&control restart_mode = 'from_scratch' nstep = 10 dt = 5 ndr = 50 ndw = 50 iprint = 50 isave = 50 max_seconds = 1000 tprnfor = .TRUE. etot_conv_thr = 1.0d-3 forc_conv_thr = 1.0d-2 / &system ibrav = 8 celldm(1) = 18.205620 celldm(2) = 1.181130 celldm(3) = 3.465852 nat = 342 ntyp = 4 ecutwfc = 25.D0 ecutrho = 200.D0 nr1b = 28 nr2b = 28 nr3b = 28 nspin = 2 lda_plus_u = .TRUE. hubbard_u(1) = 3.9 / &electrons electron_dynamics = 'cg' tcg = .TRUE. orthogonalization = 'Gram-Schmidt' passop = 0.2 emass = 450.0 emass_cutoff = 3.0d0 ! electron_temperature = 'nose' ! ekincw = 0.15 / &ions ion_dynamics = 'none' ! ion_temperature = 'nose' ! fnosep = 20 ! tempw = 400.0 / ATOMIC_SPECIES Ti 47.867 ti_pbe_2_new.van Nb 92.906 Nb.pbe-nsp-van.UPF O 15.999 O_pbe_1.van H 2.008 H_pbe_1.van ATOMIC_POSITIONS (angstrom) Ti 6.0047187805 2.8363864422 7.4035577774 Ti 5.7710666656 6.5921082497 7.0374159813 Ti 5.7915334702 10.3456239700 6.9766011238 Ti 8.4073390961 0.8781314492 7.1043677330 Ti 8.4106798172 4.6780524254 7.0927591324 Ti 8.2475099564 8.4905633926 7.0466384888 Ti 1.0046229362 0.8324082494 8.9605484009 Ti 1.1190879345 4.7623662949 8.8594532013 Ti 1.0228396654 8.4160995483 8.9439296722 Ti 3.3818171024 2.7606568336 8.9460783005 Ti 3.5788896084 6.5538187027 8.9644327164 Ti 3.5466310978 10.3758068085 8.9689216614 Ti 5.8597006798 2.7029190063 11.0843667984 Ti 5.8286776543 6.6447911263 10.9493618011 Ti 5.8721165657 10.4256896973 10.9890069962 Ti 8.3757343292 0.9895883203 10.9480981827 Ti 8.1943273544 4.8022098541 11.0044355392 Ti 8.3194561005 8.5656242371 10.9786691666 Ti 1.1066696644 0.9575926661 12.8981752396 Ti 0.9956045747 4.7956142426 12.8192358017 Ti 0.9486083984 8.5004777908 12.8849916458 Ti 3.3587205410 2.7632944584 12.8284730911 Ti 3.4723207951 6.6343684196 12.7541055679 Ti 3.3818497658 10.2836751938 12.8403358459 Ti 5.8114147186 2.8808498383 14.7319726944 Ti 5.7990188599 6.6411046982 14.7939929962 Ti 5.8414812088 10.5130844116 14.7451324463 Ti 8.3622236252 0.8483409882 14.9118032455 Ti 8.2940149307 4.6577348709 14.8867168427 Ti 8.3135070801 8.5104179382 14.9022960663 Ti 0.8952274323 0.8014447689 16.8753204346 Ti 1.0534119606 4.7388329506 16.7559318542 Ti 0.9399223924 8.5816183090 16.8495121002 Ti 3.5505475998 6.6151356697 16.6565666199 Ti 3.4157667160 10.4396896362 16.8108291626 Ti 5.8811001778 2.8403148651 18.7176990509 Ti 5.7876286507 6.5925598145 18.6334629059 Ti 5.8146405220 10.3675079346 18.5556163788 Ti 8.3130655289 0.9242547154 18.7024154663 Ti 8.3579092026 4.7824091911 18.7020359039 Ti 8.2315483093 8.5098590851 18.6867694855 Ti 1.0490885973 0.9398613572 20.7453460693 Ti 1.0823875666 4.7138333321 20.6813926697 Ti 1.0490990877 8.4764366150 20.7805366516 Ti 3.5849025249 2.9167037010 20.7457122803 Ti 3.4200828075 6.6538906097 20.5985698700 Ti 3.4454569817 10.3969030380 20.5889015198 Ti 5.9628076553 2.8058919907 22.5896720886 Ti 5.8798818588 6.6969556808 22.4052677155 Ti 5.9102745056 10.3687286377 22.3661384583 Ti 8.4358720779 0.9516621232 22.6555061340 Ti 8.3475332260 4.6804027557 22.5934371948 Ti 8.3644323349 8.5406293869 22.6677665710 Ti 1.0267306566 0.9208921194 24.6115570068 Ti 0.9643879533 4.8382730484 24.5187072754 Ti 1.0414741039 8.5582771301 24.5970001221 Ti 3.5721156597 2.7811007500 24.5577526093 Ti 3.5046546459 6.6438550949 24.6571331024 Ti 3.5905108452 10.4305467606 24.6081142426 Ti 5.8993248940 2.7817399502 