family:arial,sans-serif;font-size:13px">
<div><b>Error in LAPW1</b></div>
<div><b> 'LOPW' - Plane waves exhausted</b> </div>
<div><br>
</div>
<div>the Gd.struct is</div>
<div>
<div>
Gd
</div>
<div>H LATTICE,NONEQUIV.ATOMS: 1194_P63/mmc
</div>
<div>MODE OF CALC=RELA unit=ang </div>
<div> 6.871047 6.871047 10.927535 90.000000
90.000000120.000000</div>
<div>ATOM -1: X=0.33330000 Y=0.66670000 Z=0.25000000</div>
<div> MULT= 6 ISPLIT= 4</div>
<div>ATOM -1:X= 0.66670000 Y=0.33330000 Z=0.75000000</div>
<div>ATOM -1:X= 0.66660000 Y=0.33330000 Z=0.75000000</div>
<div>ATOM -1:X= 0.33340000 Y=0.66670000 Z=0.25000000</div>
<div>ATOM -1:X= 0.33330000 Y=0.66660000 Z=0.25000000</div>
<div>ATOM -1:X= 0.66670000 Y=0.33340000 Z=0.75000000</div>
<div>Gd NPT= 781 R0=0.00000010 RMT= 2.0000 Z:
64.0</div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div> 24 NUMBER OF SYMMETRY OPERATIONS</div>
<div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 1</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 2</div>
<div> 0-1 0 0.00000000</div>
<div> 1-1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 3</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 4</div>
<div> 1-1 0 0.00010000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 5</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 6</div>
<div> 1 0 0 0.00000000</div>
<div> 1-1 0 0.00010000</div>
<div> 0 0 1 0.00000000</div>
<div> 7</div>
<div>-1 1 0 0.99990000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0-1 0.50000000</div>
<div> 8</div>
<div>-1 1 0 0.99990000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 9</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.50000000</div>
<div> 10</div>
<div>-1 0 0 0.00000000</div>
<div>-1 1 0 0.99990000</div>
<div> 0 0 1 0.50000000</div>
<div> 11</div>
<div> 0 1 0 0.00000000</div>
<div>-1 1 0 0.99990000</div>
<div> 0 0-1 0.00000000</div>
<div> 12</div>
<div> 0 1 0 0.00000000</div>
<div>-1 1 0 0.99990000</div>
<div> 0 0 1 0.50000000</div>
<div> 13</div>
<div> 0-1 0 0.00000000</div>
<div> 1-1 0 0.00000000</div>
<div> 0 0-1 0.50000000</div>
<div> 14</div>
<div>-1 1 0 0.99990000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.50000000</div>
<div> 15</div>
<div>-1 1 0 0.99990000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 16</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.50000000</div>
<div> 17</div>
<div>-1 0 0 0.00000000</div>
<div>-1 1 0 0.99990000</div>
<div> 0 0-1 0.00000000</div>
<div> 18</div>
<div> 1-1 0 0.00010000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0 1 0.50000000</div>
<div> 19</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0-1 0.50000000</div>
<div> 20</div>
<div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0 1 0.50000000</div>
<div> 21</div>
<div> 1-1 0 0.00010000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 22</div>
<div> 1-1 0 0.00010000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.50000000</div>
<div> 23</div>
<div> 1 0 0 0.00000000</div>
<div> 1-1 0 0.00010000</div>
<div> 0 0-1 0.50000000</div>
<div> 24</div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Regards</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</pre>
</blockquote>
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