[QE-users] Cholesky Decomposition Error
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Tue Jul 16 16:44:47 CEST 2024
Dear Antoine
DESCRIPTION OF ITEMS:
+--------------------------------------------------------------------
Card's flags: { alat | bohr | angstrom | crystal | crystal_sg }
Default: (DEPRECATED) alat
Description:
Units for ATOMIC_POSITIONS:
alat :
atomic positions are in cartesian coordinates, in
units of the lattice parameter (either celldm(1)
or A). If no option is specified, 'alat'
is assumed;
not specifying units is DEPRECATED and will no
longer be allowed in the future
You have not specified the units of ATOMIC_POSITIONS, so pw.x is using
the default alat units. I suppose that you have provided crystal units
instead, and this should be the source of the cholesky decomposition
error, which 99% of times appears because of wrong coordinates.
HTH
Giuseppe
Quoting Antoine Moats <amoats at usc.edu>:
> 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
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> 193 O 0.7212888229783779 0.4884682439928716 0.1435528060430357
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> 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
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> 203 O 0.4571638847844352 0.3729882069166589 0.6060083789120488
> 204 O 0.6616325251557683 0.7682241061664087 0.6075950030561206
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> 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
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> 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
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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