26.3538208008 Ti 5.8572936058 6.7621011734 26.3457717896 Ti 6.0070376396 10.4729366302 26.2018966675 Ti 8.3552722931 1.0178283453 26.5393848419 Ti 8.4060134888 4.6832170486 26.5257854462 Ti 8.5092086792 8.5976219177 26.5534667969 Nb 3.5708909035 2.7562835217 16.8475246429 O 6.2907881737 0.9441530704 7.0406451225 O 6.2564640045 4.7330842018 7.1160426140 O 6.2577514648 8.4164075851 6.7906942368 O 7.9796757698 2.7376520634 6.8784275055 O 7.9206137657 6.6604537964 6.9895524979 O 7.9720206261 10.3966360092 6.8122262955 O 0.6272789836 0.9836711884 7.1321139336 O 0.5371421576 4.6399135590 6.9801344872 O 0.6219480038 8.4676246643 7.1114110947 O 4.0722808838 2.6744668484 7.0514488220 O 3.9698116779 6.6855812073 7.1085124016 O 3.9493536949 10.4746313095 6.9624300003 O 1.5582976341 2.7598733902 8.9089622498 O 1.3759073019 6.5700469017 8.9417133331 O 1.5400496721 10.4039154053 9.0122194290 O 2.9978168011 0.8826014996 8.9230508804 O 2.9866456985 4.7629666328 8.8699932098 O 2.9859521389 8.4426708221 9.0849981308 O 5.6266493797 2.6896467209 9.1073789597 O 5.4887194633 6.5934023857 8.9840373993 O 5.4372611046 10.4162559509 8.9393987656 O 8.5279912949 0.8261886239 8.9494676590 O 8.6502847672 4.6051125526 9.0573053360 O 8.6413059235 8.5743198395 9.0919027328 O 0.5881263018 0.9448666573 10.9306974411 O 0.5376515388 4.6175236702 10.9866104126 O 0.5876380801 8.5575733185 10.9781169891 O 3.8951079845 2.8238308430 10.9650058746 O 3.9631772041 6.6081991196 10.9211053848 O 3.8739218712 10.3672685623 10.9274616241 O 6.3327269554 0.9038704634 10.9339694977 O 6.3129014969 4.6893472672 10.8865032196 O 6.2301011086 8.5560474396 10.9968185425 O 7.9584813118 2.7772655487 10.9251165390 O 7.9116663933 6.6863827705 10.8816804886 O 7.7850794792 10.3876609802 10.9750127792 O 1.4637682438 2.7999856472 12.9641456604 O 1.4225919247 6.5827369690 12.8212070465 O 1.4112119675 10.4122819901 12.9877386093 O 3.0236961842 0.8273084164 12.8900690079 O 3.0899229050 4.7122058868 12.9903793335 O 2.9638755322 8.4728212357 12.8248987198 O 5.4324884415 2.7796227932 12.8635177612 O 5.5193371773 6.6843647957 12.9133138657 O 5.4172873497 10.3738946915 12.9724874496 O 8.7656040192 0.9121109247 12.9844198227 O 8.6028432846 4.8167405128 12.8949146271 O 8.6643877029 8.4348058701 12.9710750580 O 0.6039720178 0.9225218892 14.9441070557 O 0.5946173072 4.6177310944 14.7788085938 O 0.6134423018 8.6223068237 14.9137382507 O 3.8403439522 2.9215707779 14.8490276337 O 3.7906968594 6.5926651955 14.8581809998 O 3.7827808857 10.4700098038 14.8627443314 O 6.1917743683 0.9925674200 14.9048728943 O 6.2196145058 4.7658801079 14.9382638931 O 6.2540612221 8.4775133133 14.9452323914 O 7.9272832870 2.8152735233 14.9446144104 O 7.9142093658 6.6198768616 14.8325834274 O 7.8011717796 10.4687061310 14.7456645966 O 1.5105719566 2.8876354694 16.7271862030 O 1.4462553263 6.5753445625 16.8757629395 O 1.4451986551 10.4187660217 16.8970527649 O 3.0903697014 0.9613655806 16.7888126373 O 3.1252350807 4.7033095360 16.8448963165 O 3.1352720261 8.5733261108 16.8418273926 O 5.4904165268 2.8126747608 16.7586402893 O 5.4322514534 6.7271385193 16.7975292206 O 5.4727144241 10.5330305099 16.8260478973 O 8.6608285904 1.0198062658 16.8212184906 O 8.6588554382 4.8432807922 16.8005905151 O 8.6634988785 8.5582351685 16.7642974854 O 6.3353214264 0.9972871542 18.7906360626 O 6.2054738998 4.7776112556 18.6787967682 