[xcrysden] K-path output
Gavin Abo
gsabo at crimson.ua.edu
Thu May 23 12:11:59 CEST 2019
The .kpf gives XCrySDen's general information format:
http://www.xcrysden.org/doc/kpath.html
Do you need .pwscf?
In XCrySDen 1.5.60:
1. Clicked File -> Open PWscf... -> Open PWscf Output File
2. Selected the nscf.out that you attached, then clicked OK
3. Selected "do not reduce dimensionality", then clicked OK
4. Clicked Continue
5. Clicked Tools -> k-path Selection
6. Clicked Close
7. Selected k-path points, then clicked OK
8. For "Total number of k-points along the path", put 300
9. Clicked OK
10. For "File name", used: test.pwscf
11. Clicked Save, then clicked Close
12. It gave the attached test.pwscf with 299 k-points
On 5/22/2019 10:44 AM, Hud Wahab wrote:
> Hello
>
> I am trying to run bandstructure experiment and need to extract the
> k-path for bands.x.
>
> I opened the output of nscf.out in xcrysden ( see attached ). Chose
> the k-path, input 300 number of points along the k-path, and saved the
> file as xcrysden k-path file .kpf. However, the output does not show
> 300 k-points (see attached).
>
> How do I get that output? please advise
>
> Cheers,
>
> Hud
>
> University of Wyoming
> 1000 E University Ave
> Laramie, WY 82072
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20190523/adbc76a5/attachment-0001.htm
-------------- next part --------------
K_POINTS crystal
299
0.0000000000 0.0000000000 0.0000000000 1.0
0.0045871560 0.0000000000 0.0000000000 1.0
0.0091743119 0.0000000000 0.0000000000 1.0
0.0137614679 0.0000000000 0.0000000000 1.0
0.0183486239 0.0000000000 0.0000000000 1.0
0.0229357798 0.0000000000 0.0000000000 1.0
0.0275229358 0.0000000000 0.0000000000 1.0
0.0321100917 0.0000000000 0.0000000000 1.0
0.0366972477 0.0000000000 0.0000000000 1.0
0.0412844037 0.0000000000 0.0000000000 1.0
0.0458715596 0.0000000000 0.0000000000 1.0
0.0504587156 0.0000000000 0.0000000000 1.0
0.0550458716 0.0000000000 0.0000000000 1.0
0.0596330275 0.0000000000 0.0000000000 1.0
0.0642201835 0.0000000000 0.0000000000 1.0
0.0688073394 0.0000000000 0.0000000000 1.0
0.0733944954 0.0000000000 0.0000000000 1.0
0.0779816514 0.0000000000 0.0000000000 1.0
0.0825688073 0.0000000000 0.0000000000 1.0
0.0871559633 0.0000000000 0.0000000000 1.0
0.0917431193 0.0000000000 0.0000000000 1.0
0.0963302752 0.0000000000 0.0000000000 1.0
0.1009174312 0.0000000000 0.0000000000 1.0
0.1055045872 0.0000000000 0.0000000000 1.0
0.1100917431 0.0000000000 0.0000000000 1.0
0.1146788991 0.0000000000 0.0000000000 1.0
0.1192660550 0.0000000000 0.0000000000 1.0
0.1238532110 0.0000000000 0.0000000000 1.0
0.1284403670 0.0000000000 0.0000000000 1.0
0.1330275229 0.0000000000 0.0000000000 1.0
0.1376146789 0.0000000000 0.0000000000 1.0
0.1422018349 0.0000000000 0.0000000000 1.0
0.1467889908 0.0000000000 0.0000000000 1.0
0.1513761468 0.0000000000 0.0000000000 1.0
