[QE-users] regarding a Quantum ESPRESSO input file

Chamil Sameera Wickramarachchi Millawalage chamil at chalmers.se
Tue Jul 29 19:11:32 CEST 2025


Hi all.

I amm new to Quantum ESPRESSO and would appreciate advice from an expert.

I am planning to perform single-point energy calculations for a material using a periodic slab model. My input file is shown below.

Do you think the methods and parameters I have chosen are appropriate? I would be grateful for any feedback or suggestions for improvement.

Thank you!

Best regards,
Sameera

###

&CONTROL

    calculation = 'scf',

    prefix = 'FeMgSiO',

    outdir = '/aptmp/sameera/sameera/qe/si1',

    pseudo_dir = '/usr/appli/qe/pseudo/pslibrary',

    verbosity = 'high',

    restart_mode  = 'from_scratch',

/


&SYSTEM

    ibrav        = 0

    nat          = 449

    ntyp         = 4

    ecutwfc      = 50.0

    ecutrho      = 400.0

    occupations = 'fixed'

    input_dft    = 'PBE'

    vdw_corr     = 'grimme-d3-bj'

    nr1b        = 80

    nr2b        = 80

    nr3b        = 80

/


&ELECTRONS

    conv_thr     = 1.0d-8

    mixing_beta  = 0.7

/


ATOMIC_SPECIES

Mg  24.305  Mg.pbe-spnl-rrkjus_psl.1.0.0.UPF

Fe  55.845  Fe.pbe-spn-rrkjus_psl.1.0.0.UPF

Si  28.0855 Si.pbe-nl-rrkjus_psl.1.0.0.UPF

O   15.9994 O.pbe-nl-rrkjus_psl.1.0.0.UPF


CELL_PARAMETERS angstrom

15.61791787    0.00000000    0.00000000

-5.94574559   22.35792224    0.00000000

 0.00000000    0.00000000   50.00000000


K_POINTS gamma


ATOMIC_POSITIONS angstrom

Mg       -0.78840629984318      14.38752354395572       0.72562557052200

Mg       -0.63732943442427      11.93657618033411      -0.40255968303036

Mg        3.73076842805987       3.90745066221765       0.30241715409835

Mg       -0.98172251093920      10.88926769697190       2.09145591091068

Fe        7.03507839272152       7.33133122029963       2.95867376126162

Fe        7.35332000113458       7.54779284163821      -4.94178325235984

Fe        6.12917175345752       4.52802805596517       2.83042591247335

Fe        3.87926715355864      13.77835612907316       9.37418527227216

Si       -1.55455228451663       8.41042886533252       2.96426223939878

Si        1.72409066562955      13.84243367956985      -0.82384783393854

Si        1.74492658890090      -0.91893574549214       3.74764082164358

Si        4.87620520467085      12.58006160599504       2.55210552211970

O        -1.00301792717263       7.39210982915731       1.74643323216947

O         8.40319561649837      10.89378659576681       0.73662374680642

O         2.89164620422173      -1.60079539718521       4.71656614632637

O         0.86184364690679       3.96044963800484      -0.51803297733228

O         0.85975128839633      12.55574786899393      -1.21096314356392

O        -1.59073406211605      -4.08437693768584       2.84724506677172

O         6.31361831205505      12.30614333457624       1.73322722942602

O         2.90519062890806       3.69020443211263       3.97662125089777

O         7.27694125759106       5.90578248386236       1.45966743876205

O         2.20856300385419      12.73675323628744       5.90158369584657

O        -0.15934799832538      14.09224984499694       5.47055297987564

O         6.76756298980518       8.64317550571273       1.91613566784595

O         5.08630410255679      13.80214770566874       3.57474825308422

O         2.08373814363884       3.73615743972384      -0.84105835052961

O         8.69826864911452       9.07748377859138      -1.27274342742257

O         7.80181811198613      10.94050652876176       3.38318097180864

Mg        6.18165795130416      10.07721772928111       2.84705778112153

Mg       -5.45178447552190      16.82326826055662       3.92239116620819

Mg        7.66093843506003       3.73199228626717       5.56802836362468

Mg       -5.06124179646777      11.68634107008548       4.75086961700687

Fe       -0.30645135037917      10.95457101819899       4.90678203732670

Fe       -0.55168205567601       4.57828782389542      -0.38648144407715

Fe        3.18474267154000      10.73277848823155       2.38597271859532

Fe        3.45225877158261       5.93674859844015       1.85529887422087

Si        4.88712397187477       6.99479592137599       6.00805380911279

Si        3.30740082339437      11.90274615221137       6.89803720045874

