&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    nstep         = 500
    pseudo_dir    = "~/pseudopotentials"
    verbosity     = "low"
/

&SYSTEM
    a                         =  7.1064256e+00
    b                         =  38.55465098e+00
    c                         =  11.714943242e+00
    constrained_magnetization = "none"
    degauss                   =  2.00000e-02
    ecutrho                   =  320.D0
    ecutwfc                   =  40 
    ibrav                     = 8
    nat                       = 203
    nosym                     = .FALSE.
    nspin                     = 1
    ntyp                      = 5
    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
Li     6.993   Li.pbe-rutgers.UPF

ATOMIC_POSITIONS {angstrom}     
Li 3.0364069900 16.5977751470 4.0241596480 1 0 1
C 4.2902972180 23.6236588970 8.8485451590
C 3.9601028650 24.6859832180 9.8944759200
C 2.0299914830 24.0352450390 8.8405129840
O 2.5686594090 25.0094424700 9.6090478110
H 4.0156392690 24.3144172070 10.9272335190
H 4.5509237070 25.6062175980 9.8004476230
H 4.8574291750 22.7764751830 9.2611526870
O 0.8581858930 23.9618172480 8.5431314190
O 2.9776943890 23.1452453790 8.4364472160
H 4.7996487860 24.0271021090 7.9587527210
C 4.5371418090 26.7195325390 4.3236790300
C 5.0216317780 25.8322651390 5.4707265460
C 2.7888847230 25.4723792360 5.1130695590
O 3.9019171340 24.9271292880 5.6771177840
H 5.9134996210 25.2406829930 5.2139945400
H 5.1733664250 26.3925249080 6.4094274410
H 4.8903759770 26.3656197710 3.3432816210
O 1.6707424230 25.0296209950 5.2626476770
O 3.0909118870 26.5635337100 4.3740029430
H 4.7703612150 27.7851239570 4.4566542630
C 0.9811671890 27.3948572750 7.4510525870
C 0.6046665650 27.6564553530 8.9116336550
C 2.8796137140 27.8185720270 8.6677127300
O 1.8481573470 28.1583532300 9.4801375390
H -0.1808659730 28.4154113410 9.0435491740
H 0.3288537190 26.7367102240 9.4530532020
H 0.6882870530 28.2137179860 6.7725586040
O 4.0497755660 27.9374001140 8.9581784280
O 2.4315298040 27.3321510640 7.4788277700
H 0.6119849990 26.4337953390 7.0686255790
C 2.4143972030 27.2564989730 0.9503898060
C 2.8803394060 28.7128194280 0.9810774540
C 4.7030037180 27.3494886210 0.7582461250
O 4.3227564260 28.6024189830 1.1325573000
H 2.6732515870 29.2423117590 0.0373450230
H 2.4875836480 29.2849359970 1.8333635940
H 1.6299233620 27.0561894540 0.2068989190
O 5.8509995730 26.9835637330 0.6392447890
O 3.6240241970 26.5489865740 0.5600307410
H 2.0963346270 26.8722308750 1.9326072610
O 1.3750944100 15.3344966520 15.0500534050
C 0.9929789340 15.2827946880 13.7245982370
O 0.1979811350 14.4689697800 13.3160509030
C 3.1294809780 19.6394652230 13.8418952750
C 2.6064558490 18.6388805510 12.9493024530
C 2.6305084350 18.6196474680 11.5419658260
C 2.1634852550 17.5064235480 10.8579120580
C 1.6895705020 16.3559945030 11.5041131290
C 1.6083356490 16.3762233800 12.9173024220
C 2.0382535490 17.5180413760 13.5886436660
H 3.0397577350 19.4742061520 11.0002433570
H 2.2005713160 17.4937437300 9.7666112330
H 1.8702635950 17.5930025380 14.6690986290
H 0.8184642150 14.6110308360 15.5539655370
C 1.3933419220 15.1511353550 10.6423080690
O 1.7348985270 14.0190101960 10.9226172470
