! Pwscf input file created with pymatgen.py 
! Compound: LiAsSe2
&control
         calculation     = 'bands'
         prefix          = 'LiAsSe2'
         restart_mode    = 'from_scratch'
         outdir          = './'
         wf_collect      = .true.
         verbosity       = 'high'
       /
&system
         ibrav           =  14
         celldm(1)       =           12.7359659700747887
         celldm(2)       =            1.0000000000000000
         celldm(3)       =            0.8239826770400891
         celldm(4)       =            0.3578913915240361
         celldm(5)       =            0.3578913915240361
         celldm(6)       =            0.6619186094247932
         nat             =        8
         ntyp            =        3
         ecutwfc         =      103.00000000
         ecutrho         =      411.00000000
         occupations     =  'smearing'  
         smearing        =  'f-d' 
         degauss         =        1.00000000e-03  
         noncolin        =  .true. 
         lspinorb        =  .true. 
/
&electrons
         conv_thr        =        1.00000000e-08 
         mixing_beta     =        3.00000000e-01    
   /
ATOMIC_SPECIES
As  74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF 
Se  78.9600 Se_MT_PBE.UPF 
Li   6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF 
ATOMIC_POSITIONS crystal
K_POINTS crystal
281
      0.00000000       0.00000000       0.00000000 1.0 
      0.01785714       0.01785714       0.00000000 1.0 
      0.03571429       0.03571429       0.00000000 1.0 
      0.05357143       0.05357143       0.00000000 1.0 
      0.07142857       0.07142857       0.00000000 1.0 
      0.08928571       0.08928571       0.00000000 1.0 
      0.10714286       0.10714286       0.00000000 1.0 
      0.12500000       0.12500000       0.00000000 1.0 
      0.14285714       0.14285714       0.00000000 1.0 
      0.16071429       0.16071429       0.00000000 1.0 
      0.17857143       0.17857143       0.00000000 1.0 
      0.19642857       0.19642857       0.00000000 1.0 
      0.21428571       0.21428571       0.00000000 1.0 
      0.23214286       0.23214286       0.00000000 1.0 
      0.25000000       0.25000000       0.00000000 1.0 
      0.26785714       0.26785714       0.00000000 1.0 
      0.28571429       0.28571429       0.00000000 1.0 
      0.30357143       0.30357143       0.00000000 1.0 
      0.32142857       0.32142857       0.00000000 1.0 
      0.33928571       0.33928571       0.00000000 1.0 
      0.35714286       0.35714286       0.00000000 1.0 
      0.37500000       0.37500000       0.00000000 1.0 
      0.39285714       0.39285714       0.00000000 1.0 
      0.41071429       0.41071429       0.00000000 1.0 
      0.42857143       0.42857143       0.00000000 1.0 
      0.44642857       0.44642857       0.00000000 1.0 
      0.46428571       0.46428571       0.00000000 1.0 
      0.48214286       0.48214286       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50752869       0.50752869       0.01733350 1.0 
      0.51505738       0.51505738       0.03466700 1.0 
      0.52258607       0.52258607       0.05200050 1.0 
      0.53011476       0.53011476       0.06933400 1.0 
      0.53764345       0.53764345       0.08666750 1.0 
      0.54517214       0.54517214       0.10400100 1.0 
      0.55270083       0.55270083       0.12133450 1.0 
      0.56022952       0.56022952       0.13866800 1.0 
      0.56775821       0.56775821       0.15600150 1.0 
      0.57528690       0.57528690       0.17333500 1.0 
      0.58281559       0.58281559       0.19066850 1.0 
      0.59034428       0.59034428       0.20800200 1.0 
      0.59787297       0.59787297       0.22533550 1.0 
      0.60540166       0.60540166       0.24266900 1.0 
      0.61293035       0.61293035       0.26000250 1.0 
      0.62045904       0.62045904       0.27733600 1.0 
      0.62798773       0.62798773       0.29466950 1.0 
      0.63551642       0.63551642       0.31200300 1.0 
      0.64304511       0.64304511       0.32933650 1.0 
      0.65057380       0.65057380       0.34667000 1.0 
      0.65810250       0.65810250       0.36400349 1.0 
      0.66563119       0.66563119       0.38133699 1.0 
      0.66563119       0.66563119       0.38133699 1.0 