Si        6.17011683282489       4.80567318584980       7.73135959542883

Si        7.59095975733581      11.12320719950004       5.05117272158270

O         4.75984619085010       5.37568037547675       2.56217208402531

O         2.62385005178114      12.01679005334202       8.36520915236227

O         1.92438061267418       4.70014983489626       8.14180664764325

O         7.19885673411534      12.71483414417558       5.28757505281587

O         2.86673489175160       9.19304675338669       2.63439499378165

O         7.27259104617129       6.68559824761698      -1.05058945410974

O         3.51410324649609      10.46103955796546       6.13771646672689

O         4.63183404378949       4.34577575840475       8.22113671473954

O         3.43588826977224       6.31826263323239       6.00673626764501

O         3.46185693048843      12.42953204229329       1.71938960914670

O         9.76426935932245       3.60169808392246       8.41047349274580

O        -6.53800942589183      10.88354072240255       5.77683875184939

O        -3.52862114817297       7.20870987571801       0.39042088662548

O        -2.03008836832865       6.36263948581115       6.69714928035560

O        -0.16118715998460       9.23716435700790       3.39530182298223

O         2.22674879775453      15.29534248293909       5.59296333536290

Mg        0.27853666850003       7.85771766850382       4.60543476502297

Mg       -0.50394572764564      12.47730490324501       9.46483074745233

Mg        6.74126855822113       9.20225469698050       7.19027315247032

Mg       -3.85447891025724      14.19947962261498       8.25996606095561

Fe        1.04485858768240      -2.26537822270349       7.85684365125486

Fe        4.53962068622003      12.45768584781084      12.18873457774500

Fe        0.31793011670708      11.62962993301657      14.65061013908922

Fe        2.34803886535382       8.17091100837981      10.65062217568957

Si        4.24412184960970       8.92921622539228       8.61168747545770

Si        0.91271297863734      14.12555609704057      11.04588590389362

Si       -4.50476607154125       7.62115979843018       8.55439839638383

Si        5.99819644276489      11.71509220958159       8.26658883135768

O         6.12265791068212       5.90433060579266       6.41511428073470

O        -0.58682727980014      14.59550648401719      10.38523437214899

O         8.22542493884648       8.04062323302397       7.08317035813477

O        -2.97402561656038      10.66622869961501       8.31298070091648

O        -0.07207281106071      10.44561262272666      13.60111172260877

O         6.93318897287342       3.43958843071991       7.27934541797674

O         7.41741756736582      10.97437698996091       7.93615649521708

O         5.22045432662678      11.76547502227331      13.60203358776865

O         4.99856479918216       8.15604375474374       7.31703038691248

O         2.04496070279362      15.05138869459820      10.27256637607293

O         4.90549083017744       5.04591890416263      11.41341545194096

O        -4.41344879870862      11.55032178243952      10.30455216152277

O         4.26984851049679      -1.33678126628701       9.55662286338501

O         0.81194290726271      14.48492135593647      12.65150469384058

O         5.32231455176077       7.80684577928852       4.65740030117760

O         0.96401040399209      12.50123506361693      10.72004986817276

Mg        6.90962283712614      11.78617144679021      10.95760202790251

Mg       -7.51274776928286      16.95461812392229      11.92138177323396

Mg        1.95194039300289      13.67893446959566      13.89115330723586

Mg       -1.05462253683607      14.49893537833847      12.93176204785071

Fe        6.83539077344302      11.24570351127943      13.59405374300368

Fe        1.98601793290239      10.81413403328740      12.24719140288651

Fe        1.46528054479641       9.31985105278907      15.06407977172115

Fe        6.37481414178514       9.78453322505611      15.40339792361147

Si        4.75449226377779      15.44021339490943      14.54699493774389

Si        7.00644033661446       1.27266090132513      13.05851134960647

Si        6.19287866928654       8.68474440283202      10.72250890672206

Si       11.35637075869915      -4.84513199990800      13.01554523424805

O        -4.15646766065127      13.70911753437452      13.89808326056535

