[Wien] Defining K-path for Triclinic Materials
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Sep 5 16:57:05 CEST 2018
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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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