      0.65380039       0.65380039       0.38981292 1.0 
      0.64196959       0.64196959       0.39828885 1.0 
      0.63013879       0.63013879       0.40676478 1.0 
      0.61830799       0.61830799       0.41524071 1.0 
      0.60647719       0.60647719       0.42371664 1.0 
      0.59464639       0.59464639       0.43219257 1.0 
      0.58281559       0.58281559       0.44066850 1.0 
      0.57098479       0.57098479       0.44914443 1.0 
      0.55915399       0.55915399       0.45762036 1.0 
      0.54732320       0.54732320       0.46609628 1.0 
      0.53549240       0.53549240       0.47457221 1.0 
      0.52366160       0.52366160       0.48304814 1.0 
      0.51183080       0.51183080       0.49152407 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50000000       0.50000000       0.50000000 1.0 
      0.50864660       0.49135340       0.50000000 1.0 
      0.51729320       0.48270680       0.50000000 1.0 
      0.52593980       0.47406020       0.50000000 1.0 
      0.53458640       0.46541360       0.50000000 1.0 
      0.54323300       0.45676700       0.50000000 1.0 
      0.55187960       0.44812040       0.50000000 1.0 
      0.56052620       0.43947380       0.50000000 1.0 
      0.56917280       0.43082720       0.50000000 1.0 
      0.57781940       0.42218060       0.50000000 1.0 
      0.58646600       0.41353400       0.50000000 1.0 
      0.59511260       0.40488740       0.50000000 1.0 
      0.60375920       0.39624080       0.50000000 1.0 
      0.61240580       0.38759420       0.50000000 1.0 
      0.62105240       0.37894760       0.50000000 1.0 
      0.62969900       0.37030100       0.50000000 1.0 
      0.63834560       0.36165440       0.50000000 1.0 
      0.64699220       0.35300780       0.50000000 1.0 
      0.65563880       0.34436120       0.50000000 1.0 
      0.66428540       0.33571460       0.50000000 1.0 
      0.67293200       0.32706800       0.50000000 1.0 
      0.68157860       0.31842140       0.50000000 1.0 
      0.69022520       0.30977480       0.50000000 1.0 
      0.69887180       0.30112820       0.50000000 1.0 
      0.70751840       0.29248160       0.50000000 1.0 
      0.71616500       0.28383500       0.50000000 1.0 
      0.72481160       0.27518840       0.50000000 1.0 
      0.73345820       0.26654180       0.50000000 1.0 
      0.74210480       0.25789520       0.50000000 1.0 
      0.25789520      -0.25789520       0.50000000 1.0 
      0.24929869      -0.24929869       0.50000000 1.0 
      0.24070219      -0.24070219       0.50000000 1.0 
      0.23210568      -0.23210568       0.50000000 1.0 
      0.22350917      -0.22350917       0.50000000 1.0 
      0.21491267      -0.21491267       0.50000000 1.0 
      0.20631616      -0.20631616       0.50000000 1.0 
      0.19771965      -0.19771965       0.50000000 1.0 
      0.18912315      -0.18912315       0.50000000 1.0 
      0.18052664      -0.18052664       0.50000000 1.0 
      0.17193013      -0.17193013       0.50000000 1.0 
      0.16333363      -0.16333363       0.50000000 1.0 
      0.15473712      -0.15473712       0.50000000 1.0 
      0.14614061      -0.14614061       0.50000000 1.0 
      0.13754411      -0.13754411       0.50000000 1.0 
      0.12894760      -0.12894760       0.50000000 1.0 
      0.12035109      -0.12035109       0.50000000 1.0 
      0.11175459      -0.11175459       0.50000000 1.0 
      0.10315808      -0.10315808       0.50000000 1.0 
      0.09456157      -0.09456157       0.50000000 1.0 
      0.08596507      -0.08596507       0.50000000 1.0 
      0.07736856      -0.07736856       0.50000000 1.0 
      0.06877205      -0.06877205       0.50000000 1.0 
      0.06017555      -0.06017555       0.50000000 1.0 
      0.05157904      -0.05157904       0.50000000 1.0 
      0.04298253      -0.04298253       0.50000000 1.0 
      0.03438603      -0.03438603       0.50000000 1.0 
      0.02578952      -0.02578952       0.50000000 1.0 
      0.01719301      -0.01719301       0.50000000 1.0 
      0.00859651      -0.00859651       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.00000000       0.00000000       0.50000000 1.0 
      0.01857605       0.01857605       0.50659239 1.0 