O         7.47439904447456       5.13836502969330      12.66645926349727

O         6.19242869702854      12.85823069189676       9.39213729977569

O         2.14649817982032      10.64595476068228      15.69063227951333

O        -2.60019634325381      13.14114070373358      11.75441845704462

O         1.97408750839552       9.65060191985736      11.14980616572080

O        12.12499477431808      -3.39982244416201      12.74925192174202

O         0.26198149461198       7.92216392255727      14.95390354125821

O         9.85420909433294      -4.85487275192063      12.27995514472903

O         0.75650861007508      13.15177740730529      15.36312110416620

O         1.49910360330080       7.74995564960316      14.48585732508368

O        12.41700671146310      -6.08521003764199      12.64977382768015

O         6.21542281084247      10.09256741762029      11.50351804386418

O        -1.56319606686544      12.95433766452439      14.12654276975920

O         2.62411999291808       8.90646348779028       8.45704018379693

O        -6.62183095455243       6.22609487435952      10.60588400349881

Mg       -5.74430136670145      10.59360349988575      -0.45020890745023

Mg        7.92583407438710       6.64391993553073       5.92625785135694

Mg        6.74249527461441      14.26701982685081       4.23979957477931

Mg       -0.61881125511711       1.00388005018102       3.69695432796473

Fe        4.46519168633414       3.29838199233441       4.23458121572782

Fe       12.00923529395613      -1.55250189399922       5.30008807571506

Fe       -0.63833778806053      -3.33803378345993       1.52597480354312

Fe        1.99407028202107       5.05992991559411       3.83759770496237

Si       -3.64991997650916      12.96270580001704      -0.00607572386107

Si       12.71168120991424      -0.48118396214165       1.95630183567521

Si        9.60167088029168       3.64407878637933      -0.75367616888389

Si        3.70472697068485       0.79547436992004       1.78439458664803

O        -4.63872328281496      12.04371171626959      -0.87956526357449

O         4.88101690768542       1.02136978688347       2.95631032234852

O        -5.01819988097207       4.64677414761852       0.23257350715514

O         2.32653823640741       0.34964104624920       2.81259224236485

O        13.70673569605957      -1.70872722875825       1.47332428423644

O         9.29576103254622       7.33798165135844      -7.33037726282530

O         5.99737903172987       3.75490503509084       4.58222989155221

O        -2.53290231433493      14.73123279596032       6.80419124196169

O         6.98841043000215      -2.66537498821076       5.02956565998303

O        -2.05862904296213       4.14281079854544       4.49946477601080

O        10.13140292451026       2.29399360615133       2.39703179192091

O         3.22496104730051       2.27762065180748       1.27095706606380

O         9.99366557497313       3.77376118487515      -2.28751488181897

O         4.05040705957163      -0.41105538055230       0.81443201284087

O         2.15895741243270      -4.61406498697717       3.58646680683138

O         9.96416127270415       4.91367580775867       3.29312186022657

Mg        6.89179394538236      -2.27997415749309       7.14412246627587

Mg        1.96847709266523       2.36879879889539       2.85144219679966

Mg        3.81304336022779      -5.70088966119488       3.95264349150050

Mg       -2.31566986813751      -2.45707701397182       3.30784010516692

Fe       -1.56048471645041       6.57495776819270       0.30576448088092

Fe       -3.34526153968964       2.53099112533028       3.19705681971480

Fe        4.78666516949068      -5.44409947620805       8.94345039286840

Fe       -1.45871336498158      13.29823403506751       3.74966431655415

Si       -1.92333861381815      -1.09741566924107       8.28721302186651

Si       -0.67733846416285       3.29924724558143       4.80988224196722

Si       -6.83685035912126      19.34926722229346       5.68862288847648

Si        9.99761270588616       1.30832839533945       5.17605697454135

O        -1.40784189371538      11.63955777365671       3.88228717058216

O        -2.92677351517599       3.34398548278440       1.91053876240701

O         8.28976583166867      15.18906329018121       3.92087315628290

O        -1.25798890102635       1.86120530815388       5.60003567034934