O 6.1710724831 8.4851665497 18.7833271027 O 7.8460507393 2.8810570240 18.6557884216 O 7.9809904099 6.6198191643 18.6803970337 O 7.8670315742 10.3779506683 18.6455078125 O 0.7323767543 0.9308658242 18.6840076447 O 0.6165319085 4.6364903450 18.6778488159 O 0.5586888790 8.5574150085 18.7161483765 O 3.8062951565 2.8953614235 18.7624340057 O 3.9340016842 6.7183675766 18.8065910339 O 3.8903222084 10.3345165253 18.6880321503 O 1.5015468597 2.9003224373 20.7652511597 O 1.3849930763 6.5985980034 20.7206325531 O 1.4238479137 10.4235019684 20.5947971344 O 3.0233461857 0.8641042113 20.6264171600 O 3.1699509621 4.7444334030 20.6818790436 O 3.1541433334 8.4852952957 20.7246665955 O 5.4182476997 2.8169174194 20.5835781097 O 5.5756721497 6.5507779121 20.6053676605 O 5.3956260681 10.4406280518 20.6633815765 O 8.7533817291 0.9904468656 20.6955337524 O 8.7088985443 4.7266426086 20.6324539185 O 8.7751550674 8.5589208603 20.5956230164 O 0.7342182398 0.9377330542 22.5714149475 O 0.6478199363 4.8064074516 22.5920543671 O 0.5938414931 8.4705200195 22.5863857269 O 4.0246548653 2.9294662476 22.5925426483 O 4.0204482079 6.6045556068 22.5579128265 O 3.8879570961 10.4458608627 22.6155395508 O 6.3668112755 0.9442028999 22.6254596710 O 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7.7371497154 9.0207920074 2.2074878216 H 1.7852598429 10.5841598511 1.5531283617 H 4.5918216705 0.8794555664 31.2972278595 H 4.3343124390 1.2440305948 29.4319210052 H 8.0694360733 3.8982245922 29.1062335968 H 1.2891339064 7.6671333313 27.4808731079 H 2.7896244526 3.0339462757 32.1994781494 H 3.7143902779 2.6510798931 30.6644916534 H 6.4705672264 10.6305379868 4.4371323586 H 5.0450830460 10.1750650406 3.9922130108 H 3.5273036957 1.7119278908 27.4903774261 H 3.5903048515 -0.0852299631 27.4432163239 H 0.4511004984 12.3898296356 1.2845993042 H 1.3564940691 12.2086410522 2.6405255795 H 6.9019751549 4.0568223000 31.3017730713 H 7.6838984489 5.4383783340 31.7145214081 H 5.2096338272 5.1202325821 5.1477169991 H 9.8000946045 1.4689009190 4.9759297371 H 1.5239506960 -0.3691375852 30.1879177094 H 1.9300158024 0.7130268812 29.0885906219 H 4.6681199074 8.7584266663 2.7510612011 H 2.9388790131 9.9327306747 5.8096861839 H 1.3807685375 9.2233943939 6.0020203590 H 6.5556597710 10.0661554337 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4.7358269691 H 4.8472399712 11.1189718246 32.9769706726 H 3.6099226475 12.0969228745 32.8613128662 H 5.9801602364 4.0817112923 -0.1637912691 H 7.8731489182 4.0591235161 4.3757758141 H 2.3430421352 5.0592999458 31.0683326721 H 2.3651485443 6.2449874878 28.0012035370 H 2.1067662239 3.0944151878 3.6171135902 H 1.4977451563 4.3286132812 5.5716485977 H 3.4742155075 4.0783462524 27.4437198639 H 3.8083717823 4.8040604591 28.7536392212 H 2.7921588421 2.2567224503 1.2176126242 H 4.0871920586 2.6708011627 0.3965012133 H 0.4927497506 1.3758832216 30.7447280884 H 0.7236470580 2.7806258202 31.1808395386 H 3.2693028450 7.1601181030 3.5557825565 H 4.2191333771 6.4950389862 2.4406545162 H 2.1547122002 9.0261993408 1.1665016413 H 3.6015660763 9.8451700211 2.0958569050 H 7.1318602562 2.2233452797 2.8712263107 H 6.1770639420 2.3995137215 4.0766701698 H 2.0017054081 8.0108947754 4.4139595032 H 9.1330709457 10.6972074509 2.8950457573 H 9.3879623413 7.4412798882 30.9754352570 H 10.3821783066 8.9455108643 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