Try to specify the k-path line by line separately and put complete path
together by concatenating the files. xcrysden tries to find a common
denominator and this is probably too large.
PS: When creating your k-mesh by hand, be sure to obey the fixed format
of this file. All columns must end at the proper position and more/less
blanks are not allowed.
On 09/05/2018 03:41 PM, 倪昊旸 wrote:
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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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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