我们以结晶并五苯（pentacene）为例，晶体结构的POSCAR如下：
Compound 2:bulk:(C 11)(H 7)4:aP(14):P1 (1):primitive:650.15
1.0
16.1188755412 0.0781414009 -0.6972845178
-0.2153177472 4.3894069983 1.4089523468
-0.2161270465 1.7328090476 9.7489649276
C H
44 28
Selective dynamics
Direct
0.221193218067 0.500157490236 0.066143063796 T T T ! C
0.375010596417 0.519614414552 0.076272634217 T T T ! C
0.528336061292 0.539692276019 0.082138550041 T T T ! C
0.681827085193 0.557207300652 0.088072019005 T T T ! C
0.835822149434 0.572472041301 0.098627319669 T T T ! C
0.147590633526 0.317304162133 0.101362254891 T T T ! C
0.299338340653 0.339184249304 0.112296907646 T T T ! C
0.452065827051 0.358271894139 0.119304985611 T T T ! C
0.604858449458 0.377512696146 0.124588667680 T T T ! C
0.757605882435 0.394109286310 0.132700059367 T T T ! C
0.909382126883 0.405992813106 0.147517351782 T T T ! C
0.147867528919 0.974929154815 0.186207373444 T T T ! C
0.299538895520 0.989561853701 0.197690320539 T T T ! C
0.452257514589 0.007328788658 0.203862382007 T T T ! C
0.604979021241 0.026815482924 0.209112591878 T T T ! C
0.757487949020 0.044521691963 0.218063784810 T T T ! C
0.909092866662 0.063495874742 0.232141358087 T T T ! C
0.221563137983 0.809800587297 0.233722085756 T T T ! C
0.375453800836 0.827238414980 0.241542739443 T T T ! C
0.528821811530 0.845391777724 0.246211824890 T T T ! C
0.681798120430 0.864443798627 0.253105916915 T T T ! C
0.835292326825 0.882064616884 0.265371361281 T T T ! C
0.220585431207 0.965478619111 0.569452103122 T T T ! C
0.374318851540 0.988671830911 0.575679615129 T T T ! C
0.527557497480 0.010335754140 0.582183439987 T T T ! C
0.680617797465 0.027965998424 0.590278018668 T T T ! C
0.834178114535 0.050551170109 0.594750730715 T T T ! C
0.147318725852 0.043046398108 0.608577777547 T T T ! C
0.298982602872 0.067889303154 0.612762190094 T T T ! C
0.451656352214 0.091002979982 0.618692926430 T T T ! C
0.604392779854 0.110502948493 0.626370870149 T T T ! C
0.757069764404 0.129341529465 0.632900202204 T T T ! C
0.908577752956 0.152512071669 0.638102499342 T T T ! C
0.148219845977 0.214960838673 0.693603461421 T T T ! C
0.299902568162 0.246170259122 0.698130401448 T T T ! C
0.452672968644 0.271962016994 0.703325237629 T T T ! C
0.605653942628 0.291316638403 0.711166725497 T T T ! C
0.758499104339 0.309101950627 0.717640561340 T T T ! C
0.910214013723 0.326231682445 0.722332098914 T T T ! C
0.222277195573 0.320139600031 0.736827016398 T T T ! C
0.376170817588 0.350930909560 0.740174122468 T T T ! C
0.529667290251 0.374279454115 0.746513947518 T T T ! C
0.683388613905 0.391364340024 0.754592971258 T T T ! C
0.837380456496 0.408213694257 0.761140049087 T T T ! C
0.527860178256 0.796762049331 0.000541649276 T T T ! H
0.681518949456 0.815113532109 0.007935766448 T T T ! H
0.836202530553 0.830973870690 0.020018747154 T T T ! H
0.088878525956 0.439505061501 0.064518473434 T T T ! H
0.968154357958 0.541951569516 0.122189779594 T T T ! H
0.089410841869 0.837073544056 0.212961892297 T T T ! H
0.967570586598 0.939947564129 0.270614574248 T T T ! H
0.221359768851 0.550534020103 0.311335476619 T T T ! H