O         1.35704064887880      -2.19603869620811       2.66437637046498

O        -7.87081751327663      18.21797821496018       6.31863708058441

O         9.09979680081619       2.71367497295093       4.83471570446287

O         5.03487218589845      15.72677464253461      10.26864745777128

O        11.55006897771795       1.63712649565380       4.71919989576355

O         8.88568721135902       5.09042310773681       6.31474228579319

O         0.14320972482311      13.49676461920923       7.96738280315790

O        -3.24829541745659       1.90813381486692       7.93996436131443

O        -1.73522678911362      12.25819109192386       6.61410346221823

O        10.55520101141598      -2.05009707997984       5.67454504285844

O        13.90301473855771      -1.78099745941153       4.91625689964616

O         0.34257352602884       4.22791968711010       5.74537517343769

Mg        9.62626062969219      -3.36866290794487      11.20557083815869

Mg       -0.54422039249948      -0.05587221617778       6.16440183302311

Mg       -1.79393676504179       1.38467395814869      10.62758219507996

Mg       -3.01381206803189       5.23592648776331       7.75299795792012

Fe        0.56666164959180       6.62602392220938       1.18335317597591

Fe        0.21936771552723      -0.39473906928331      10.84780722743665

Fe       -0.53336703677808       2.45254452653299       7.82519522388458

Fe        5.83482433187349      17.18662039370844       6.06120427710239

Si       11.44937227390015       0.62603060119668       7.73340880862709

Si       -1.55669507116588       7.32728047158981      10.04307188856309

Si       -1.11387037530364      13.89364428320553       6.87343896827852

Si        3.83353796362657      -1.75384226660949       7.97167369455521

O         2.70973475574032      -2.97663125724230       8.02844834572238

O        -1.00480884969531       8.07131079284377      11.34197883207806

O         6.32900830007944      -2.06800746468835      11.97529813293888

O        -0.70995361634807       2.93449434571973      10.26220834886104

O        -3.14192299757350       7.48649557393653       9.54224386914619

O        -3.08700916476844      -0.56002514206450       7.11318185504775

O         7.69795222437290      -0.62044570094719       6.89338326037797

O         2.19402191779715      -4.76913272900418      13.53064195926702

O         0.71550601730581      -3.40236637940657       5.94234085632109

O        -1.53281468753657       4.07871097795569       8.04967825243210

O         8.11886161175176      15.72347640766931      10.30993991979510

O        -1.27640604323992       5.64359513589661      10.21975186578996

O         9.32138747880638      -4.61500928779616       9.68567684524605

O         0.23162296431448       2.68884123157675       3.53467381241350

O        -0.69730670107999      -1.65896634836748       7.25885102964188

O         0.15969723549021      10.84164797407647       8.56874511466459

Mg        5.65712190209492      -2.57811472320038      10.30428925000067

Mg       -6.70945876557524       8.80525863167449      14.17793302291011

Mg        5.62743004481408       6.09568757589020      12.74417172253216

Mg        6.62300223192958       4.70738621875251      10.49274523165570

Fe        3.65741313673905      -5.78640170766795      13.96913684515494

Fe        2.04031470495720       6.41165888514249      13.59938137931488

Fe        2.57115342183516      -3.17122079767993      12.50045405538500

Fe        4.87712157679655      -0.85368695719678      13.16724115424247

Si        7.93148175480103      -1.21841983354165      11.15989117045829

Si       10.96910109474242      -5.16480583440247       9.52865386966360

Si       -0.04215268698898      -3.50501195769052      10.18451118821680

Si        3.30383506791984      -0.37161162750754      10.58112584112798

O         0.65312043177598       0.92294620665233       7.39682034248729

O        -2.22289270325648      15.62170390841987      12.07375115232309

O        -3.32372175178985      15.29833960705054       9.76385549582250

O         2.51371292751825       4.77970764217814      12.75104111559973

O         9.06305958244491       7.41492611869286      12.97419316105814

O        -1.49536551987857       0.10669080921141       9.28813276376222

O         2.94061653070966       2.20043401829071       8.05787568200727

