<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>