[Pw_forum] Bug report: Spin-polarized hybrid functional calculations using the Gamma-point only option
Hosung Seo
hseo at uchicago.edu
Fri Oct 21 22:36:02 CEST 2016
Dear QE developers,
I am writing to report a potential bug that I found during my calculations. This problem happens for the QE version 5.3, 5.4, and 6.0. I haven’t test it with the QE 5.2.
I have tested it with QE 5.1.2, and it worked fine. So, something might have happened after QE 5.2 or QE 5.3.
I got this error when I run QE on a Cray machine (a NERSC machine in the US) or on a local linux cluster (one in the University of Chicago).
The problem happens when I do the following combination for calculating a paramagnetic defect in wide-gap semiconductors:
1. Hybrid functional calculations, such as PBE0 or HSE
2. Spin-polarized calculation: nspin = 2 with either occupations = ‘smearing’ or ‘fixed'
3. Gamma-point only : If I use multiple k-points, then the problem doesn’t happen.
The problem is basically it produces unrealistic exchange splitting between the whole spin-up and spin-down channels on the order of 10 to 20 eV and it crashes during the calculations, producing the following ERROR message:
Program PWSCF v.5.4.0 starts on 18Oct2016 at 1:44: 3
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 320 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 160
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
EXX fraction changed: 0.25
gamma-point specific algorithms are used
Message from routine setup:
the system is metallic, specify occupations
…
… (The calculation proceeded.)
…
highest occupied, lowest unoccupied level (ev): 14.1268 9.6122
convergence has been achieved in 11 iterations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
As you can see there, the highest occupied and lowest unoccupied levels do not make any sense.
The input file for this calculation is as follows:
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'SrTiO3'
pseudo_dir = '/home/hseo/Quantum_Espresso/Pseudo/ONCV/UPF'
outdir = './out/'
wf_collect = .TRUE.
tprnfor = .TRUE.
verbosity = 'high'
/
&SYSTEM
ibrav = 0, celldm(1) = 1.889726164
nat = 135
ntyp = 4
ecutwfc = 80
nosym = .FALSE.
input_dft = 'pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
exx_fraction = 0.25
exxdiv_treatment = 'gygi-baldereschi'
ecutfock = 160
occupations = 'fixed'
nbnd = 620
tot_charge = +1
nspin = 2
tot_magnetization = 1.0
/
&ELECTRONS
electron_maxstep = 400
conv_thr = 1.0d-6
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
diago_full_acc = .TRUE.
startingpot = 'atomic'
startingwfc = 'atomic+random'
/
ATOMIC_SPECIES
Sr 87.6200 Sr_ONCV_PBE-1.0.upf
Ti 47.8670 Ti_ONCV_PBE-1.0.upf
O 13.6181 O_ONCV_PBE-1.0.upf
TI 47.8670 Ti_ONCV_PBE-1.0.upf
CELL_PARAMETERS alat
11.715 0.0 0.0
0.0 11.715 0.0
0.0 0.0 11.715
K_POINTS gamma
ATOMIC_POSITIONS (crystal)
Sr 0.007076213 0.003882968 -0.003883607
Sr 0.007004395 0.004472115 0.330161165
Sr 0.006548034 0.003133478 0.662235306
Sr 0.006548131 0.337763558 -0.003134658
Sr 0.006967490 0.337855345 0.330123309
Sr 0.011743970 0.338239399 0.661759212
Sr 0.007004315 0.669838516 -0.004472608
Sr 0.007582045 0.669432748 0.330566588
Sr 0.006967491 0.669875839 0.662143399
Sr 0.332995107 0.003089548 -0.003090821
Sr 0.333945505 0.003776710 0.328083380
Sr 0.334191838 0.005275177 0.662501313
Sr 0.334191512 0.337497540 -0.005277203
Sr 0.336136636 0.337531992 0.331467484
Sr 0.333944849 0.671916007 -0.003777586
Sr 0.335415362 0.671323724 0.328675092
Sr 0.336135573 0.668531491 0.662466846
Sr 0.675747640 0.001269210 -0.001269398
Sr 0.674555662 0.001369453 0.327199604
Sr 0.676405281 0.000933477 0.663127400
Sr 0.676405399 0.336872117 -0.000934645
Sr 0.674782148 0.336608317 0.329465364
Sr 0.686227419 0.334630252 0.665370103
Sr 0.674556416 0.672799803 -0.001369633
Sr 0.673709357 0.671846013 0.328152874
Sr 0.674783125 0.670533489 0.663391179
Ti 0.173329799 0.172631391 0.161765990
Ti 0.175404879 0.174549160 0.495806041
Ti 0.174878450 0.174660024 0.825338375
Ti 0.173752524 0.505449350 0.161444881
Ti 0.176297843 0.504470785 0.495527824
Ti 0.175404537 0.504192401 0.825449442