O         5.05917915328989       6.24015363072396      14.50546939192444

O         5.97434604286128       0.33522691063466      13.86785275063565

O        13.09581667142061      -2.38700898791075       9.09376676024148

O         4.06931470117854       6.91890731522417      13.78494461623660

O         2.05841017618635       0.22638975134752       9.66485482878174

O        -0.32313378780517      -4.29652515710877       8.79293089345190

O        -0.26195883768853       0.69644968447664      11.91750876629175

O         3.06006265994083       3.64367015962773      10.30918815429541

O        -7.88310147552393      14.57768430880036       7.91129722399990

Mg        9.22396427955267       5.49588162217148       1.31988903775003

Mg       -4.44367138915864       6.07150567443295      -0.86748690962666

Mg        8.05442330104668       8.62550346136206       0.51210155027084

Mg       10.36481876787952       5.25324415848362      -3.32503576384355

Fe        1.02249749746811      -6.19026307621188       0.70014003772858

Fe       -2.14525054531664       6.37499390775175      -2.08286825879350

Fe        2.12121734735334       7.82931048589526       2.82490607080509

Fe        7.98434007776240      -1.37637938088593       5.01112337971357

Si        6.85537664226244       5.35847257666332      -0.09085939470214

Si        7.93505552308997      11.83609513185808       1.92637706333823

Si        1.89194845833897      -3.72159212834055       2.22053313621066

Si       -3.94714371681380      10.55376884508795       2.09919221249402

O         8.05843460117315       4.22680446410227      -0.42314927221923

O        -0.34802373656670      12.64385838469151       1.62874071535921

O        -4.24093520330336      14.50186830371870       0.31213391351131

O        -4.70069167237066       9.58143719892808       0.89674524273682

O         9.82837284667223       6.66661638938132      -2.04580325190218

O         5.63516203505230      -4.42533820960983       0.32417994741520

O         1.06368172562763      14.61876565986949       0.45958272693132

O        -1.19344508435581       7.60857176387802      -1.61744543950439

O        -2.10976141903356       7.54154037097716       4.23081791458003

O         3.37758298702494      -3.68413170290653       1.45222950795412

O        -6.60752446987167      18.32379078401825       3.93259012211002

O        -3.48884794659508      12.03704509438950       1.51179995788165

O         0.78375086498246      -4.44992630800545       1.18749163028056

O        -4.95565032020487      10.67788037341178       3.30333686885177

O        -3.36823285693625       5.71432366603287      -2.89005636879598

O         3.00247274617629      14.30481523015255      -1.51886235291243

Mg       -2.80489507460302       5.81969954553984       4.96402879611284

Mg       -3.08982028718157       8.69281448923983       5.55778960080141

Mg        3.63009947789186      10.95932510562742      14.58779005156737

Mg       -3.84130952133173      14.63461552307086       5.36022077288728

Fe        4.69025456131611      -5.44940774245583       6.62002293426093

Fe        8.98533004588597      12.75399916180174       6.53600751880123

Fe        4.99389080894504      12.10876303075542       5.12382673617453

Fe        1.89582058294405       5.38944033302551       6.17834658785294

Si       -0.93545822571411       7.54273834178336       6.98812812491238

Si       -6.08505686048716      14.29627515687540       3.33045952838331

Si       10.85314009460959       7.90426849240891       1.16808630688928

Si       -3.26342644325949      11.56182893794580       6.87957838027001

O         4.76606628105408      11.09190368925465       3.54262605944566

O        -5.14076535615760      13.51701119951753       4.45778379249122

O        10.78567010113254       7.45747609367100       2.77682001020864

O        -4.41365357267796      12.72777694014499       7.10846378604516

O         8.85868064109590      13.14792521809368       2.29921466435082

O        -2.11438981337669       5.15953246147078      -0.58043588569753

O        -3.72015966522606      10.55328063853626       5.68244038559087

O        -4.24192421924276       8.34529507266034       7.12271531096098

O        -7.03008895412367      14.34511210517482       6.81514521420646

O        -2.59584188277561       9.60235785072559       2.47263656986815