0.1559633028 0.0000000000 0.0000000000 1.0
0.1605504587 0.0000000000 0.0000000000 1.0
0.1651376147 0.0000000000 0.0000000000 1.0
0.1697247706 0.0000000000 0.0000000000 1.0
0.1743119266 0.0000000000 0.0000000000 1.0
0.1788990826 0.0000000000 0.0000000000 1.0
0.1834862385 0.0000000000 0.0000000000 1.0
0.1880733945 0.0000000000 0.0000000000 1.0
0.1926605505 0.0000000000 0.0000000000 1.0
0.1972477064 0.0000000000 0.0000000000 1.0
0.2018348624 0.0000000000 0.0000000000 1.0
0.2064220183 0.0000000000 0.0000000000 1.0
0.2110091743 0.0000000000 0.0000000000 1.0
0.2155963303 0.0000000000 0.0000000000 1.0
0.2201834862 0.0000000000 0.0000000000 1.0
0.2247706422 0.0000000000 0.0000000000 1.0
0.2293577982 0.0000000000 0.0000000000 1.0
0.2339449541 0.0000000000 0.0000000000 1.0
0.2385321101 0.0000000000 0.0000000000 1.0
0.2431192661 0.0000000000 0.0000000000 1.0
0.2477064220 0.0000000000 0.0000000000 1.0
0.2522935780 0.0000000000 0.0000000000 1.0
0.2568807339 0.0000000000 0.0000000000 1.0
0.2614678899 0.0000000000 0.0000000000 1.0
0.2660550459 0.0000000000 0.0000000000 1.0
0.2706422018 0.0000000000 0.0000000000 1.0
0.2752293578 0.0000000000 0.0000000000 1.0
0.2798165138 0.0000000000 0.0000000000 1.0
0.2844036697 0.0000000000 0.0000000000 1.0
0.2889908257 0.0000000000 0.0000000000 1.0
0.2935779817 0.0000000000 0.0000000000 1.0
0.2981651376 0.0000000000 0.0000000000 1.0
0.3027522936 0.0000000000 0.0000000000 1.0
0.3073394495 0.0000000000 0.0000000000 1.0
0.3119266055 0.0000000000 0.0000000000 1.0
0.3165137615 0.0000000000 0.0000000000 1.0
0.3211009174 0.0000000000 0.0000000000 1.0
0.3256880734 0.0000000000 0.0000000000 1.0
0.3302752294 0.0000000000 0.0000000000 1.0
0.3348623853 0.0000000000 0.0000000000 1.0
0.3394495413 0.0000000000 0.0000000000 1.0
0.3440366972 0.0000000000 0.0000000000 1.0
0.3486238532 0.0000000000 0.0000000000 1.0
0.3532110092 0.0000000000 0.0000000000 1.0
0.3577981651 0.0000000000 0.0000000000 1.0
0.3623853211 0.0000000000 0.0000000000 1.0
0.3669724771 0.0000000000 0.0000000000 1.0
0.3715596330 0.0000000000 0.0000000000 1.0
0.3761467890 0.0000000000 0.0000000000 1.0
0.3807339450 0.0000000000 0.0000000000 1.0
0.3853211009 0.0000000000 0.0000000000 1.0
0.3899082569 0.0000000000 0.0000000000 1.0
0.3944954128 0.0000000000 0.0000000000 1.0
0.3990825688 0.0000000000 0.0000000000 1.0
0.4036697248 0.0000000000 0.0000000000 1.0
0.4082568807 0.0000000000 0.0000000000 1.0
0.4128440367 0.0000000000 0.0000000000 1.0
0.4174311927 0.0000000000 0.0000000000 1.0
0.4220183486 0.0000000000 0.0000000000 1.0
0.4266055046 0.0000000000 0.0000000000 1.0
0.4311926606 0.0000000000 0.0000000000 1.0
0.4357798165 0.0000000000 0.0000000000 1.0
0.4403669725 0.0000000000 0.0000000000 1.0
0.4449541284 0.0000000000 0.0000000000 1.0
0.4495412844 0.0000000000 0.0000000000 1.0
0.4541284404 0.0000000000 0.0000000000 1.0
0.4587155963 0.0000000000 0.0000000000 1.0
