&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 200
    pseudo_dir    = "/home/fdietrich/pseudopotentials"
    verbosity     = "low"
/

&SYSTEM
    a                         =  10.65963842e+00
    b                         =  33.55465098e+00
    c                         =  11.714943242e+00
    constrained_magnetization = "none"
    degauss                   =  2.00000e-02
    ecutrho                   =  320.D0
    ecutwfc                   =  40 
    ibrav                     = 8
    nat                       = 243
    nosym                     = .FALSE.
    nspin                     = 1
    ntyp                      = 4
    occupations               = "smearing"
    smearing                  = "gaussian"
    vdw_corr                  = "DFT-D3"
    lda_plus_u                =.TRUE.
    Hubbard_U(1)              =3.0
    
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    diago_david_ndim = 4
    diagonalization  = "david"
    electron_maxstep = 500
    mixing_beta      =  4.00000e-01
    mixing_mode      = "plain"
    mixing_ndim      = 8
/

&IONS
    ion_dynamics = "bfgs"
/

K_POINTS  gamma


ATOMIC_SPECIES
V      50.94150  V.pbe-rutgers.UPF
O      15.99940  O.pbe-rutgers.UPF	
C      12.011  C.pbe-rutgers.UPF	
H      1.0079  H.pbe-rutgers.UPF

ATOMIC_POSITIONS {angstrom}     
O             2.7545348514       15.4343087752       14.6995709498
C             2.0286151035       15.1537384061       13.5966886743
O             1.4959164613       14.0805087863       13.3855205100
C             2.4173311814       19.9903064785       13.5630265975
C             2.1505156324       18.8500049989       12.7137366905
C             1.8835634874       18.8503076436       11.3307385045
C             1.6424112894       17.6520206321       10.6824542547
C             1.6817702272       16.4038682668       11.3352485088
C             1.9528835623       16.3834915751       12.7235731780
C             2.1443238515       17.6057280963       13.3732126451
H             1.8529420762       19.7857018733       10.7746214234
H             1.4285313933       17.6618020197        9.6121909506
H             2.3222729901       17.5834604039       14.4507976556
H             2.8706299972       14.6043884107       15.2499282163
C             1.4883828528       15.1906098325       10.4610037739
O             1.9858624973       14.0942724390       10.6420699830
O             0.7270418603       15.5121360978        9.3949591958
H             0.5762960690       14.6910809523        8.8366943400
H             2.2921614738       19.7417262310       14.6217865102
C             2.8096666080       21.2830032190       13.3471637053
C             3.1292569386       21.9172644087       12.0390531266
C             2.9432064924       22.3312928516       14.3444962803
C             3.1259627259       23.6055311566       13.5988719821
O             3.2828173030       23.2799358668       12.2259937945
O             3.1912325058       24.7403231943       13.9822363051
O             3.2971732827       21.4317781814       10.9420316305
C             2.9509675535       22.4348499153       15.7160084992
C             3.0161180852       21.4958911277       16.8080603324
C             3.4992370486       20.1759578277       16.7089440662
C             3.5727662586       19.3743061597       17.8765152165
C             2.6702674436       21.9707588471       18.0980691527
C             2.7541861063       21.1640580235       19.2196986648
C             3.2170265091       19.8426106119       19.1041956796
H             2.9356244000       23.4857286492       16.0399501285
H             2.3192383953       23.0013573030       18.1951254603
H             2.4803588981       21.5539190530       20.2018929562
H             3.2999514334       19.2118258667       19.9816740931
H             4.1650371246       18.5120462392       17.8779307915
H             3.8697582093       19.7870799542       15.7555403026
O             6.5444692510       15.3740258081       14.5479735697
C             5.7644634760       15.0435037181       13.4930366178
O             5.3064337331       13.9269700059       13.3275624364
C             5.5707797806       20.0059690601       13.5071004366
C             5.1923461563       18.7130606108       12.7822232384
C             4.5486657792       18.6788328628       11.5447560840
C             4.4628304874       17.4855445461       10.8367190218