O        -1.52245974741706       9.02425840323111       6.55104335412348

O         6.43528684418412      10.04579800858436       5.49756165104569

O         1.27343483651825       6.58317475104033       3.56738346565849

O        -4.85359198057550      16.22709263342074       5.63630442085829

O         5.36012274317882       4.76030210765877      -0.19253732978886

O        -2.33452969605007      13.01784629476040       9.29637943086588

Mg        8.57073164487069       9.89232422670146       9.14124063239031

Mg       -2.15391626327147      -4.00447791424803       8.23387604774955

Mg        1.77379847913470      10.92723417836620       9.64974658260985

Mg        4.62969947822952       9.50252411785194       5.03814873599086

Fe       -7.08626096880962      15.91699115910827       6.15898167226084

Fe       10.01320058410863       9.33687021195393       6.35576173859168

Fe        5.55962103978796      14.17816370699313       6.50301878353058

Fe       -5.40570782593528       7.88268969744550      11.15900010472023

Si       -5.87293958698736      12.23128400022073      10.62518959270788

Si       -6.65228582740195      15.00973005403091       9.12716990458308

Si        3.14662774623799       3.74877865004427       8.61919340829898

Si       -2.86004117342892      11.46794236460502       9.81098582341420

O        -6.09385856846367      13.50631065092386       9.58470370650404

O         6.72242560748132      13.38554845920866      11.96007204432187

O         2.54518499625975      12.00713319389243      13.33274347744422

O         4.96098736184162      10.44288044802428       8.64306099431161

O         7.19421401694321       8.64196823887393       9.41604011880926

O         3.99769739273126      13.09003489551830      10.82537774570475

O         0.75965762942522      10.21612355127822       5.87752148489440

O        -2.38970250860857       8.65489561910056      13.81173801035370

O         8.39765311584992      10.97847583553505      13.68237552254308

O        -5.40328504354831      15.65740721293589       8.30796330912804

O        -0.27009946466401       3.34191254823097      13.63817422405336

O         5.00556839289316      12.45142983626456       6.97247438770596

O        -4.91483274054257       6.01782568073677       8.23696600692766

O        -2.55558906504517      14.79661244558026       3.79715308796090

O        -1.70913374519224      10.70576040338497      10.64286499277049

O         6.07500393249681      15.54508877462821       5.78627723761746

Mg       -3.59780879974856      16.48590682921927      11.19915804859214

Mg        7.06011747544334      14.41476759423267      13.47395705329005

Mg       -0.80143243630873       7.81217569412497      13.28670078510163

Mg       -1.31440353336310       9.74276876747440       8.33561275714927

Fe        4.52867479617616       2.68149424719319      11.34692443141745

Fe       -0.81657005251045      10.22448709341391      12.19451129369210

Fe       -5.61671128083374      11.14171921272485      13.54568431308774

Fe       -0.37071237824790      14.37482948621019      15.28481562873282

Si       -2.94917673139577      12.68699538385139      13.34008482619077

Si        8.13007306129220       6.49032686175731      12.03259583133134

Si       -3.74287939101823       9.42302797682277      13.45515765772775

Si       -5.55970620006752      14.21936352537617      13.17061050875077

O         5.89999672408363      14.50456990809302      15.01635710816393

O        -1.23068547963024      15.66585904180580      14.79750882679746

O        -5.01246877073453       9.41440267965931      14.53224275256943

O        -0.70203911174263       7.77137260784578       8.68653238174054

O        11.53597580344403      -3.84548714119646      10.39878706014761

O        -7.02594504356813      11.12808734662889      10.47298494175876

O        -5.15893862784403      15.63961287473273      12.29294496112954

O         3.68581988604687      14.85547143713998      13.27852650747925

O        -3.55482598025697      11.15995021257395      13.35110475830747

O        -5.69020281737524       8.46285720773794       9.34883639098466

O         3.11766799307326      14.96432137184298      14.66833087916867

O        -6.82791513144288      14.58140590717603      14.04755716147938

O         4.10091191539345       0.79114695159592      11.30342368476034

