[QE-users] Cholesky Decomposition Error
Antoine Moats
amoats at usc.edu
Tue Jul 16 16:22:13 CEST 2024
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
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