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<p>Hi, when I do runsp_lapw -orb -so -cc 0.000001, I got an error message in case.uplapwdm file: <span>Error in LAPW2DM. Not sure when went wrong.</span></p>
<p><span><br>
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<p><span></span></p>
<div>> lapw0 (23:45:22) 3.6u 0.0s 0:03.77 97.0% 0+0k 33408+1536io 21pf+0w</div>
<div>> orb -up (23:45:26) 0.0u 0.0s 0:00.05 0.0% 0+0k 2368+40io 3pf+0w</div>
<div>> orb -dn (23:45:26) 0.0u 0.0s 0:00.01 0.0% 0+0k 168+40io 0pf+0w</div>
<div>> lapw1 -up (23:45:26) 123.2u 1.6s 2:05.39 99.5% 0+0k 31672+1784960io 33pf+0w</div>
<div>> lapw1 -dn (23:47:32) 123.7u 1.5s 2:05.53 99.8% 0+0k 584+1782000io 0pf+0w</div>
<div>> lapwso -up -orb (23:49:38) 316.9u 1.7s 5:20.85 99.3% 0+0k 3564952+3588112io 12pf+0w</div>
<div>> lapw2 -up -c -so (23:54:59) 24.5u 1.1s 0:26.38 97.4% 0+0k 1800000+4280io 5pf+0w</div>
<div>> lapw2 -dn -c -so (23:55:25) 24.4u 1.0s 0:26.19 97.6% 0+0k 1790264+4248io 0pf+0w</div>
<div>> lapwdm -up -c -so (23:55:52) 0.0u 0.0s 0:00.11 54.5% 0+0k 2688+32io 3pf+0w</div>
<div><br>
</div>
<div>> stop error</div>
<div><br>
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Here's the case.struct, case.indm(c), case.inorb(c) and case.inso to reproduce to error.
<p></p>
<p><span><br>
</span></p>
<p><span>case.struct</span></p>
<p><span></p>
<div><br>
</div>
<div></div>
<div>
<div>Eu3BiAs </div>
<div>P LATTICE,NONEQUIV.ATOMS: 3 221 Pm-3m </div>
<div>MODE OF CALC=RELA unit=bohr </div>
<div> 12.684500 12.684500 12.684500 90.000000 90.000000 90.000000 </div>
<div>ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</div>
<div> MULT= 1 ISPLIT= 2</div>
<div>Bi1 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 83.0 </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>ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000</div>
<div> MULT= 1 ISPLIT= 2</div>
<div>As1 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 33.0 </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>ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000</div>
<div> MULT= 3 ISPLIT=-2</div>
<div> -3: X=0.50000000 Y=0.00000000 Z=0.50000000</div>
<div> -3: X=0.50000000 Y=0.50000000 Z=0.00000000</div>
<div>Eu1 NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 63.0 </div>
<div>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000</div>
<div> 0.0000000 1.0000000 0.0000000</div>
<div> -1.0000000 0.0000000 0.0000000</div>
<div> 48 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>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 2</div>
<div>-1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 3</div>
<div> 1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 4</div>
<div> 0 0 1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 5</div>
<div> 0 0 1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 6</div>
<div> 0 0-1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 7</div>
<div> 0 0-1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 8</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 9</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 10</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 11</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 12</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 13</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 14</div>
<div> 0 1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 15</div>
<div> 0-1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 16</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 17</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 18</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 19</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 20</div>
<div> 0 0 1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 21</div>
<div> 0 0 1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 22</div>
<div> 0 0-1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 23</div>
<div> 0 0-1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 24</div>
<div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 25</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 26</div>
<div> 1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 27</div>
<div>-1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 28</div>
<div> 0 0-1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 29</div>
<div> 0 0-1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 30</div>
<div> 0 0 1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 31</div>
<div> 0 0 1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 32</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 33</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 34</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 35</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 36</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 37</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 38</div>
<div> 0-1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 39</div>
<div> 0 1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 40</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 41</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 42</div>
<div> 1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 43</div>
<div>-1 0 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 44</div>
<div> 0 0-1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 45</div>
<div> 0 0-1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 46</div>
<div> 0 0 1 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div>-1 0 0 0.00000000</div>
<div> 47</div>
<div> 0 0 1 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 1 0 0 0.00000000</div>
<div> 48</div>
<br>
</div>
<div>case.indm(c)</div>
<div>
<div>-9. Emin cutoff energy</div>
<div>1 number of atoms for which density matrix is calculated</div>
<div>3 1 3 index of 1st atom, number of L's, L1</div>
<div>0 0 r-index, (l,s)-index</div>
<div><br>
</div>
</div>
<div>case.inorb(c)</div>
<div>
<div>1 1 0 nmod, natorb, ipr</div>
<div>PRATT,1.0 mixmod, amix</div>
<div>3 1 3 iatom nlorb, lorb</div>
<div>1 nsic (LDA+U(SIC) used)</div>
<div>7.0 1.0 U J</div>
<div><br>
</div>
</div>
<div>case.inso</div>
<div>
<div>WFFIL</div>
<div>4 0 0 llmax,ipr,kpot</div>
<div>-10 1.5 Emin, Emax</div>
<div> 0 0 1 h,k,l (direction of magnetization)</div>
<div> 3 number of atoms with RLO</div>
<div>1 0.30 0.000 CONT atom-number, E-param for RLO</div>
<div>2 0.30 0.000 CONT atom-number, E-param for RLO</div>
<div>3 -1.62 0.002 CONT atom-number, E-param for RLO</div>
<div>0 0 number of atoms without SO, atomnumbers</div>
</div>
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