Ti 0.172675752 0.838754894 0.161244320
Ti 0.173752793 0.838554240 0.494549284
Ti 0.173329806 0.838233033 0.827367617
Ti 0.506116399 0.173624896 0.162585429
Ti 0.506385145 0.163857222 0.492738304
Ti 0.506117092 0.163982408 0.836016719
Ti 0.506487378 0.505717198 0.162702278
Ti 0.506384351 0.507261597 0.836142111
Ti 0.505231123 0.840327551 0.159671783
Ti 0.506487696 0.837296551 0.494282312
Ti 0.506116637 0.837413057 0.826374767
Ti 0.840365280 0.171663332 0.161818947
Ti 0.842130073 0.171049139 0.494723122
Ti 0.843572507 0.170866248 0.829133407
Ti 0.840182817 0.505726561 0.161808719
Ti 0.840998993 0.505264606 0.494735559
Ti 0.842130871 0.505276672 0.828951207
Ti 0.841602749 0.838440812 0.161559352
Ti 0.840182663 0.838191192 0.494272768
Ti 0.840365630 0.838180746 0.828336549
Ti 0.506741875 0.507085123 0.492914876
O -0.003677638 0.163046372 0.169304490
O -0.003369963 0.160534676 0.500648739
O -0.002279750 0.161133862 0.838866686
O -0.003744888 0.495709106 0.169660543
O -0.004153899 0.499285001 0.500716585
O -0.003369326 0.499352404 0.839465971
O -0.002202679 0.829593319 0.170408578
O -0.003744853 0.830340328 0.504290510
O -0.003677322 0.830696623 0.836954369
O 0.331578759 0.161791509 0.169589031
O 0.329591647 0.157918092 0.495839023
O 0.327908001 0.158490474 0.841510474
O 0.331782353 0.496329014 0.169902667
O 0.331138798 0.503063503 0.496936192
O 0.329590836 0.504160643 0.842082669
O 0.330935225 0.829742492 0.170257847
O 0.331782607 0.830099842 0.503671391
O 0.331578821 0.830412516 0.838208506
O 0.662162635 0.161576056 0.168006292
O 0.660830180 0.168999633 0.509668574
O 0.660242079 0.169602573 0.830399211
O 0.662694086 0.496059010 0.168735710
O 0.661261244 0.490510874 0.509492672
O 0.660829596 0.490333604 0.831001684
O 0.663034819 0.830512861 0.169487132
O 0.662694242 0.831263209 0.503941579
O 0.662162852 0.831993053 0.838424440
O 0.163337709 -0.003251863 0.169512223
O 0.162359819 -0.004171914 0.503131104
O 0.162334314 -0.003891719 0.836600467
O 0.164129679 0.330658697 0.170500569
O 0.159097853 0.331545355 0.497507265
O 0.159652712 0.331957442 0.839230482
O 0.163405099 0.664079389 0.169432472
O 0.161736962 0.664675993 0.502077971
O 0.161556123 0.664852235 0.838256064
O 0.495728995 -0.001656903 0.168936457
O 0.498298003 0.000323910 0.507363206
O 0.497129758 0.001182757 0.829944283
O 0.495840762 0.330284408 0.169476262
O 0.482573044 0.331073729 0.512366100
O 0.480121211 0.331324100 0.822255701
O 0.496304722 0.662948273 0.168700119
O 0.500369342 0.663950896 0.505413018
O 0.499737309 0.663606900 0.831420181
O 0.829814214 -0.003301983 0.169845675
O 0.826134223 -0.002801523 0.502974487
O 0.825942098 -0.002503514 0.837527286
O 0.828137853 0.329979630 0.169307132
O 0.832852475 0.330070712 0.502867000
O 0.832300764 0.330109643 0.837773293
O 0.829356727 0.663927462 0.169632965
O 0.825482224 0.664031868 0.503107855
O 0.825185194 0.664093632 0.837373787
O 0.162334019 0.163400601 0.003891952
O 0.161555709 0.161743326 0.335148051
O 0.159653297 0.160768166 0.668042185
O 0.162359954 0.496868135 0.004172056
O 0.161735920 0.497922703 0.335324454
O 0.159098410 0.502492345 0.668454296
O 0.163337524 0.830487465 0.003251920
O 0.163405849 0.830567292 0.335920233
O 0.164129495 0.829500721 0.669341167
O 0.497128639 0.170057700 -0.001182538
O 0.499739748 0.168579710 0.336393630
O 0.480121182 0.177744095 0.668676697
O 0.498295502 0.492637503 -0.000323674
O 0.500372155 0.494587225 0.336049962
O 0.482571914 0.487634263 0.668926979
O 0.495728579 0.831063310 0.001657012
O 0.496304798 0.831300698 0.337051818
O 0.495840906 0.830525014 0.669715986
O 0.825942160 0.162473691 0.002503892
O 0.825183926 0.162627302 0.335906957
O 0.832300385 0.162226678 0.669891136
O 0.826134560 0.497025470 0.002801837
O 0.825481246 0.496892710 0.335968844
O 0.832852414 0.497133513 0.669930445
O 0.829814311 0.830155181 0.003302585
O 0.829355392 0.830367405 0.336072656
O 0.828138129 0.830693495 0.670020782
TI 0.419259652 0.333857546 0.666142248
Best,
Hosung Seo
Postdoctoral Fellow
University of Chicago
Chicago, IL 60615
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