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<body class='hmmessage'><div dir='ltr'><br><br><div><hr id="stopSpelling">From: hammad_tarek@hotmail.com<br>To: wien-bounces@zeus.theochem.tuwien.ac.at<br>Subject: Error in lapw1<br>Date: Fri, 22 Apr 2016 23:58:14 +0000<br><br>
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<div dir="ltr">Dear all <br>I am trying to perform spin polarized calculations for Er2Fe14Si3. I first of all get the structure file of the parent compound namely " Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50 k-points and RKMAX of 7.<br>However, I got this error:<br> " Error in LAPW1 'SELECT' - no energy limits found for atom 6 L= 0 'SELECT' - E-bottom -0.10368 E-top -200.00000 " !!!!!!.<br><br>I used the following structure file for the parent compound :<br>blebleble <br>H LATTICE,NONEQUIV.ATOMS 6 194 P63/mmc <br>MODE OF CALC=RELA unit=bohr<br> 15.956281 15.956281 15.623878 90.000000 90.000000120.000000<br>ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000<br> MULT= 6 ISPLIT=15<br> -1: X=0.50000000 Y=0.50000000 Z=0.50000000<br> -1: X=0.00000000 Y=0.50000000 Z=0.00000000<br> -1: X=0.50000000 Y=0.00000000 Z=0.50000000<br> -1: X=0.50000000 Y=0.50000000 Z=0.00000000<br> -1: X=0.00000000 Y=0.50000000 Z=0.50000000<br>Fe NPT= 781 R0=.000050000 RMT= 2.00000 Z: 26.00000<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=0.33000000 Y=0.95940000 Z=0.25000000<br> MULT=12 ISPLIT=15<br> -2: X=0.37060000 Y=0.33000000 Z=0.75000000<br> -2: X=0.04060000 Y=0.37060000 Z=0.25000000<br> -2: X=0.67000000 Y=0.04060000 Z=0.75000000<br> -2: X=0.62940000 Y=0.67000000 Z=0.25000000<br> -2: X=0.95940000 Y=0.62940000 Z=0.75000000<br> -2: X=0.04060000 Y=0.67000000 Z=0.25000000<br> -2: X=0.37060000 Y=0.04060000 Z=0.75000000<br> -2: X=0.33000000 Y=0.37060000 Z=0.25000000<br> -2: X=0.95940000 Y=0.33000000 Z=0.75000000<br> -2: X=0.62940000 Y=0.95940000 Z=0.25000000<br> -2: X=0.67000000 Y=0.62940000 Z=0.75000000<br>Fe NPT= 781 R0=.000050000 RMT= 2.00000 Z: 26.00000<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=0.33333333 Y=0.66666667 Z=0.10590000<br> MULT= 4 ISPLIT=15<br> -3: X=0.66666667 Y=0.33333333 Z=0.60590000<br> -3: X=0.33333333 Y=0.66666667 Z=0.39410000<br> -3: X=0.66666667 Y=0.33333333 Z=0.89410000<br>Fe NPT= 781 R0=.000050000 RMT= 2.00000 Z: 26.00000<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=0.16510000 Y=0.33020000 Z=0.98360000<br> MULT=12 ISPLIT=15<br> -4: X=0.83490000 Y=0.16510000 Z=0.48360000<br> -4: X=0.66980000 Y=0.83490000 Z=0.98360000<br> -4: X=0.83490000 Y=0.66980000 Z=0.48360000<br> -4: X=0.16510000 Y=0.83490000 Z=0.98360000<br> -4: X=0.33020000 Y=0.16510000 Z=0.48360000<br> -4: X=0.66980000 Y=0.83490000 Z=0.51640000<br> -4: X=0.83490000 Y=0.66980000 Z=0.01640000<br> -4: X=0.16510000 Y=0.83490000 Z=0.51640000<br> -4: X=0.33020000 Y=0.16510000 Z=0.01640000<br> -4: X=0.16510000 Y=0.33020000 Z=0.51640000<br> -4: X=0.83490000 Y=0.16510000 Z=0.01640000<br>Fe NPT= 781 R0=.000050000 RMT= 2.00000 Z: 26.00000<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=0.33333333 Y=0.66666667 Z=0.75000000<br> MULT= 2 ISPLIT=15<br> -5: X=0.66666667 Y=0.33333333 Z=0.25000000<br>Er NPT= 781 R0=.000010000 RMT= 2.00000 Z: 68.00000<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 -6: X=0.00000000 Y=0.00000000 Z=0.25000000<br> MULT= 2 ISPLIT=15<br> -6: X=0.00000000 Y=0.00000000 Z=0.75000000<br>Er NPT= 781 R0=.000010000 RMT= 2.00000 Z: 68.00000<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> 0 NUMBER OF SYMMETRY OPERATIONS <br><br>and after substitution:<br><br>blebleble <br>H LATTICE,NONEQUIV.ATOMS: 6194_P63/mmc <br>MODE OF CALC=RELA unit=bohr <br> 15.956281 15.956281 15.623878 90.000000 90.000000120.000000 <br>ATOM -1: X=0.50000000 Y=0.00000000 Z=0.00000000<br> MULT= 6 ISPLIT= 8<br> -1: X=0.50000000 Y=0.50000000 Z=0.50000000<br> -1: X=0.00000000 Y=0.50000000 Z=0.50000000<br> -1: X=0.00000000 Y=0.50000000 Z=0.00000000<br> -1: X=0.50000000 Y=0.00000000 Z=0.50000000<br> -1: X=0.50000000 Y=0.50000000 Z=0.00000000<br>Si NPT= 781 R0=0.00010000 RMT= 1.8300 Z: 14.0 <br>LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254<br> 