Hello, I am trying to perform a scf calculation for a high entropy oxide, but I keep running into the following error:
Error in routine pdpotrf (1): problems computing cholesky decomposition I have tried a couple of things to no avail: -Increasing the ecutwfc to 75 -Changing the diagonalization to cg -Making my own PAW pseudopotentials using the PBE solver -Replacing Eu with other elements Do you have any ideas as to what the issues could be? The structure was relaxed in VASP, so my thought process is simply that the positions are "bad"/result in a rounding error within the numerical techniques used by QE. If this is the case, what is the fix? Thanks! Antoine Moats Undergraduate University of Southern California/University of Tennesse, Knoxville Here is my code: 1 &CONTROL 2 calculation = 'scf' 3 prefix = 'HEO' 4 outdir = 'data' 5 verbosity = 'high' 6 pseudo_dir = 'pseudopotentials' 7 etot_conv_thr = 1.0D-6 8 forc_conv_thr = 1.0D-2 9 max_seconds = 1.0D7 ! default value (potentially change in the future for long calcs) 10 / 11 12 &SYSTEM 13 ecutrho = 600 ! guess 14 ecutwfc = 45 ! guess 15 ibrav = 0 ! see quantum espresso documentation 16 nat = 200 ! total number of atoms 17 ntyp = 7 ! total number of types of atoms 18 A = 1 ! lattice parameter (already incorporated into cell parameters) 19 occupations = 'smearing' 20 degauss = 0.01 21 nosym = .TRUE. 22 / 23 24 &ELECTRONS 25 diagonalization = 'cg' 26 diago_david_ndim = 8 27 / 28 29 &IONS 30 / 31 32 ATOMIC_SPECIES 33 Eu 151.964 Eu.pbe-spdn-kjpaw_psl.1.0.0.UPF 34 Sc 44.9559 Sc.pbe-spn-kjpaw_psl.1.0.0.UPF 35 Al 26.9813 Al.pbe-n-kjpaw_psl.1.0.0.UPF 36 Cr 51.9961 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF 37 Fe 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF 38 Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF 39 O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF 40 41 ATOMIC_POSITIONS 42 Eu 0.1131803489508531 0.9757807110698096 0.4948430002973888 43 Eu 0.3105561026392654 0.3777469985119398 0.4977522258180569 44 Eu 0.5104953473322690 0.7698372949819583 0.5075525147164309 45 Eu 0.7123579578802758 0.1700225065898888 0.4869360381636212 46 Eu 0.9077313977638648 0.5765461277747672 0.4939673548342658 47 Eu 0.1167447091798221 0.9824653575170831 0.9804847967065894 48 Eu 0.3030882766263624 0.3731587131156608 0.9958648272703060 49 Eu 0.5129411637215289 0.7732458810073197 0.9826450255235640 50 Eu 0.7128406915443793 0.1717821032694611 0.9955882007694374 51 Eu 0.9058647880979659 0.5685440143980997 0.9874214128553925 52 Eu 0.4927366240831404 0.2222270209180404 0.0098754554940163 53 Eu 0.6868405248134424 0.6238817322236990 0.0033343277112997 54 Eu 0.8866790846559295 0.0327723031834186 -0.0028947017470236 55 Eu 0.0896769675729570 0.4184226940691690 0.0064671406570571 56 Eu 0.2958339711150417 0.8344981282519404 0.9865551132845195 57 Eu 0.4871521909552198 0.2316891831214444 0.5137688243702805 58 Eu 0.6889614166111881 0.6283077550188551 0.5102250972046408 59 Eu 0.8821643676611727 0.0272332653861050 0.5121257457023076 60 Eu 0.0977832587259641 0.4289107521951567 0.5147338298195525 61 Eu 0.2867555333037768 0.8246336027691556 0.5192117928952809 62 Eu 0.3824236953978692 0.0287936382785004 0.7449773091423122 63 Eu 0.5877000649683850 0.4289914440194800 0.7453156396303776 64 Eu 0.7868670839910225 0.8297483191758092 0.7399401346849308 65 Eu 0.9888766764695095 0.2227684085093881 0.7466872572553094 66 Eu 0.1939219531169092 0.6285138366487760 0.7396199277460883 67 Eu 0.3897655981498755 0.0293205205956623 0.2324075928095888 68 Eu 0.5947933452330950 0.4207741390113546 0.2413173168554814 69 Eu 0.7904091093793340 0.8265324541315842 0.2469279962237142 70 Eu 0.9827904985063664 0.2236636780761965 