Dear Giuseppe, Thank your very much for your suggestions.
LIANG Xiongyi From: Giuseppe Mattioli<mailto:giuseppe.matti...@ism.cnr.it> Sent: 2021年5月2日 17:56 To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: Re: [QE-users] HSE band structure QE6.3 Dear Liang Xiongyi You want to calculate a lot of k-points with EXX, and this is very expensive. Moreover, you are using a really low ecutwfc (I expect something around ecutwfc=80.0 for your pseudopotentials), which will make the calculation heavier. However, you should *definitely* use ecutfock when performing EXX calculations, which saves a lot of computational resources with no significant decrease in accuracy. you may try to use something around ecutwfc=80.0 and ecutfock=120.0 in your system, and see whether the ACE algorithm does explode or not... Degauss seems a bit high, did you have convergence issues? I would reduce it to 0.02 or 0.01 Ry, possibly reducing mixing beta to 0.1 instead, or (in difficult cases) using scf_must_converge = .false. to force the first scf loop without EXX. You may also build your band structure step by step, calculating less zero-weight k-points in multiple runs. HTH Giuseppe Quoting LEUNG Clarence <liangxy...@hotmail.com>: > Dear Users and developers, > > Recently, I want to calculate the HSE band structure of 2D Mxene. > However, my model contains 62 atoms, and it requires 1000GB RAM, > which is much larger than our server. (Our server is two nodes, 128 > cores, 512Gb RAM). > And my input file is as follows: > > &CONTROL > calculation='scf', > prefix='hse', > nstep = 200 , > wf_collect = .true. , > verbosity='high', > max_seconds = 320000 , > etot_conv_thr = 3.5D-6 , > forc_conv_thr = 4.0D-4 , > / > > &SYSTEM > ibrav=4, > celldm(1)=17.0770392479d0, celldm(3)=2.7664721283d0, > nat=62, > ntyp=3, > ecutwfc=30, > ecutrho=120, > input_dft='hse', > nqx1 = 1, > nqx2 = 1, > nqx3 = 1, > occupations='smearing', > smearing = 'gaussian' , > degauss = 0.05 , > / > &ELECTRONS > conv_thr=1d-06, > mixing_beta=0.3d0, > mixing_mode ='local-TF', > / > &IONS > / > ATOMIC_SPECIES > C 12.010700d0 C_ONCV_PBE-1.0.upf > O 15.999400d0 O_ONCV_PBE-1.0.upf > Ti 47.867000d0 Ti_ONCV_PBE-1.0.upf > > ATOMIC_POSITIONS {crystal} > Ti 0.7808545140 0.7671906860 0.3995156850 > C 0.8891219330 0.9901297940 0.4480233890 > C 0.9960986920 0.8747975760 0.3503787000 > Ti 0.9938891190 0.8737870240 0.5041005970 > Ti 0.8879673590 0.9877830420 0.2964906580 > O 0.8793945100 0.6525888490 0.5435949440 > O 0.7753078740 0.0955205930 0.2598887140 > Ti 0.7770424160 0.0989496240 0.3993660560 > C 0.8880242740 0.3207806690 0.4479587740 > C 0.9988956070 0.2096976010 0.3482381620 > Ti 0.9958664700 0.2092604700 0.5025657110 > Ti 0.8884831410 0.3209541830 0.2975749100 > O 0.8794232040 0.9806561930 0.5435898590 > O 0.7753025990 0.4332356910 0.2598863380 > Ti 0.7770449090 0.4316279390 0.3993671700 > C 0.8891210520 0.6525646530 0.4480220750 > C 0.9988904920 0.5426860410 0.3482389620 > Ti 0.9958774110 0.5402984220 0.5025837320 > Ti 0.8879677360 0.6536165920 0.2964883840 > O 0.8768241410 0.3153899820 0.5432534590 > O 0.7775788160 0.7655190430 0.2597430870 > Ti 0.1100198730 0.7651510360 0.4002353320 > C 0.2210280880 0.9872892320 0.4487084380 > C 0.3332133140 0.8746340570 0.3501854280 > Ti 0.3300940610 0.8751282090 0.5049073460 > Ti 0.2221237240 0.9877722820 0.2976149280 > O 0.2160733110 0.6518313160 0.5432772410 > O 0.1107961150 0.0966784600 0.2604582960 > Ti 0.1100267960 0.0983961020 0.4002347730 > C 0.2186604780 0.3210853680 