C             4.9100769471       16.2587317795       11.3493773298
C             5.4540448264       16.2591593943       12.6579440387
C             5.6454332014       17.4934647013       13.2945013634
H             4.1202753765       19.5745775886       11.0947594028
H             4.0221238268       17.5001898138        9.8395187246
H             6.1864382322       17.4763532160       14.2394312586
H             6.7192522532       14.5455245117       15.0871107562
C             4.8651412101       15.0730953697       10.4194503176
O             5.4241597733       14.0036366446       10.5897154525
O             4.1699948003       15.3744503261        9.3008436097
H             4.1081482278       14.5523447451        8.7330222922
C             5.2804779636       21.2922544096       12.7785608536
C             5.5814570692       21.6525006317       11.3768115264
C             4.8851096119       22.4386028740       13.4031730250
C             4.7966742665       23.5318893841       12.3913258698
O             5.2337198943       23.0047270427       11.1761851371
O             4.4188635515       24.6687201670       12.5174779013
O             6.0913006285       21.0219444318       10.4779816223
C             4.6072256895       22.5785561036       14.7847242210
C             4.6796871637       21.4613143155       15.5822767838
C             5.2180430604       20.1390193187       15.0701742424
C             4.6260932966       18.9602983007       15.7956262025
C             4.3448764562       21.5281490931       16.9763271259
C             4.1992252684       20.3985629904       17.7251816680
C             4.2641858926       19.0842666244       17.0620906510
H             4.3383467852       23.5588759132       15.1893384938
H             4.1485649997       22.5048797533       17.4186292077
H             3.9129593229       20.4675900307       18.7870501946
H             3.7648273533       18.0197546890       17.5370296303
H             4.6290590533       17.9806063833       15.3329644221
H             6.2227267304       20.1635021685       15.5480025473
H             6.6748244457       19.9346703783       13.5012280221
O            10.0993467115       15.3721406556       14.5601800256
C             9.3133389325       15.0467934892       13.5081679119
O             8.8505121707       13.9322832970       13.3419041938
C             9.1338277839       20.0175148507       13.5102068803
C             8.7561821799       18.7198152866       12.7920793680
C             8.1148698795       18.6847185467       11.5536908467
C             8.0179158914       17.4893814116       10.8512176044
C             8.4579728691       16.2616664324       11.3671772186
C             9.0057933624       16.2637728661       12.6740074487
C             9.2030971535       17.4987640695       13.3082062805
H             7.6976276091       19.5817791817       11.0974231629
H             7.5725032327       17.5027453964        9.8565570800
H             9.7429294115       17.4812805249       14.2540759895
H            10.2730161519       14.5424568272       15.0978389374
C             8.4039278328       15.0755282416       10.4381022888
O             8.9691952252       14.0078182824       10.5994186969
O             7.6929733125       15.3771586285        9.3297193314
H             7.6330476047       14.5589774013        8.7564971420
C             8.8398777609       21.2999394783       12.7742255948
C             9.1415137169       21.6559331762       11.3717017694
C             8.4322843451       22.4468323381       13.3930875934
C             8.3385875426       23.5324398796       12.3778529125
O             8.7863902025       23.0061876683       11.1656863806
O             7.9419189613       24.6607259713       12.4984050685
O             9.6556556498       21.0256161871       10.4746906853
C             8.1547446554       22.5911650758       14.7746165246
C             8.2243187817       21.4813107223       15.5770419604
C             8.7728584957       20.1550959569       15.0709490295
C             8.1781801772       18.9838102581       15.7998008282
C             7.8806422321       21.5392193716       16.9680550757
C             7.7198332529       20.4053582810       17.7180026959
C             7.7803301305       19.1111828787       17.0919011791
H             7.8782478096       23.5707083361       15.1747334580
H             7.6789971295       22.5229410779       17.4048447717