0.4633027523 0.0000000000 0.0000000000 1.0
0.4678899083 0.0000000000 0.0000000000 1.0
0.4724770642 0.0000000000 0.0000000000 1.0
0.4770642202 0.0000000000 0.0000000000 1.0
0.4816513761 0.0000000000 0.0000000000 1.0
0.4862385321 0.0000000000 0.0000000000 1.0
0.4908256881 0.0000000000 0.0000000000 1.0
0.4954128440 0.0000000000 0.0000000000 1.0
0.5000000000 0.0000000000 0.0000000000 1.0
0.4973544444 0.0052909524 0.0000000000 1.0
0.4947088889 0.0105819048 0.0000000000 1.0
0.4920633333 0.0158728571 0.0000000000 1.0
0.4894177778 0.0211638095 0.0000000000 1.0
0.4867722222 0.0264547619 0.0000000000 1.0
0.4841266667 0.0317457143 0.0000000000 1.0
0.4814811111 0.0370366667 0.0000000000 1.0
0.4788355556 0.0423276190 0.0000000000 1.0
0.4761900000 0.0476185714 0.0000000000 1.0
0.4735444444 0.0529095238 0.0000000000 1.0
0.4708988889 0.0582004762 0.0000000000 1.0
0.4682533333 0.0634914286 0.0000000000 1.0
0.4656077778 0.0687823810 0.0000000000 1.0
0.4629622222 0.0740733333 0.0000000000 1.0
0.4603166667 0.0793642857 0.0000000000 1.0
0.4576711111 0.0846552381 0.0000000000 1.0
0.4550255556 0.0899461905 0.0000000000 1.0
0.4523800000 0.0952371429 0.0000000000 1.0
0.4497344444 0.1005280952 0.0000000000 1.0
0.4470888889 0.1058190476 0.0000000000 1.0
0.4444433333 0.1111100000 0.0000000000 1.0
0.4417977778 0.1164009524 0.0000000000 1.0
0.4391522222 0.1216919048 0.0000000000 1.0
0.4365066667 0.1269828571 0.0000000000 1.0
0.4338611111 0.1322738095 0.0000000000 1.0
0.4312155556 0.1375647619 0.0000000000 1.0
0.4285700000 0.1428557143 0.0000000000 1.0
0.4259244444 0.1481466667 0.0000000000 1.0
0.4232788889 0.1534376190 0.0000000000 1.0
0.4206333333 0.1587285714 0.0000000000 1.0
0.4179877778 0.1640195238 0.0000000000 1.0
0.4153422222 0.1693104762 0.0000000000 1.0
0.4126966667 0.1746014286 0.0000000000 1.0
0.4100511111 0.1798923810 0.0000000000 1.0
0.4074055556 0.1851833333 0.0000000000 1.0
0.4047600000 0.1904742857 0.0000000000 1.0
0.4021144444 0.1957652381 0.0000000000 1.0
0.3994688889 0.2010561905 0.0000000000 1.0
0.3968233333 0.2063471429 0.0000000000 1.0
0.3941777778 0.2116380952 0.0000000000 1.0
0.3915322222 0.2169290476 0.0000000000 1.0
0.3888866667 0.2222200000 0.0000000000 1.0
0.3862411111 0.2275109524 0.0000000000 1.0
0.3835955556 0.2328019048 0.0000000000 1.0
0.3809500000 0.2380928571 0.0000000000 1.0
0.3783044444 0.2433838095 0.0000000000 1.0
0.3756588889 0.2486747619 0.0000000000 1.0
0.3730133333 0.2539657143 0.0000000000 1.0
0.3703677778 0.2592566667 0.0000000000 1.0
0.3677222222 0.2645476190 0.0000000000 1.0
0.3650766667 0.2698385714 0.0000000000 1.0
0.3624311111 0.2751295238 0.0000000000 1.0
0.3597855556 0.2804204762 0.0000000000 1.0
0.3571400000 0.2857114286 0.0000000000 1.0
0.3544944444 0.2910023810 0.0000000000 1.0
0.3518488889 0.2962933333 0.0000000000 1.0
0.3492033333 0.3015842857 0.0000000000 1.0