0.0000000-0.8660254-0.5000000<br> 1.0000000 0.0000000 0.0000000<br>ATOM -2: X=0.33000000 Y=0.95940000 Z=0.25000000<br> MULT=12 ISPLIT= 8<br> -2: X=0.67000000 Y=0.04060000 Z=0.75000000<br> -2: X=0.37060000 Y=0.33000000 Z=0.75000000<br> -2: X=0.62940000 Y=0.67000000 Z=0.25000000<br> -2: X=0.95940000 Y=0.33000000 Z=0.75000000<br> -2: X=0.04060000 Y=0.67000000 Z=0.25000000<br> -2: X=0.04060000 Y=0.37060000 Z=0.25000000<br> -2: X=0.95940000 Y=0.62940000 Z=0.75000000<br> -2: X=0.62940000 Y=0.95940000 Z=0.25000000<br> -2: X=0.37060000 Y=0.04060000 Z=0.75000000<br> -2: X=0.67000000 Y=0.62940000 Z=0.75000000<br> -2: X=0.33000000 Y=0.37060000 Z=0.25000000<br>Fe NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 26.0 <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=0.33333333 Y=0.66666667 Z=0.10590000<br> MULT= 4 ISPLIT= 4<br> -3: X=0.66666667 Y=0.33333333 Z=0.89410000<br> -3: X=0.66666666 Y=0.33333333 Z=0.60590000<br> -3: X=0.33333334 Y=0.66666667 Z=0.39410000<br>Fe NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 26.0 <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=0.16510000 Y=0.33020000 Z=0.98360000<br> MULT=12 ISPLIT= 8<br> -4: X=0.83490000 Y=0.66980000 Z=0.01640000<br> -4: X=0.83490000 Y=0.16510000 Z=0.48360000<br> -4: X=0.16510000 Y=0.83490000 Z=0.51640000<br> -4: X=0.33020000 Y=0.16510000 Z=0.48360000<br> -4: X=0.66980000 Y=0.83490000 Z=0.51640000<br> -4: X=0.66980000 Y=0.83490000 Z=0.98360000<br> -4: X=0.33020000 Y=0.16510000 Z=0.01640000<br> -4: X=0.83490000 Y=0.66980000 Z=0.48360000<br> -4: X=0.16510000 Y=0.33020000 Z=0.51640000<br> -4: X=0.16510000 Y=0.83490000 Z=0.98360000<br> -4: X=0.83490000 Y=0.16510000 Z=0.01640000<br>Fe NPT= 781 R0=0.00005000 RMT= 2.1700 Z: 26.0 <br>LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254<br> 0.0000000-0.8660254-0.5000000<br> 1.0000000 0.0000000 0.0000000<br>ATOM -5: X=0.33333333 Y=0.66666667 Z=0.75000000<br> MULT= 2 ISPLIT= 4<br> -5: X=0.66666667 Y=0.33333333 Z=0.25000000<br>Er NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 68.0 <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 -6: X=0.00000000 Y=0.00000000 Z=0.25000000<br> MULT= 2 ISPLIT= 4<br> -6: X=0.00000000 Y=0.00000000 Z=0.75000000<br>Er NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 68.0 <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> 24 NUMBER OF SYMMETRY OPERATIONS<br>-1 0 0 0.00000000<br>-1 1 0 0.00000000<br> 0 0-1 0.00000000<br> 1<br>-1 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 2<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 3<br>-1 1 0 0.00000000<br> 0 1 0-0.00000000<br> 0 0 1 0.00000000<br> 4<br> 0-1 0-0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 5<br> 0 1 0 0.00000000<br>-1 1 0 0.00000000<br> 0 0-1 0.00000000<br> 6<br> 0-1 0-0.00000000<br> 1-1 0-0.00000000<br> 0 0 1 0.00000000<br> 7<br> 0 1 0 0.00000000<br> 1 0 0-0.00000000<br> 0 0-1 0.00000000<br> 8<br> 1-1 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 9<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 10<br> 1-1 0 0.00000000<br> 1 0 0-0.00000000<br> 0 0-1 0.00000000<br> 11<br> 1 0 0 0.00000000<br> 1-1 0 0.00000000<br> 0 0 1 0.00000000<br> 12<br> 0 1 0 0.00000000<br>-1 1 0 0.00000000<br> 0 0 1 0.50000000<br> 13<br> 0-1 0-0.00000000<br> 1-1 0-0.00000000<br> 0 0-1 0.50000000<br> 14<br>-1 1 0 0.00000000<br> 0 1 0-0.00000000<br> 0 0-1 0.50000000<br> 15<br>-1 0 0 0.00000000<br>-1 1 0 0.00000000<br> 0 0 1 0.50000000<br> 16<br> 0 1 0 0.00000000<br> 1 0 0-0.00000000<br> 0 0 1 0.50000000<br> 17<br> 0-1 0-0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.50000000<br> 18<br> 1-1 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.50000000<br> 19<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0-1 0.50000000<br> 20<br>-1 1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0-1 0.50000000<br> 21<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.50000000<br> 22<br> 1-1 0 0.00000000<br> 1 0 0-0.00000000<br> 0 0 1 0.50000000<br> 23<br> 1 0 0 0.00000000<br> 1-1 0 0.00000000<br> 0 0-1 0.50000000<br> 24<br>Would you help me please.<br>Thanks alot <br>Tarek Hammad.<br> </div></div> </div></body>
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