      0.03715209       0.03715209       0.51318478 1.0 
      0.05572814       0.05572814       0.51977717 1.0 
      0.07430418       0.07430418       0.52636956 1.0 
      0.09288023       0.09288023       0.53296195 1.0 
      0.11145627       0.11145627       0.53955434 1.0 
      0.13003232       0.13003232       0.54614672 1.0 
      0.14860836       0.14860836       0.55273911 1.0 
      0.16718441       0.16718441       0.55933150 1.0 
      0.18576045       0.18576045       0.56592389 1.0 
      0.20433650       0.20433650       0.57251628 1.0 
      0.22291254       0.22291254       0.57910867 1.0 
      0.24148859       0.24148859       0.58570106 1.0 
      0.26006463       0.26006463       0.59229345 1.0 
      0.27864068       0.27864068       0.59888584 1.0 
      0.29721672       0.29721672       0.60547823 1.0 
      0.31579277       0.31579277       0.61207062 1.0 
      0.33436881       0.33436881       0.61866301 1.0 
      0.50000000       0.50000000       0.00000000 1.0 
      0.50863069       0.49136931       0.00000000 1.0 
      0.51726137       0.48273863       0.00000000 1.0 
      0.52589206       0.47410794       0.00000000 1.0 
      0.53452275       0.46547725       0.00000000 1.0 
      0.54315343       0.45684657       0.00000000 1.0 
      0.55178412       0.44821588       0.00000000 1.0 
      0.56041480       0.43958520       0.00000000 1.0 
      0.56904549       0.43095451       0.00000000 1.0 
      0.57767618       0.42232382       0.00000000 1.0 
      0.58630686       0.41369314       0.00000000 1.0 
      0.59493755       0.40506245       0.00000000 1.0 
      0.60356824       0.39643176       0.00000000 1.0 
      0.61219892       0.38780108       0.00000000 1.0 
      0.62082961       0.37917039       0.00000000 1.0 
      0.62946029       0.37053971       0.00000000 1.0 
      0.63809098       0.36190902       0.00000000 1.0 
      0.64672167       0.35327833       0.00000000 1.0 
      0.65535235       0.34464765       0.00000000 1.0 
      0.66398304       0.33601696       0.00000000 1.0 
      0.67261373       0.32738627       0.00000000 1.0 
      0.68124441       0.31875559       0.00000000 1.0 
      0.68987510       0.31012490       0.00000000 1.0 
      0.31012490      -0.31012490       0.00000000 1.0 
      0.30151032      -0.30151032       0.00000000 1.0 
      0.29289574      -0.29289574       0.00000000 1.0 
      0.28428116      -0.28428116       0.00000000 1.0 
      0.27566658      -0.27566658       0.00000000 1.0 
      0.26705200      -0.26705200       0.00000000 1.0 
      0.25843742      -0.25843742       0.00000000 1.0 
      0.24982284      -0.24982284       0.00000000 1.0 
      0.24120826      -0.24120826       0.00000000 1.0 
      0.23259368      -0.23259368       0.00000000 1.0 
      0.22397910      -0.22397910       0.00000000 1.0 
      0.21536452      -0.21536452       0.00000000 1.0 
      0.20674993      -0.20674993       0.00000000 1.0 
      0.19813535      -0.19813535       0.00000000 1.0 
      0.18952077      -0.18952077       0.00000000 1.0 
      0.18090619      -0.18090619       0.00000000 1.0 
      0.17229161      -0.17229161       0.00000000 1.0 
      0.16367703      -0.16367703       0.00000000 1.0 
      0.15506245      -0.15506245       0.00000000 1.0 
      0.14644787      -0.14644787       0.00000000 1.0 
      0.13783329      -0.13783329       0.00000000 1.0 
      0.12921871      -0.12921871       0.00000000 1.0 
      0.12060413      -0.12060413       0.00000000 1.0 
      0.11198955      -0.11198955       0.00000000 1.0 
      0.10337497      -0.10337497       0.00000000 1.0 
      0.09476039      -0.09476039       0.00000000 1.0 
      0.08614581      -0.08614581       0.00000000 1.0 
      0.07753123      -0.07753123       0.00000000 1.0 
      0.06891664      -0.06891664       0.00000000 1.0 
      0.06030206      -0.06030206       0.00000000 1.0 
      0.05168748      -0.05168748       0.00000000 1.0 
      0.04307290      -0.04307290       0.00000000 1.0 
      0.03445832      -0.03445832       0.00000000 1.0 
      0.02584374      -0.02584374       0.00000000 1.0 
      0.01722916      -0.01722916       0.00000000 1.0 