0.375863089577 0.569888707304 0.322643593788 T T T ! H
0.529460339393 0.588350874341 0.327565016660 T T T ! H
0.681833123870 0.606473247761 0.333421402728 T T T ! H
0.834664949248 0.623049583021 0.342812195510 T T T ! H
0.219573960416 0.861789709041 0.491959137416 T T T ! H
0.373620168651 0.893054905374 0.495009386337 T T T ! H
0.526836561758 0.915856645067 0.500940662823 T T T ! H
0.679397783989 0.931312429548 0.509866560312 T T T ! H
0.832495773911 0.947275914786 0.517024078266 T T T ! H
0.088310982139 0.964012496543 0.576234750200 T T T ! H
0.966283822394 0.091048681255 0.609170037610 T T T ! H
0.090074293227 0.269337297828 0.724301629719 T T T ! H
0.969690472538 0.401163834313 0.755002875298 T T T ! H
0.223084155891 0.422804844572 0.814717668059 T T T ! H
0.377059398784 0.445997759472 0.821132332481 T T T ! H
0.530864461551 0.469417781696 0.827474640398 T T T ! H
0.684884902699 0.486360638040 0.835726300881 T T T ! H
0.839209932318 0.510852821349 0.839136314117 T T T ! H
0.221090551822 0.758944429874 0.988463220932 T T T ! H
0.374588024478 0.778011684716 0.996614865790 T T T ! H
结构可视化如图所示：
第一步可以直接利用下面网页小工具自动转化为QE的输入文件：
直接把上面的内容复制下来，命名为pw.in，这就是我们需要的QE的输入文件
接下来准备赝势文件，可以到下面网站上下载：
PSlibrary – QUANTUMESPRESSO (quantum-espresso.org)
下载好之后和上面的输入文件放在同一个文件夹，当前文件夹有如下内容：
直接提交任务，输入命令：
nohup mpirun -np 20 pw.x < pw.in > pw.out &
自洽计算结束之后将pw.in中calculation='scf'修改为calculation='bands'，并输入高对称点，这里我直接将原来的pw.in复制为pw.band.in，
! generated by QEtk 2024-02-23 10:59:27 UTC+8
&CONTROL
title='Compound 2:bulk:(C 11)(H 7)4:aP(14):P1 (1):primitive:650.15',
calculation='bands', pseudo_dir='./', outdir='./tmp', verbosity='high',
tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-4, nstep=100,
/
&SYSTEM
ibrav= 0, nat= 72, ntyp= 2,
occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,
ecutwfc = 50, ecutrho = 500,
nspin = 1,
nbnd = 112,
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.7d0
/
&IONS
/
&CELL
press_conv_thr=0.1
/
ATOMIC_SPECIES
C 12.01 C.pbe-rrkjus.UPF
H 1.008 H.pbe-rrkjus.UPF
CELL_PARAMETERS (angstrom)
16.1188755412 0.0781414009 -0.6972845178
-0.2153177472 4.3894069983 1.4089523468
-0.2161270465 1.7328090476 9.7489649276
ATOMIC_POSITIONS (crystal)
H 0.5278601783 0.7967620493 0.0005416493
H 0.6815189495 0.8151135321 0.0079357664
H 0.8362025306 0.8309738707 0.0200187472
H 0.0888785260 0.4395050615 0.0645184734
C 0.2211932181 0.5001574902 0.0661430638
C 0.3750105964 0.5196144146 0.0762726342
C 0.5283360613 0.5396922760 0.0821385500
C 0.6818270852 0.5572073007 0.0880720190
C 0.8358221494 0.5724720413 0.0986273197
C 0.1475906335 0.3173041621 0.1013622549
C 0.2993383407 0.3391842493 0.1122969076
C 0.4520658271 0.3582718941 0.1193049856
H 0.9681543580 0.5419515695 0.1221897796
C 0.6048584495 0.3775126961 0.1245886677
C 0.7576058824 0.3941092863 0.1327000594
C 0.9093821269 0.4059928131 0.1475173518
C 0.1478675289 0.9749291548 0.1862073734
C 0.2995388955 0.9895618537 0.1976903205
C 0.4522575146 0.0073287887 0.2038623820
C 0.6049790212 0.0268154829 0.2091125919
H 0.0894108419 0.8370735441 0.2129618923
C 0.7574879490 0.0445216920 0.2180637848
C 0.9090928667 0.0634958747 0.2321413581
C 0.2215631380 0.8098005873 0.2337220858