H             7.4429832183       20.4843204828       18.7738244482
H             7.4525290996       18.2295592053       17.6500561347
H             8.1835214418       17.9979827057       15.3333738253
H             9.7764655193       20.1876483023       15.5558792128
H            10.2373558466       19.9512788031       13.5111680630
V            -0.0180060143        3.0080621807        7.8972797719
V             1.7590902765        2.0034833125       10.2912961399
V             1.7551212192        2.0028313913       13.7784206495
V            -0.0210761631        3.0105912554       16.1731487201
O             1.7591329525        2.4859055856        8.2653756012
O            -0.0185490756        2.5054450842        9.8726686211
O            -0.0209952854        2.5095705107       14.1966634370
O             1.7559455361        2.4870440169       15.8039836056
O            -0.0208555732        4.5950028415       16.2392102917
O             1.7535129905        0.4262764566       13.7834357105
O             1.7631658025        0.4269552256       10.2853484600
O             1.7556081960        2.4495642954       12.0348579637
O            -0.0195206534        2.4608107223        6.1770335056
O            -0.0168639468        4.5922717985        7.8351608366
V            -0.0131760825        7.4735416337        7.9226149767
V             1.7625667612        6.4860076535       10.3102454609
V             1.7553014443        6.4841230318       13.7711629056
V            -0.0213339523        7.4690968471       16.1614950832
O             1.7626650886        6.9785152669        8.3113983038
O            -0.0145355888        6.9780802786        9.9176857000
O            -0.0216254697        6.9736557297       14.1665146736
O             1.7554571003        6.9727385429       15.7719402037
O            -0.0200307577        9.0566060121       16.1673026984
O             1.7586921819        4.8990646308       13.7411310457
O             1.7638547048        4.9010090679       10.3375736241
O             1.7577623487        6.9589639250       12.0408512271
O            -0.0173136842        7.0246182344        6.1848417721
O            -0.0121304997        9.0605783694        7.9136258499
V             0.0009273544       11.8762719512        7.8970215434
V             1.7750370946       10.9907589265       10.3189353576
V             1.7500146477       10.9827317082       13.7551504192
V            -0.0310172097       11.8592914020       16.1759264460
O             1.7717099726       11.4134774411        8.2973665962
O             0.0009772129       11.4890159961        9.9057240543
O            -0.0279928942       11.4703378587       14.1677285474
O             1.7498871258       11.4069707334       15.7730051172
O            -0.0541844727       13.4552631256       16.2636591273
O             1.7490364772        9.3984314976       13.6986311478
O             1.7693175314        9.4062743639       10.3706897041
O             1.7666734525       11.4757632127       12.0378997254
O            -0.0137405075       11.3577163416        6.1809528960
O             0.0154341211       13.4714912210        7.7914743942
V             3.5352421253        3.0125239294        7.8974669774
V             5.3107399421        2.0075485479       10.2929664445
V             5.3090587761        2.0027135901       13.7782115260
V             3.5324155032        3.0113262842       16.1715692023
O             5.3109266155        2.4875803049        8.2657418205
O             3.5345999549        2.5136582020        9.8748289088
O             3.5322602777        2.5073000013       14.1955877457
O             5.3088214659        2.4845842557       15.8037208017
O             3.5338359074        4.5958218294       16.2338016703
O             5.3098846532        0.4262231512       13.7795049807
O             5.3097660722        0.4309299134       10.2892433111
O             5.3100899393        2.4547865488       12.0359616935
O             3.5338837258        2.4665447255        6.1769756461
O             3.5355378138        4.5969884972        7.8360125421
V             3.5391270207        7.4764023945        7.9236510473
V             5.3161016953        6.4883705814       10.3090489607
V             5.3079187646        6.4885649609       13.7710197930
V             3.5299740222        7.4724854156       16.1603343833