      0.00861458      -0.00861458       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.00000000       0.00000000       0.00000000 1.0 
      0.01562500       0.00000000       0.00000000 1.0 
      0.03125000       0.00000000       0.00000000 1.0 
      0.04687500       0.00000000       0.00000000 1.0 
      0.06250000       0.00000000       0.00000000 1.0 
      0.07812500       0.00000000       0.00000000 1.0 
      0.09375000       0.00000000       0.00000000 1.0 
      0.10937500       0.00000000       0.00000000 1.0 
      0.12500000       0.00000000       0.00000000 1.0 
      0.14062500       0.00000000       0.00000000 1.0 
      0.15625000       0.00000000       0.00000000 1.0 
      0.17187500       0.00000000       0.00000000 1.0 
      0.18750000       0.00000000       0.00000000 1.0 
      0.20312500       0.00000000       0.00000000 1.0 
      0.21875000       0.00000000       0.00000000 1.0 
      0.23437500       0.00000000       0.00000000 1.0 
      0.25000000       0.00000000       0.00000000 1.0 
      0.26562500       0.00000000       0.00000000 1.0 
      0.28125000       0.00000000       0.00000000 1.0 
      0.29687500       0.00000000       0.00000000 1.0 
      0.31250000       0.00000000       0.00000000 1.0 
      0.32812500       0.00000000       0.00000000 1.0 
      0.34375000       0.00000000       0.00000000 1.0 
      0.35937500       0.00000000       0.00000000 1.0 
      0.37500000       0.00000000       0.00000000 1.0 
      0.39062500       0.00000000       0.00000000 1.0 
      0.40625000       0.00000000       0.00000000 1.0 
      0.42187500       0.00000000       0.00000000 1.0 
      0.43750000       0.00000000       0.00000000 1.0 
      0.45312500       0.00000000       0.00000000 1.0 
      0.46875000       0.00000000       0.00000000 1.0 
      0.48437500       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.00000000 1.0 
      0.50000000       0.00000000       0.50000000 1.0 
      0.48780488       0.00000000       0.48780488 1.0 
      0.47560976       0.00000000       0.47560976 1.0 
      0.46341463       0.00000000       0.46341463 1.0 
      0.45121951       0.00000000       0.45121951 1.0 
      0.43902439       0.00000000       0.43902439 1.0 
      0.42682927       0.00000000       0.42682927 1.0 
      0.41463415       0.00000000       0.41463415 1.0 
      0.40243902       0.00000000       0.40243902 1.0 
      0.39024390       0.00000000       0.39024390 1.0 
      0.37804878       0.00000000       0.37804878 1.0 
      0.36585366       0.00000000       0.36585366 1.0 
      0.35365854       0.00000000       0.35365854 1.0 
      0.34146341       0.00000000       0.34146341 1.0 
      0.32926829       0.00000000       0.32926829 1.0 
      0.31707317       0.00000000       0.31707317 1.0 
      0.30487805       0.00000000       0.30487805 1.0 
      0.29268293       0.00000000       0.29268293 1.0 
      0.28048780       0.00000000       0.28048780 1.0 
      0.26829268      -0.00000000       0.26829268 1.0 
      0.25609756       0.00000000       0.25609756 1.0 
      0.24390244       0.00000000       0.24390244 1.0 
      0.23170732       0.00000000       0.23170732 1.0 
      0.21951220       0.00000000       0.21951220 1.0 
      0.20731707       0.00000000       0.20731707 1.0 
      0.19512195       0.00000000       0.19512195 1.0 
      0.18292683       0.00000000       0.18292683 1.0 
      0.17073171       0.00000000       0.17073171 1.0 
      0.15853659       0.00000000       0.15853659 1.0 
      0.14634146       0.00000000       0.14634146 1.0 
      0.13414634       0.00000000       0.13414634 1.0 
      0.12195122       0.00000000       0.12195122 1.0 
      0.10975610      -0.00000000       0.10975610 1.0 
      0.09756098      -0.00000000       0.09756098 1.0 
      0.08536585       0.00000000       0.08536585 1.0 
      0.07317073       0.00000000       0.07317073 1.0 
      0.06097561      -0.00000000       0.06097561 1.0 
      0.04878049       0.00000000       0.04878049 1.0 
      0.03658537      -0.00000000       0.03658537 1.0 
      0.02439024      -0.00000000       0.02439024 1.0 
      0.01219512       0.00000000       0.01219512 1.0 
      0.00000000       0.00000000       0.00000000 1.0 

