[Wien] Defining K-path for Triclinic Materials
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nihy at shanghaitech.edu.cn
Wed Sep 5 15:41:25 CEST 2018
Dear all:
I have had some problems in calculating band structure and error occurs in x lapw1 -band -p
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:
K.1 *****-6000*****2 0 500 2.0-8.00 8.00 k-list generated by XCrySDen
*****-5976*****2 0 500 2.0
*****-5952*****2 0 500 2.0
*****-5928*****2 0 500 2.0
*****-5904*****2 0 500 2.0
*****-5880*****2 0 500 2.0
*****-5856*****2 0 500 2.0
*****-5832*****2 0 500 2.0
*****-5808*****2 0 500 2.0
*****-5784*****2 0 500 2.0
*****-5760*****2 0 500 2.0
*****-5736*****2 0 500 2.0
*****-5712*****2 0 500 2.0
*****-5688*****2 0 500 2.0
*****-5664*****2 0 500 2.0
*****-5640*****2 0 500 2.0
*****-5616*****2 0 500 2.0
*****-5592*****2 0 500 2.0
*****-5568*****20500 2.0
*****-5544*****20500 2.0
*****-5520*****20500 2.0
*****-5496*****20500 2.0
*****-5472*****20500 2.0
*****-5448*****20500 2.0
*****-5424*****20500 2.0
..... till the end, and it rises error during calculation.
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.
The path I put is like:
K.1 0 0 0 200 2.0-8.00 8.00 k-list generated by XCrySDen
2 1 2 200 2.0
4 2 4 200 2.0
6 3 6 200 2.0
8 4 8 200 2.0
10 5 10 200 2.0
12 6 12 200 2.0
14 7 14 200 2.0
16 8 16 200 2.0
18 9 18 200 2.0
20 10 20 200 2.0
22 11 22 200 2.0
24 12 24 200 2.0
26 13 26 200 2.0
28 14 28 200 2.0
30 15 30 200 2.0
32 16 32 200 2.0
34 17 34 200 2.0
36 18 36 200 2.0
38 19 38 200 2.0
40 20 40 200 2.0
42 21 42 200 2.0
44 22 44 200 2.0
46 23 46 200 2.0
48 24 48 200 2.0
50 25 50 200 2.0
52 26 52 200 2.0
54 27 54 200 2.0
56 28 56 200 2.0
58 29 58 200 2.0
60 30 60 200 2.0
62 31 62 200 2.0
64 32 64 200 2.0
66 33 66 200 2.0
68 34 68 200 2.0
70 35 70 200 2.0
72 36 72 200 2.0
74 37 74 200 2.0
76 38 76 200 2.0
78 39 78 200 2.0
80 40 80 200 2.0
82 41 82 200 2.0
84 42 84 200 2.0
86 43 86 200 2.0
88 44 88 200 2.0
90 45 90 200 2.0
92 46 92 200 2.0
94 47 94 200 2.0
96 48 96 200 2.0
98 49 98 200 2.0
100 50 100 200 2.0
102 51 102 200 2.0
104 52 104 200 2.0
106 53 106 200 2.0
108 54 108 200 2.0
110 55 110 200 2.0
112 56 112 200 2.0
114 57 114 200 2.0
116 58 116 200 2.0
118 59 118 200 2.0
K.2 120 60 120 200 2.0
118 59 118 200 2.0
116 58 116 200 2.0
114 57 114 200 2.0the definition o
... till the end
and the error log of x lapw1 -band -p gives
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
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.
Thank you very much.
Sincerely
Haoyang Ni
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