O             5.3164231314        6.9857834688        8.3125171157
O             3.5387305165        6.9813441146        9.9179779013
O             3.5311587253        6.9797852832       14.1651129797
O             5.3080855269        6.9819554956       15.7711529279
O             3.5234585214        9.0600848617       16.1627987047
O             5.3065010299        4.9035294323       13.7442516327
O             5.3157033460        4.9032344794       10.3348334152
O             5.3124050078        6.9598807710       12.0397996586
O             3.5360247957        7.0306226142        6.1848339294
O             3.5371318942        9.0635861535        7.9183971800
V             3.5532215047       11.8546996433        7.8945932020
V             5.3304731902       10.9875973850       10.3179442415
V             5.3025697783       10.9750526507       13.7532914279
V             3.5279928048       11.8382894214       16.1817782325
O             5.3268496001       11.4010159251        8.2955497817
O             3.5525408496       11.4762110494        9.9031513916
O             3.5274865339       11.4672816560       14.1706041883
O             5.3061792882       11.3825247958       15.7741791134
O             3.5275730971       13.4331446106       16.2906099461
O             5.3001010058        9.3907007480       13.6944949261
O             5.3321271479        9.4028715115       10.3699795552
O             5.3150071937       11.4710903762       12.0370422212
O             3.5394306252       11.3261637196        6.1823157961
O             3.5678086212       13.4493567332        7.7775704675
V             7.0878427552        3.0114475588        7.8972819488
V             8.8632979930        2.0029663636       10.2912528512
V             8.8620714598        2.0035634555       13.7790975530
V             7.0844513863        3.0121026849       16.1718939324
O             8.8637636799        2.4859182256        8.2650943044
O             7.0875128047        2.5114917633        9.8741334508
O             7.0853208015        2.5094681757       14.1956481534
O             8.8615607685        2.4883574602       15.8042854410
O             7.0815982763        4.5965951182       16.2355433477
O             8.8621749302        0.4270097659       13.7859953114
O             8.8599732725        0.4265099625       10.2850138678
O             8.8637153280        2.4485140705       12.0349867595
O             7.0859450535        2.4656117706        6.1767523331
O             7.0884737840        4.5957478475        7.8357016703
V             7.0954322096        7.4765096287        7.9240296825
V             8.8694591810        6.4819581620       10.3096738505
V             8.8606448735        6.4831953250       13.7723929598
V             7.0852096110        7.4727731462       16.1615685981
O             8.8695881145        6.9767055466        8.3104000692
O             7.0941009465        6.9794666030        9.9176269554
O             7.0853872429        6.9793699929       14.1660084761
O             8.8613182134        6.9760199429       15.7726518395
O             7.0877187221        9.0605422095       16.1662542196
O             8.8577034952        4.8980338669       13.7455850217
O             8.8685064680        4.8968045470       10.3354516186
O             8.8657802551        6.9529324900       12.0405483612
O             7.0878780072        7.0295921616        6.1853603736
O             7.1034210291        9.0637753795        7.9183886450
V             7.1044156462       11.8571566696        7.8936736802
V             8.8841607572       10.9962254663       10.3173894813
V             8.8576615686       10.9750925726       13.7523115090
V             7.0784889016       11.8358461590       16.1795278509
O             8.8823060267       11.4216105566        8.2981308755
O             7.1053418731       11.4813084940        9.9030465860
O             7.0800105713       11.4621288830       14.1676571891
O             8.8593261430       11.3910122623       15.7721305012
O             7.0612155842       13.4309858777       16.2816213867
O             8.8613650935        9.3908389921       13.6908317471
O             8.8860469733        9.4114957983       10.3661671179
O             8.8689186655       11.4764987775       12.0376710926
O             7.0959975821       11.3285197044        6.1823298496
O             7.1013050863       13.4516612559        7.7734524786