O 0.7895821650 15.5171329090 9.4996541300
H 0.5743156500 14.6897855020 8.9541250330
H 2.9519061310 19.3698001860 14.8869912300
C 3.8209093340 20.8087280250 13.7266930330
C 4.1672389180 21.5714298320 12.5047782750
C 4.2491483450 21.6216784670 14.8539589320
C 4.7311819320 22.9056394060 14.2899302770
O 4.6996471160 22.8018305440 12.8846845500
O 5.1520816920 23.8965348380 14.8261082940
O 4.0447067620 21.3005257620 11.3306324430
C 4.2902427780 21.4336837800 16.2059028170
C 4.0886301480 20.2402616410 17.0225693850
C 4.4723054640 18.9427997370 16.6181875580
C 4.3250988950 17.8457082650 17.4654663990
C 3.5922392870 20.3945940120 18.3289347770
C 3.4158451280 19.2933690420 19.1661519360
C 3.7694468920 18.0120778360 18.7420672780
H 4.5282544490 22.3445607420 16.7730765070
H 3.3128431510 21.3898678500 18.6885985620
H 3.0126979960 19.4531630370 20.1706282740
H 3.6577057110 17.1527676400 19.4096783270
H 4.7443541120 16.8706893260 17.1760128360
H 4.9532430550 18.8097849130 15.6479428690
O 4.7277696550 15.5711468230 14.7436035540
C 4.6285018520 15.3611653080 13.3581957670
O 4.0440252150 14.3954065090 12.9310919630
C 6.6953373830 19.8328075610 13.1788138200
C 6.1781695060 18.7220509080 12.4052490930
C 6.1196244460 18.6284377590 10.9982993210
C 5.6815193990 17.4636460170 10.3925240940
C 5.2498219480 16.3566065650 11.1309206280
C 5.2235962250 16.4510325660 12.5402174840
C 5.7048685610 17.6147871290 13.1411961550
H 6.4473509730 19.4750167950 10.3960850670
H 5.6802039780 17.3931562590 9.3028407090
H 5.7304917600 17.6550906830 14.2331001110
H 4.5257225590 14.6680240300 15.1628219630
C 4.8993019810 15.1295079980 10.3346597800
O 5.4038398560 14.0341818420 10.4930907760
O 4.0419088870 15.4566796160 9.3580151280
H 3.8327986330 14.6243259900 8.7970861490
H 6.5576013210 19.6723569740 14.2518629520
C 7.3418941120 21.0091066910 12.9011890760
C 7.6573667050 21.5815771490 11.5581589400
C 7.8320680840 21.9837513710 13.8712057610
C 8.3560793090 23.1336318810 13.0879480720
O 8.2297647630 22.8333138580 11.7212594040
O 8.8773269930 24.1577120280 13.4477739020
O 7.5098365680 21.1353352820 10.4422149010
C 7.9278256340 22.1227767040 15.2327774540
C 7.6930686720 21.2721916260 16.3824148550
C 7.7239866880 19.8618281010 16.3773624130
C 7.5238457940 19.1341776820 17.5433269460
C 7.4967409480 21.9205071270 17.6262926400
C 7.2591464450 21.1904553970 18.7871287580
C 7.2653425840 19.7944926080 18.7464846480
H 8.2590240330 23.1332645500 15.5158367350
H 7.5572826070 23.0118544330 17.6794228240
H 7.1256575590 21.7196859030 19.7336141940
H 7.0924978570 19.2179648770 19.6603704340
H 7.5677596590 18.0396984040 17.5187704690
H 7.9470830530 19.3326452590 15.4506019030
V -0.1347338380 2.8041153020 8.0485816700 0 0 0
V 1.6489281930 1.7488056390 10.4342361970 0 0 0
V 1.6485949370 1.7572442020 13.9256108910 0 0 0
V -0.1368738460 2.8024123310 16.3107968340 0 0 0
O 1.6480358800 2.3565560370 8.4252082410 0 0 0
O -0.1309952860 2.1847882400 10.0022445330 0 0 0
O -0.1316442240 2.1924715660 14.3547734470 0 0 0
O 1.6471932480 2.3585536440 15.9356957690 0 0 0
O -0.1611672450 4.3894577140 16.3298342510
O 1.6562360910 0.1797061710 13.9801745150 0 0 0
O 1.6554364480 0.1709970090 10.3859944420 0 0 0