O         4.96995886642644      17.06303970057468      14.63401307247956

O        -5.87703531402564      12.93313506327435      12.12492943787983

O         8.07011019197452       2.21841774703546      13.75235046818042

Mg        1.55330823771279      13.20371551068213       1.73316214005384

Mg       -3.11256706233916       2.60547968419756       6.06716462538388

Mg       -3.36551848743380      14.72558138610441       2.06933562564750

Mg        4.48423786708483      -2.18499855032144       0.78472953814785

Fe        9.16712282008029       6.64716880711095      -6.03082092210196

Fe        5.67693821616608      -3.63543595855282       4.99407293229643

Fe        9.87729266493377      -3.42734119630888       5.98689397304868

Fe       -2.78562151850975       4.24220983874084       0.64118357940016

Si        4.69752638294192      -4.92137966387559       1.58246125147921

Si       10.07117713580774       6.50324773094066       3.94339706741537

Si        8.48203916810381       7.56322846892655      -1.86511132276541

Si       10.09270202111738       1.10303921139548       1.10173164403352

O         5.84938577645088      -3.03902839082299      -0.00566280774491

O        -2.05136794757603       0.67688720030180       2.72430626274470

O         7.86692576057097       7.69513365287286      -3.46075168254048

O         5.26053301348381      -4.70611346406296       3.08491339621603

O         8.45945205686655       6.96554860671788       4.12573379730169

O         6.22410528912344       7.64982793876969      -5.88517045036408

O         9.74961907393942       2.07193736595840      -0.17102353685685

O         6.62143476114057      -3.93968526000145       9.41373881879349

O        11.71948757020194      -1.36632140963060       3.12328977335628

O         9.41310239897585       7.32744759690096       0.65008758778444

O         5.45958787993959      -6.38056434650318       7.74930128162270

O        11.60347615558111       0.32157606665544       1.02130097459998

O         9.71173966624259       5.66274179024647      -5.00616541838116

O        -1.80820115082884      15.91912096654583       1.34165121540460

O        -0.73665548124687      10.15920726384656       0.26908259530336

O         9.08953464889366      -0.06275577039268       1.54971169629346

Mg        0.71240236093164      11.89994083624320       7.07338975154435

Mg        8.90174339824938      -0.94410942668849       8.28204117035151

Mg        2.41309202218394      -3.42645706029390       5.10822522833931

Mg        9.99059434684719      -0.66764205993071       3.02465318770638

Fe       -0.84880308758203       8.80253680541790      -0.64490434792746

Fe        5.36486590946478       1.15138004057115       4.51227452960253

Fe        8.57304501670484       2.26368282746165       8.50398175178655

Fe        1.60974583435464       9.36203742783790       6.97038683975478

Si        8.02154046156120      -4.24115166861620       8.68251721468951

Si       10.17106335324092       4.68567457263498       7.22655539867869

Si        1.46562309680084      13.96784933799379       4.98537448533454

Si        9.23655084671331       3.39037282146550       3.23901742957874

O         7.91220927196258      -5.68092996997430       7.81078799145503

O         2.07910420130284       6.07983148221108       1.03163763232921

O         4.12766161755413      -4.43502174696075       5.42114811559725

O         9.19006053263384       0.02130405548245       4.56222863528901

O        -3.32018504979838       3.78744696247539      10.14655842410885

O        -2.07891970787387      13.19971183117508      -0.43738250654833

O         5.85322083883567       1.09552508861827       5.98940290158139

O         9.89468647633210      -5.17075313423989       6.15259044845062

O        10.08769897242878       1.05958392664405       6.84757744760574

O         0.55066577573880       7.29920971254490       6.34008887720853

O         0.48038273445232      -0.26813691555524       4.53644063880383

O         7.28788293480061       1.31974083146076       8.97584371705876

O        -5.10355279684499      15.43016670070549       2.59305179743851

O         7.74294876462887       3.63143967981881       2.73319415306022

O         1.59141323052485      13.80638007755339       3.43632921093787

O        -4.03621949886974       4.20110962682110       6.51712978449740