0.2299587015973120 71 Eu 0.1906836735186699 0.6197414165015639 0.2498489060375883 72 Eu 0.2100120796198628 0.1743453482805615 0.7607811638813233 73 Eu 0.4108940774402721 0.5786430521073834 0.7629372001279854 74 Eu 0.6180721151892724 0.9733300569673395 0.7633321111844449 75 Eu 0.8096276456677156 0.3683278690919098 0.7674103492653521 76 Eu 0.0147894798964761 0.7783316807791938 0.7575030099115683 77 Eu 0.2047495457832584 0.1768404672524297 0.2477334811233753 78 Eu 0.4033620682094110 0.5674257994078140 0.2554052702391294 79 Eu 0.6177899902564712 0.9810230985001345 0.2586784091929746 80 Eu 0.8041435818595506 0.3665164128506184 0.2470468402009450 81 Eu 0.0143586537693693 0.7710663421650347 0.2596674342814461 82 Sc 0.9986229364647106 -0.0006524208809492 0.2490610375686294 83 Sc 0.4005847972477796 0.7995040767414829 0.2490144027479403 84 Sc 0.4005744790945042 0.2989106052671023 0.2507992525512067 85 Sc 0.5988762747603588 0.6992118396813013 0.2507137538972432 86 Sc 0.9987104886458006 0.4966264316921545 0.2504312702917976 87 Sc 0.8994558796273646 0.3024578798785276 0.5012115418408654 88 Sc 0.1015179150459481 0.7008354240821598 0.0032002602108944 89 Sc 0.5019216994784226 0.0009161296161020 0.5016526188730493 90 Al 0.0001580516609265 -0.0001655330093875 0.7483157042737832 91 Al 0.2031507047571995 0.4020045010285742 0.7503733951563001 92 Al 0.6016574235728038 0.6985093677074741 0.7498342319419380 93 Al 0.6976292377316944 0.8997827375291476 0.5027885875629107 94 Al 0.8991504209691372 0.2969276812951809 0.9956264925308195 95 Al 0.3042066872864854 0.6026229157458037 0.5021539776696030 96 Al 0.4986703531104243 0.0006588591477152 -0.0053580067835508 97 Al 0.6984503915775195 0.3973899905012958 0.9965105401979236 98 Cr 0.8001260031846013 0.5986686999818260 0.2474681754904098 99 Cr 0.2016708888094732 0.8988102754536414 0.2514156270904139 100 Cr 0.3982236884870458 0.3040728416548124 0.7543490371380014 101 Cr 0.0014896176210110 0.4992075381593036 0.7508446963039183 102 Cr 0.2991013061340603 0.1021403202906894 0.4945520729167415 103 Cr 0.4989479056326999 0.5042456346451089 0.5042698415526516 104 Cr 0.7012575163293637 0.8994962661670558 0.0035588092818000 105 Cr 0.1002460666822707 0.2023693001534271 0.4997238592060068 106 Fe 0.6010196417746179 0.1980870269729934 0.7499376807868765 107 Fe 0.7974649863565728 0.5998011689496410 0.7508339596556208 108 Fe 0.0999340111963343 0.6977444672344862 0.5045469061840486 109 Fe 0.5010962497730175 0.4957943806608978 0.0010802950620063 110 Fe 0.6972994091604469 0.3973924762586531 0.5057534407196219 111 Fe 0.9012913178130821 0.8028350703337936 0.5029014124547415 112 Fe 0.9023025605163396 0.8023088055145375 0.9968753066453485 113 Fe 0.2986425571743697 0.5996094468430092 0.0001535744683252 114 Ni 0.1974362321784239 0.3979571547618609 0.2531453859627189 115 Ni 0.6016216451803531 0.1997266516720537 0.2485606781559177 116 Ni 0.4034032299811893 0.8023454046689175 0.7505760690148137 117 Ni 0.8006874223402385 0.1016449747452808 0.2495774053404509 118 Ni 0.1974992095425996 0.9041041880198774 0.7474829017776103 119 Ni 0.8006533301796352 0.0989360586075278 0.7488344866008355 120 Ni 0.3019115421658655 0.1011467754902807 0.9975313705421845 121 Ni 0.0964475729317619 0.1993548200397149 0.9951342498894407 122 O 0.1945187590851784 0.1398421348499920 0.0480751110881268 123 O 0.3932153689133333 0.5309987780166532 0.0481762693825505 124 O 0.5996394973617279 0.9331521064714866 0.0485514173981735 125 O 0.7942846392237017 0.3408301090871457 0.0381638113469535 126 O 0.9863182402471621 0.7298821314392165 0.0553105627641397 127 O 0.1932350424789405 0.1391636006190096 0.5515889691823576 128 O 0.3962802851467347 0.5408611490393264 0.5561438660420972 129 O 