0.3465577778 0.3068752381 0.0000000000 1.0
0.3439122222 0.3121661905 0.0000000000 1.0
0.3412666667 0.3174571429 0.0000000000 1.0
0.3386211111 0.3227480952 0.0000000000 1.0
0.3359755556 0.3280390476 0.0000000000 1.0
0.3333300000 0.3333300000 0.0000000000 1.0
0.3306845238 0.3306845238 0.0000000000 1.0
0.3280390476 0.3280390476 0.0000000000 1.0
0.3253935714 0.3253935714 0.0000000000 1.0
0.3227480952 0.3227480952 0.0000000000 1.0
0.3201026190 0.3201026190 0.0000000000 1.0
0.3174571429 0.3174571429 0.0000000000 1.0
0.3148116667 0.3148116667 0.0000000000 1.0
0.3121661905 0.3121661905 0.0000000000 1.0
0.3095207143 0.3095207143 0.0000000000 1.0
0.3068752381 0.3068752381 0.0000000000 1.0
0.3042297619 0.3042297619 0.0000000000 1.0
0.3015842857 0.3015842857 0.0000000000 1.0
0.2989388095 0.2989388095 0.0000000000 1.0
0.2962933333 0.2962933333 0.0000000000 1.0
0.2936478571 0.2936478571 0.0000000000 1.0
0.2910023810 0.2910023810 0.0000000000 1.0
0.2883569048 0.2883569048 0.0000000000 1.0
0.2857114286 0.2857114286 0.0000000000 1.0
0.2830659524 0.2830659524 0.0000000000 1.0
0.2804204762 0.2804204762 0.0000000000 1.0
0.2777750000 0.2777750000 0.0000000000 1.0
0.2751295238 0.2751295238 0.0000000000 1.0
0.2724840476 0.2724840476 0.0000000000 1.0
0.2698385714 0.2698385714 0.0000000000 1.0
0.2671930952 0.2671930952 0.0000000000 1.0
0.2645476190 0.2645476190 0.0000000000 1.0
0.2619021429 0.2619021429 0.0000000000 1.0
0.2592566667 0.2592566667 0.0000000000 1.0
0.2566111905 0.2566111905 0.0000000000 1.0
0.2539657143 0.2539657143 0.0000000000 1.0
0.2513202381 0.2513202381 0.0000000000 1.0
0.2486747619 0.2486747619 0.0000000000 1.0
0.2460292857 0.2460292857 0.0000000000 1.0
0.2433838095 0.2433838095 0.0000000000 1.0
0.2407383333 0.2407383333 0.0000000000 1.0
0.2380928571 0.2380928571 0.0000000000 1.0
0.2354473810 0.2354473810 0.0000000000 1.0
0.2328019048 0.2328019048 0.0000000000 1.0
0.2301564286 0.2301564286 0.0000000000 1.0
0.2275109524 0.2275109524 0.0000000000 1.0
0.2248654762 0.2248654762 0.0000000000 1.0
0.2222200000 0.2222200000 0.0000000000 1.0
0.2195745238 0.2195745238 0.0000000000 1.0
0.2169290476 0.2169290476 0.0000000000 1.0
0.2142835714 0.2142835714 0.0000000000 1.0
0.2116380952 0.2116380952 0.0000000000 1.0
0.2089926190 0.2089926190 0.0000000000 1.0
0.2063471429 0.2063471429 0.0000000000 1.0
0.2037016667 0.2037016667 0.0000000000 1.0
0.2010561905 0.2010561905 0.0000000000 1.0
0.1984107143 0.1984107143 0.0000000000 1.0
0.1957652381 0.1957652381 0.0000000000 1.0
0.1931197619 0.1931197619 0.0000000000 1.0
0.1904742857 0.1904742857 0.0000000000 1.0
0.1878288095 0.1878288095 0.0000000000 1.0
0.1851833333 0.1851833333 0.0000000000 1.0
0.1825378571 0.1825378571 0.0000000000 1.0
0.1798923810 0.1798923810 0.0000000000 1.0
0.1772469048 0.1772469048 0.0000000000 1.0
0.1746014286 0.1746014286 0.0000000000 1.0
0.1719559524 0.1719559524 0.0000000000 1.0