Mg        1.23034889921404      14.98834068206823       8.42538819156473

Mg       -5.94854434184972       4.41381358742729      10.16304817520402

Mg        6.53014958916352      14.55706447388353      10.45905069284706

Mg        8.18239099703073       7.09264128709220       8.84006682162151

Fe        0.17640642271095       4.71063274933196       7.53880995977478

Fe        6.74371152494350       1.20268050319008       7.32531733243455

Fe        6.55895065894243       1.61427452742893      10.41328097812060

Fe        2.58191196153019      -4.61065886529996       8.88977038288839

Si       10.92315085648893      -0.36234280833199      10.62203942446330

Si        3.25613960719704       5.02825488399797      11.28731005565371

Si        9.06129949842060      -6.41624509039212       6.80582354592355

Si       -1.71785947324653       4.07457548003525       9.74171539041655

O         8.03848479874165       3.49939423134407      10.55263873049171

O         2.43654488215385       6.31855136395887      10.64225238555247

O        11.86395736238022      -5.08072231693953       8.20894129848218

O         3.84995382925348      -4.66560933543684      10.11456898918736

O         6.90639533619682       5.67389647126065       8.91083392240006

O         8.56138552809707      -3.03438502265079       7.70222727267455

O        11.09070113986586       6.56349301961941       5.17720437971599

O         0.44666198133739      -1.97547301905430       9.99598438408099

O        11.00276307823858       1.21236197274472      11.02004820034812

O         6.65659990679834       7.37558126971673      11.68766696981114

O        -1.44562378092977      -3.50749522197760      11.16082491077354

O         3.06665354962021      -0.39226623383362       7.29391934688853

O         1.07576108663965      -4.32059529713210      11.20250784524624

O         5.07619450523934      -2.06262848232013       7.00549372703797

O        10.67897146242269      -0.29940610026978       8.95681247009545

O         4.63360472052898       8.29612787334395      10.12853727517568

Mg        4.29971473962181      -0.71067880188663       5.62880276044401

Mg       -7.13040144822610       3.48655594536947      12.47729317986785

Mg        3.45131052546076      15.84606313724367      11.35175810117546

Mg        0.57719126977211       5.86476365408541      11.04232418066473

Fe       -5.38558617753007      17.18802565481493       7.14441399516083

Fe       -0.59087031353822       2.00988387660448      12.78527066052996

Fe        0.79077137348492       4.47987779138868      13.36533112027170

Fe        5.18722906727968       7.92932063390372      14.90320721790123

Si        2.11727767442063       0.77501306747823       8.05038322298980

Si       -2.26241068391671      14.39988794814777      10.65438744995871

Si       12.64938615615853      -2.82330775326979      11.09499006710617

Si       -3.98462686684211       2.78769975150814      11.45948605694766

O         7.49827418575923      -1.36328586200806       9.61233416822184

O         4.76684431607151       9.53043368452976      15.20605959264815

O        -3.37734656888591      -1.20122546709381      11.21891577641184

O        -5.23015657665952       3.65829957319600      11.98530518847798

O         6.08808205294897       2.28676892114871      11.97153953921649

O         7.68171196919862      -2.67382044764621      12.06994773025190

O        -2.66622933376464       2.30944001916543      12.25233596459823

O         3.46381640417189      -1.67914249481514      12.91313742248453

O         0.28877635820928       6.17450973397652      12.86948734772776

O         4.15190018572579      -3.71765386994713      11.05222540781728

O         2.63850000623737      -1.41718796725891      11.79330738334485

O        -4.33289648621223       8.89542457060335      12.01290693633806

O         7.35992719163878       8.50734285745407      15.20791572918504

O         7.76863940202433       0.21157646786492      11.93205511088274

O         9.68890701981693      -1.37845580701363      11.11817514219445

O         3.77882021848017      14.77536332321525       7.74840318467407

Si        0.67639958081533      -5.06372823869445      12.81629521340253

###


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250729/a336889f/attachment.html>


More information about the users mailing list