0.5961274135123740 0.9309792218250361 0.5581078469668437 130 O 0.7883301954286537 0.3365886795380312 0.5627981942912647 131 O 0.9931350412041157 0.7349943246834381 0.5542578068682307 132 O 0.3993367466062662 0.0718882427901716 0.4445883324021335 133 O 0.6006289563954444 0.4667184005196785 0.4517350934435356 134 O 0.8032680671043363 0.8603825644966326 0.4531378999786240 135 O 0.0151332926937110 0.2635443600660237 0.4498064429453581 136 O 0.2092501219428340 0.6584958226595227 0.4555736937261070 137 O 0.4103390031325591 0.0593772763855088 0.9442707535228796 138 O 0.6115001401461004 0.4609364662028251 0.9470952905060243 139 O 0.8036666965322581 0.8636313943903546 0.9466566098140619 140 O 0.0004753062971064 0.2647488666464351 0.9459606605807427 141 O 0.2128180924479490 0.6708740217666171 0.9419318588178134 142 O 0.3028476632594860 0.8689623720096176 0.3089625883171732 143 O 0.5086525587598270 0.2649593354500644 0.3104597458861026 144 O 0.7123454307921875 0.6601246816393606 0.3023698360688170 145 O 0.9060103255775327 0.0641877841354449 0.3084066944107813 146 O 0.1065466713493888 0.4618106273196617 0.3122635171397281 147 O 0.3070651650267187 0.8663778014552092 0.7905717986682990 148 O 0.4977172187719855 0.2694718905327103 0.8011707920595648 149 O 0.7031899781655157 0.6634746768612784 0.7970770831036676 150 O 0.9127420697519701 0.0583209218512878 0.7952874693961405 151 O 0.1067817177783779 0.4656967404784730 0.7972395515439520 152 O 0.2918011684547046 0.3376012238144009 0.1993558645814594 153 O 0.4892636141702166 0.7263041114217590 0.1882869307086155 154 O 0.6953142182787952 0.1370842377547587 0.1943165782598997 155 O 0.8857249566866442 0.5382550142751731 0.1953352054761023 156 O 0.1007571073422442 0.9334651183229357 0.1950301778883299 157 O 0.2948679435590675 0.3405755115765721 0.7022316821289608 158 O 0.5023266623227992 0.7351348499463858 0.7084014985545092 159 O 0.6895588223645293 0.1371369334067230 0.6956327004402413 160 O 0.8970055214656850 0.5308664161555869 0.7015498964145092 161 O 0.0862401004039534 0.9404533097093551 0.6951775140091364 162 O 0.0837551743900314 0.1103176246968863 0.3585049224038924 163 O 0.2825478069052377 0.5115176536585176 0.3665859164275551 164 O 0.4856105184719381 0.9111620079884440 0.3453040466099655 165 O 0.6831096759180036 0.3158091702219053 0.3553185347741569 166 O 0.8809487425931565 0.7047425356202448 0.3465792432618559 167 O 0.0783920211379794 0.1042579820060380 0.8403467899816532 168 O 0.2772790676624636 0.5074952048713838 0.8460945376465809 169 O 0.4893382268216454 0.9111132180062148 0.8614208417077482 170 O 0.6778794233430169 0.3117202819648836 0.8533919985611408 171 O 0.8803109124139835 0.7045483268612781 0.8540488121329728 172 O 0.2361381119775111 0.0355503116823046 0.3470048401803204 173 O 0.4345517011360483 0.4342992297111569 0.3660306721639535 174 O 0.6401595333906579 0.8308582004326794 0.3627334360482298 175 O 0.8345425822982973 0.2327848450137056 0.3510322143414620 176 O 0.0366815943144715 0.6323485986068980 0.3579829588422622 177 O 0.2383523915723063 0.0340251641179420 0.8486158415398951 178 O 0.4381349334526826 0.4307917440320110 0.8458200905656541 179 O 0.6432943798942579 0.8278222928618374 0.8550431497286938 180 O 0.8405203788639695 0.2320623619207355 0.8564683218658685 181 O 0.0332391730490287 0.6231556601049956 0.8448845454774400 182 O 0.3678791500169487 0.1694345465793365 0.1431183168832297 183 O 0.5676675485632604 0.5641722815801790 0.1446766276379610 184 O 0.7592481369570834 0.9617416737210599 0.1402830403022464 185 O 0.9552396767967103 0.3660076872348869 0.1378607165161261 186 O 0.1601514742210292 0.7675061687531893 0.1657354790891493 187 O 0.3593740302783414 0.1736821693616645 0.6463247402669599 