C 0.3754538008 0.8272384150 0.2415427394
C 0.5288218115 0.8453917777 0.2462118249
C 0.6817981204 0.8644437986 0.2531059169
C 0.8352923268 0.8820646169 0.2653713613
H 0.9675705866 0.9399475641 0.2706145742
H 0.2213597689 0.5505340201 0.3113354766
H 0.3758630896 0.5698887073 0.3226435938
H 0.5294603394 0.5883508743 0.3275650167
H 0.6818331239 0.6064732478 0.3334214027
H 0.8346649492 0.6230495830 0.3428121955
H 0.2195739604 0.8617897090 0.4919591374
H 0.3736201687 0.8930549054 0.4950093863
H 0.5268365618 0.9158566451 0.5009406628
H 0.6793977840 0.9313124295 0.5098665603
H 0.8324957739 0.9472759148 0.5170240783
C 0.2205854312 0.9654786191 0.5694521031
C 0.3743188515 0.9886718309 0.5756796151
H 0.0883109821 0.9640124965 0.5762347502
C 0.5275574975 0.0103357541 0.5821834400
C 0.6806177975 0.0279659984 0.5902780187
C 0.8341781145 0.0505511701 0.5947507307
C 0.1473187259 0.0430463981 0.6085777775
H 0.9662838224 0.0910486813 0.6091700376
C 0.2989826029 0.0678893032 0.6127621901
C 0.4516563522 0.0910029800 0.6186929264
C 0.6043927799 0.1105029485 0.6263708701
C 0.7570697644 0.1293415295 0.6329002022
C 0.9085777530 0.1525120717 0.6381024993
C 0.1482198460 0.2149608387 0.6936034614
C 0.2999025682 0.2461702591 0.6981304014
C 0.4526729686 0.2719620170 0.7033252376
C 0.6056539426 0.2913166384 0.7111667255
C 0.7584991043 0.3091019506 0.7176405613
C 0.9102140137 0.3262316824 0.7223320989
H 0.0900742932 0.2693372978 0.7243016297
C 0.2222771956 0.3201396000 0.7368270164
C 0.3761708176 0.3509309096 0.7401741225
C 0.5296672903 0.3742794541 0.7465139475
C 0.6833886139 0.3913643400 0.7545929713
H 0.9696904725 0.4011638343 0.7550028753
C 0.8373804565 0.4082136943 0.7611400491
H 0.2230841559 0.4228048446 0.8147176681
H 0.3770593988 0.4459977595 0.8211323325
H 0.5308644616 0.4694177817 0.8274746404
H 0.6848849027 0.4863606380 0.8357263009
H 0.8392099323 0.5108528213 0.8391363141
H 0.2210905518 0.7589444299 0.9884632209
H 0.3745880245 0.7780116847 0.9966148658
K_POINTS {crystal_b} !复制写入的高对称点
14
0.0000000000 0.0000000000 0.0000000000 20 !GAMMA
0.5000000000 0.0000000000 0.0000000000 20 !X !
0.0000000000 0.5000000000 0.0000000000 20 !Y
0.0000000000 0.0000000000 0.0000000000 1 !GAMMA !
0.0000000000 0.0000000000 0.0000000000 20 !GAMMA
0.0000000000 0.0000000000 0.5000000000 20 !Z !
-0.5000000000 -0.5000000000 0.5000000000 20 !R_2
0.0000000000 0.0000000000 0.0000000000 1 !GAMMA !
0.0000000000 0.0000000000 0.0000000000 20 !GAMMA
0.0000000000 -0.5000000000 0.5000000000 20 !T_2 !
-0.5000000000 0.0000000000 0.5000000000 20 !U_2
0.0000000000 0.0000000000 0.0000000000 1 !GAMMA !
0.0000000000 0.0000000000 0.0000000000 20 !GAMMA
0.5000000000 -0.5000000000 0.0000000000 20 !V_2
修改好之后提交任务：
nohup mpirun -np 20 pw.x < pw.band.in > pw.band.out &
接下来进行能带后处理，准备band.pp文件：
&bands
outdir='tmp'
filband = 'c.bands.dat'
/
运行命令：
bands.x<band.pp>band.out
准备c.plotband.in:
c.bands.dat !刚刚得到的dat文件
-10 10 !绘制纵坐标范围
c.bands.xmgr
c.bands.ps
3.4375 ev !费米能级
2 3.4375 ev !2为步长，后面为零点，这里把零点设置为费米能级，也就是以费米能级为坐标的零点
其中费米能级可以在第一步自洽的输出文件pw.out中查找
最后输入命令：plotband.x<c.plotband.in>c.plotband.out可得到能带的图片c.bands.ps，可以用ps打开
No Comments
Leave a comment Cancel