0.1693104762 0.1693104762 0.0000000000 1.0
0.1666650000 0.1666650000 0.0000000000 1.0
0.1640195238 0.1640195238 0.0000000000 1.0
0.1613740476 0.1613740476 0.0000000000 1.0
0.1587285714 0.1587285714 0.0000000000 1.0
0.1560830952 0.1560830952 0.0000000000 1.0
0.1534376190 0.1534376190 0.0000000000 1.0
0.1507921429 0.1507921429 0.0000000000 1.0
0.1481466667 0.1481466667 0.0000000000 1.0
0.1455011905 0.1455011905 0.0000000000 1.0
0.1428557143 0.1428557143 0.0000000000 1.0
0.1402102381 0.1402102381 0.0000000000 1.0
0.1375647619 0.1375647619 0.0000000000 1.0
0.1349192857 0.1349192857 0.0000000000 1.0
0.1322738095 0.1322738095 0.0000000000 1.0
0.1296283333 0.1296283333 0.0000000000 1.0
0.1269828571 0.1269828571 0.0000000000 1.0
0.1243373810 0.1243373810 0.0000000000 1.0
0.1216919048 0.1216919048 0.0000000000 1.0
0.1190464286 0.1190464286 0.0000000000 1.0
0.1164009524 0.1164009524 0.0000000000 1.0
0.1137554762 0.1137554762 0.0000000000 1.0
0.1111100000 0.1111100000 0.0000000000 1.0
0.1084645238 0.1084645238 0.0000000000 1.0
0.1058190476 0.1058190476 0.0000000000 1.0
0.1031735714 0.1031735714 0.0000000000 1.0
0.1005280952 0.1005280952 0.0000000000 1.0
0.0978826190 0.0978826190 0.0000000000 1.0
0.0952371429 0.0952371429 0.0000000000 1.0
0.0925916667 0.0925916667 0.0000000000 1.0
0.0899461905 0.0899461905 0.0000000000 1.0
0.0873007143 0.0873007143 0.0000000000 1.0
0.0846552381 0.0846552381 0.0000000000 1.0
0.0820097619 0.0820097619 0.0000000000 1.0
0.0793642857 0.0793642857 0.0000000000 1.0
0.0767188095 0.0767188095 0.0000000000 1.0
0.0740733333 0.0740733333 0.0000000000 1.0
0.0714278571 0.0714278571 0.0000000000 1.0
0.0687823810 0.0687823810 0.0000000000 1.0
0.0661369048 0.0661369048 0.0000000000 1.0
0.0634914286 0.0634914286 0.0000000000 1.0
0.0608459524 0.0608459524 0.0000000000 1.0
0.0582004762 0.0582004762 0.0000000000 1.0
0.0555550000 0.0555550000 0.0000000000 1.0
0.0529095238 0.0529095238 0.0000000000 1.0
0.0502640476 0.0502640476 0.0000000000 1.0
0.0476185714 0.0476185714 0.0000000000 1.0
0.0449730952 0.0449730952 0.0000000000 1.0
0.0423276190 0.0423276190 0.0000000000 1.0
0.0396821429 0.0396821429 0.0000000000 1.0
0.0370366667 0.0370366667 0.0000000000 1.0
0.0343911905 0.0343911905 0.0000000000 1.0
0.0317457143 0.0317457143 0.0000000000 1.0
0.0291002381 0.0291002381 0.0000000000 1.0
0.0264547619 0.0264547619 0.0000000000 1.0
0.0238092857 0.0238092857 0.0000000000 1.0
0.0211638095 0.0211638095 0.0000000000 1.0
0.0185183333 0.0185183333 0.0000000000 1.0
0.0158728571 0.0158728571 0.0000000000 1.0
0.0132273810 0.0132273810 0.0000000000 1.0
0.0105819048 0.0105819048 0.0000000000 1.0
0.0079364286 0.0079364286 0.0000000000 1.0
0.0052909524 0.0052909524 0.0000000000 1.0
0.0026454762 0.0026454762 0.0000000000 1.0
0.0000000000 0.0000000000 0.0000000000 1.0
More information about the XCrySDen
mailing list