O 1.6449092500 2.1728044130 12.1788016490 0 0 0
O -0.1269067630 2.2864961320 6.3219379940 0 0 0
O -0.1532843750 4.3906672120 8.0200959630
V -0.1262732610 7.3840881790 8.0102047670
V 1.6508002700 6.3665166150 10.4208180860
V 1.6488416990 6.3428451750 13.8673810860
V -0.1240162310 7.3583398850 16.2769696700
O 1.6524360810 6.9553458970 8.4265127500
O -0.1262243210 6.8114522640 10.0069189070
O -0.1257381840 6.7873201560 14.2821942550
O 1.6493356940 6.9068399810 15.8658703640
O -0.1139846700 8.9473011110 16.2910316870
O 1.6427756200 4.7553759630 13.8323601080
O 1.6473676150 4.7793408180 10.4487944160
O 1.6513635410 6.8535786680 12.1468531530
O -0.1265622700 6.8775878800 6.2915122860
O -0.1328180710 8.9737255090 7.9682256760
V -0.0738696900 11.8927202740 7.9694798250
V 1.6935146090 10.9250569210 10.3903077790
V 1.7008161980 10.8866203370 13.8433989110
V -0.0703216760 11.9624525820 16.2248997790
O 1.6918010440 11.3997294450 8.3380585270
O -0.0779793430 11.3797021770 9.9609829540
O -0.0744558550 11.3447157960 14.2569534680
O 1.7096399780 11.5792232700 15.8225009400
O -0.0654731890 13.5924906040 16.2621613090
O 1.7105053320 9.3008947370 13.8403294060
O 1.6971459250 9.3404532460 10.4199875850
O 1.6947615600 11.3859247850 12.1341113870
O -0.0868931760 11.4654016800 6.2134178220
O -0.0104397740 13.5012338510 7.9470749150
V 3.4318683130 2.8041467900 8.0434700090 0 0 0
V 5.1981831010 1.7484550010 10.4418713920 0 0 0
V 5.1984212790 1.7536000950 13.9141288260 0 0 0
V 3.4322659130 2.8012794940 16.3164422570 0 0 0
O 5.2009671020 2.3069251160 8.4200937250 0 0 0
O 3.4255220720 2.2013596240 10.0046904580 0 0 0
O 3.4259258070 2.2063861860 14.3552746240 0 0 0
O 5.2005298130 2.2972382840 15.9409258050 0 0 0
O 3.4569768820 4.3879779490 16.3492593480
O 5.1906664420 0.1755011500 13.9239421670 0 0 0
O 5.1900812430 0.1703130950 10.4325560690 0 0 0
O 5.2007618300 2.2140510540 12.1769236010 0 0 0
O 3.4212866170 2.2588474510 6.3225500010
O 3.4508124230 4.3899475910 7.9996461480
V 3.4314637890 7.3856637870 8.0081668100
V 5.2040497600 6.3605268200 10.4212201080
V 5.2043184450 6.3442539620 13.8678517860
V 3.4265389980 7.3516082580 16.2771558440
O 5.2044551010 6.9439770990 8.4269873820
O 3.4288531850 6.8061710720 10.0044478130
O 3.4267460940 6.7751053510 14.2863455640
O 5.2052791360 6.9226590170 15.8626453210
O 3.4223514410 8.9391360230 16.2936239690
O 5.2086399760 4.7570849480 13.8375159020
O 5.2058025270 4.7736625100 10.4503892950
O 5.1999923360 6.8510961040 12.1462039570
O 3.4266473230 6.8723600890 6.2936248630
O 3.4451787270 8.9769128240 7.9604385650
V 3.4545674670 11.8688764890 7.9411356510
V 5.2399045470 10.9675718070 10.3874321830
V 5.2515352240 10.9006655180 13.8289686520
V 3.4958219090 12.0067786080 16.2001246150
O 5.2385587180 11.4892354930 8.3509617870
O 3.4590950320 11.3967429390 9.9610950970
O 3.4768993020 11.3749045950 14.2488242690
O 5.2556626460 11.5394977500 15.8151837110
O 3.5517006200 13.6438905850 16.2126585650
O 5.2320488040 9.3159917110 13.7934387520
O 5.2280434300 9.3835257270 10.4282247130
O 5.2539435940 11.4445977270 12.1270701140
O 3.4800548230 11.4785653110 6.1826140990
O 3.3925377260 13.4813695480 7.8894033240