188 O 0.5631838498336679 0.5723492700083296 0.6478935066070095 189 O 0.7578149021567874 0.9637351222925465 0.6434096643436130 190 O 0.9702202023138856 0.3767928070127552 0.6564753675671012 191 O 0.1620821472044290 0.7703339828031849 0.6447339623369712 192 O 0.5181736613856763 0.0853544501673985 0.1362690404014211 193 O 0.7212888229783779 0.4884682439928716 0.1435528060430357 194 O 0.9149129408899489 0.8870804421151665 0.1448762581325655 195 O 0.1143574598405519 0.2894353136626777 0.1505012093588009 196 O 0.3157228163029708 0.6810479004178916 0.1533993402663739 197 O 0.5133829262151169 0.1002268898650821 0.6514730932853844 198 O 0.7181814566102742 0.4971017670633452 0.6444571465881092 199 O 0.9198611078349213 0.8962916636432211 0.6495976904528145 200 O 0.1221077897136500 0.2952640500352247 0.6499776822175870 201 O 0.3201800162354706 0.6844058501966240 0.6433071496779393 202 O 0.2610671065489927 0.9803101639466335 0.5855645239888669 203 O 0.4571638847844352 0.3729882069166589 0.6060083789120488 204 O 0.6616325251557683 0.7682241061664087 0.6075950030561206 205 O 0.8659902266310671 0.1702810892555512 0.6038276421978440 206 O 0.0649954417540766 0.5676933736082134 0.6077143719132060 207 O 0.2624808209037562 0.9603220478466843 0.1115330520575724 208 O 0.4694487772391461 0.3697354911514922 0.1011923464192709 209 O 0.6674665099135744 0.7710445068255264 0.0996640803697750 210 O 0.8625682791039204 0.1740316485367073 0.0915526676712173 211 O 0.0683194569712264 0.5647914465222824 0.1016578457630088 212 O 0.4172463914640329 0.8893582530422841 0.5981540922916144 213 O 0.6136588857119518 0.2989515066475312 0.6086593915895356 214 O 0.8205437316394107 0.6896185626820118 0.6014357397538959 215 O 0.0231408867071053 0.0951568094431540 0.5959764541236864 216 O 0.2249369147253923 0.4882548273687719 0.6068683950476279 217 O 0.4210290365725239 0.8949059407418130 0.0917639155985315 218 O 0.6241823657409119 0.2977757012288595 0.0950144404570943 219 O 0.8137160426816573 0.6854426365119584 0.1088807957845803 220 O 0.0141514639703305 0.0920475201303485 0.0982703804874842 221 O 0.2196108087447415 0.4881031244770543 0.0955286859236969 222 O 0.1805664206871734 0.3157904830990086 0.8873095481744453 223 O 0.3823880557866521 0.7063922748073229 0.9030944934375937 224 O 0.5805112897035125 0.1079155078179337 0.9020085497146789 225 O 0.7770447687465338 0.5056419296861789 0.8983115658069324 226 O 0.9812984563292539 0.9077598194369444 0.8921900823200778 227 O 0.1799710270089699 0.3018345036917133 0.4113732097700553 228 O 0.3806522191722605 0.7035169451707672 0.4057438840018228 229 O 0.5857240053453263 0.1088497229890844 0.3987811164920322 230 O 0.7791781335343824 0.5150848901189575 0.3906058875955839 231 O 0.9840231252464969 0.8992032144301072 0.3987692502011514 232 O 0.3375436885131067 0.2381676066388068 0.8862282201381381 233 O 0.5434256281352697 0.6293606358858472 0.8933441940454255 234 O 0.7374868043648809 0.0259148956899109 0.9044778607790772 235 O 0.9375775038226563 0.4294413056367892 0.8956708451573859 236 O 0.1348063327897248 0.8326742006926851 0.8982407526791919 237 O 0.3303376959531669 0.2272775550651744 0.4071643550453899 238 O 0.5357876265989562 0.6277949891309575 0.4079573345364130 239 O 0.7355760652850561 0.0236554815563012 0.4074924485706826 240 O 0.9272090606933341 0.4343697201740280 0.3981539552492892 241 O 0.1418549373477760 0.8356170897081856 0.3945976980079966 242 243 K_POINTS gamma 244 245 CELL_PARAMETERS alat 246 -5.5801015826000011 -15.6405981208000018 -0.0000000000000000 247 -11.160203165200002 7.8202990604000009 0.0000000000000000 248 -0.0000000000000000 -0.0000000000000000 -11.0332000000000008
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users