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<div>Dear all:</div>
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<div>I have had some problems in calculating band structure and error occurs in x lapw1 -band -p<br>
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<div>I am trying to calculate the band structure of CaAs3 which is triclinic. If a choose the k path in xcrysden, it will generate a file with the following output:</div>
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<div>K.1 *****-6000*****2 0 500 2.0-8.00 8.00 k-list generated by XCrySDen<br>
*****-5976*****2 0 500 2.0<br>
*****-5952*****2 0 500 2.0<br>
*****-5928*****2 0 500 2.0<br>
*****-5904*****2 0 500 2.0<br>
*****-5880*****2 0 500 2.0<br>
*****-5856*****2 0 500 2.0<br>
*****-5832*****2 0 500 2.0<br>
*****-5808*****2 0 500 2.0<br>
*****-5784*****2 0 500 2.0<br>
*****-5760*****2 0 500 2.0<br>
*****-5736*****2 0 500 2.0<br>
*****-5712*****2 0 500 2.0<br>
*****-5688*****2 0 500 2.0<br>
*****-5664*****2 0 500 2.0<br>
*****-5640*****2 0 500 2.0<br>
*****-5616*****2 0 500 2.0<br>
*****-5592*****2 0 500 2.0<br>
*****-5568*****20500 2.0<br>
*****-5544*****20500 2.0<br>
*****-5520*****20500 2.0<br>
*****-5496*****20500 2.0<br>
*****-5472*****20500 2.0<br>
*****-5448*****20500 2.0<br>
*****-5424*****20500 2.0</div>
<div>..... till the end, and it rises error during calculation.</div>
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<div>After that, I get a path I want to calculate in Material studio, which is from (0,0,0) to (0.6,0.3,0.6) and back to (0,0,0) and I manually enter the path in the .klist_band file but the error still occurs.</div>
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<div>The path I put is like:</div>
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<div>K.1 0 0 0 200 2.0-8.00 8.00 k-list generated by XCrySDen<br>
2 1 2 200 2.0<br>
4 2 4 200 2.0<br>
6 3 6 200 2.0<br>
8 4 8 200 2.0<br>
10 5 10 200 2.0<br>
12 6 12 200 2.0<br>
14 7 14 200 2.0<br>
16 8 16 200 2.0<br>
18 9 18 200 2.0<br>
20 10 20 200 2.0<br>
22 11 22 200 2.0<br>
24 12 24 200 2.0<br>
26 13 26 200 2.0<br>
28 14 28 200 2.0<br>
30 15 30 200 2.0<br>
32 16 32 200 2.0<br>
34 17 34 200 2.0<br>
36 18 36 200 2.0<br>
38 19 38 200 2.0<br>
40 20 40 200 2.0<br>
42 21 42 200 2.0<br>
44 22 44 200 2.0<br>
46 23 46 200 2.0<br>
48 24 48 200 2.0<br>
50 25 50 200 2.0<br>
52 26 52 200 2.0<br>
54 27 54 200 2.0<br>
56 28 56 200 2.0<br>
58 29 58 200 2.0<br>
60 30 60 200 2.0<br>
62 31 62 200 2.0<br>
64 32 64 200 2.0<br>
66 33 66 200 2.0<br>
68 34 68 200 2.0<br>
70 35 70 200 2.0<br>
72 36 72 200 2.0<br>
74 37 74 200 2.0<br>
76 38 76 200 2.0<br>
78 39 78 200 2.0<br>
80 40 80 200 2.0<br>
82 41 82 200 2.0<br>
84 42 84 200 2.0<br>
86 43 86 200 2.0<br>
88 44 88 200 2.0<br>
90 45 90 200 2.0<br>
92 46 92 200 2.0<br>
94 47 94 200 2.0<br>
96 48 96 200 2.0<br>
98 49 98 200 2.0<br>
100 50 100 200 2.0<br>
102 51 102 200 2.0<br>
104 52 104 200 2.0<br>
106 53 106 200 2.0<br>
108 54 108 200 2.0<br>
110 55 110 200 2.0<br>
112 56 112 200 2.0<br>
114 57 114 200 2.0<br>
116 58 116 200 2.0<br>
118 59 118 200 2.0<br>
K.2 120 60 120 200 2.0<br>
118 59 118 200 2.0<br>
116 58 116 200 2.0<br>
114 57 114 200 2.0the definition o</div>
<div>... till the end<br>
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<div>and the error log of x lapw1 -band -p gives</div>
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<pre>starting parallel lapw1 at Wed 5 Sep 14:39:14 BST 2018
-> starting parallel LAPW1 jobs at Wed 5 Sep 14:39:14 BST 2018
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
[1] 23110
[2] 23128
LAPW1 - Error
LAPW1 - Error
[2] + Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] + Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> ...
[1] 23163
LAPW1 - Error
[1] Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> ...
localhost(60) 0.1u 0.0s 0:00.13 92.3% 0+0k 0+6840io 0pf+0w
localhost(60) 0.0u 0.0s 0:00.09 100.0% 0+0k 0+48io 0pf+0w
localhost(1) 0.0u 0.0s 0:00.09 88.8% 0+0k 0+48io 0pf+0w
Summary of lapw1para:
localhost k=121 user=0.1 wallclock=0.31
** LAPW1 crashed!
0.3u 0.0s 0:02.19 14.6% 0+0k 0+7456io 0pf+0w
error: command /home/chen/WIEN2k_14.2/lapw1para -band lapw1.def failed</pre>
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<div>I think this is the problem of how to define the k-path(or coordination system) of triclinc in xcrysden and wien2k, so I want to ask how to define a suitable path for triclinic materials to calculate.</div>
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<div>Thank you very much.</div>
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<div>Sincerely</div>
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<div>Haoyang Ni<br>
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