0.4477729120 > C 0.3332083020 0.2120689420 0.3501862030 > Ti 0.3300974270 0.2086882680 0.5049212740 > Ti 0.2215893890 0.3212333030 0.2964423070 > O 0.2137669830 0.9838139150 0.5430396780 > O 0.1123636000 0.4329064490 0.2597063150 > Ti 0.1096208270 0.4315740890 0.3988424360 > C 0.2186576100 0.6511280630 0.4477679090 > C 0.3350024780 0.5442517080 0.3495524480 > Ti 0.3122820890 0.5329950800 0.4997341660 > Ti 0.2215953920 0.6537863410 0.2964459600 > O 0.2160738920 0.3180891560 0.5432779000 > O 0.1107930810 0.7675585950 0.2604589050 > Ti 0.4418418820 0.7680893450 0.3994203290 > C 0.5564444910 0.9894673770 0.4477208010 > C 0.6641442200 0.8734660810 0.3499050380 > Ti 0.6718585340 0.8964673560 0.5008745530 > Ti 0.5559709770 0.9883371480 0.2967958830 > O 0.4403213330 0.0968839720 0.2605958360 > Ti 0.4437146120 0.0986256360 0.4006578760 > C 0.5564508940 0.3205533200 0.4477261630 > C 0.6657046920 0.2096017810 0.3482761640 > Ti 0.6668378800 0.2102545740 0.5026382010 > Ti 0.5559725720 0.3210635680 0.2967916650 > O 0.5418912710 0.9772017210 0.5442252410 > O 0.4430153840 0.4310092860 0.2597103220 > Ti 0.4418376010 0.4272748560 0.3994142990 > C 0.5534295220 0.6535481660 0.4664693870 > C 0.6641461650 0.5441789360 0.3499034390 > Ti 0.6718697120 0.5290814990 0.5008747040 > Ti 0.5545168720 0.6539739820 0.2977120310 > O 0.5418889270 0.3185621150 0.5442344560 > O 0.4430213900 0.7654628730 0.2597127800 > > K_POINTS > 55 > 0 0.5447405 0.0000000 0.2222222 > 0.36 0 0.0000000 0.2222222 > 0.3333333 0.5447405 0.0000000 0.2222222 > -0.333333333 0.5447405000 0.0000000000 0.2222222 > 0.1 0.1 0.0000000 > 0.1111111 > 0.0000000000 0.0000000000 0.0000000000 0 > 0.0277777778 0.0000000000 0.0000000000 0 > 0.0555555556 0.0000000000 0.0000000000 0 > 0.0833333333 0.0000000000 0.0000000000 0 > 0.1111111111 0.0000000000 0.0000000000 0 > 0.1388888889 0.0000000000 0.0000000000 0 > 0.1666666667 0.0000000000 0.0000000000 0 > 0.1944444444 0.0000000000 0.0000000000 0 > 0.2222222222 0.0000000000 0.0000000000 0 > 0.2500000000 0.0000000000 0.0000000000 0 > 0.2777777778 0.0000000000 0.0000000000 0 > 0.3055555556 0.0000000000 0.0000000000 0 > 0.3333333333 0.0000000000 0.0000000000 0 > 0.3611111111 0.0000000000 0.0000000000 0 > 0.3888888889 0.0000000000 0.0000000000 0 > 0.4166666667 0.0000000000 0.0000000000 0 > 0.4444444444 0.0000000000 0.0000000000 0 > 0.4722222222 0.0000000000 0.0000000000 0 > 0.5000000000 0.0000000000 0.0000000000 0 > 0.4833330000 0.0333330000 0.0000000000 0 > 0.4666660000 0.0666660000 0.0000000000 0 > 0.4499990000 0.0999990000 0.0000000000 0 > 0.4333320000 0.1333320000 0.0000000000 0 > 0.4166650000 0.1666650000 0.0000000000 0 > 0.3999980000 0.1999980000 0.0000000000 0 > 0.3833310000 0.2333310000 0.0000000000 0 > 0.3666640000 0.2666640000 0.0000000000 0 > 0.3499970000 0.2999970000 0.0000000000 0 > 0.3333300000 0.3333300000 0.0000000000 0 > 0.3174571429 0.3174571429 0.0000000000 0 > 0.3015842857 0.3015842857 0.0000000000 0 > 0.2857114286 0.2857114286 0.0000000000 0 > 0.2698385714 0.2698385714 0.0000000000 0 > 0.2539657143 0.2539657143 0.0000000000 0 > 0.2380928571 0.2380928571 0.0000000000 0 > 0.2222200000 0.2222200000 0.0000000000 0 > 0.2063471429 0.2063471429 0.0000000000 0 > 0.1904742857 0.1904742857 0.0000000000 0 > 0.1746014286 0.1746014286 0.0000000000 0 > 0.1587285714 0.1587285714 0.0000000000 0 > 0.1428557143 0.1428557143 0.0000000000 0 > 0.1269828571 0.1269828571 0.0000000000 0 > 0.1111100000 0.1111100000 0.0000000000 0 > 0.0952371429 0.0952371429 0.0000000000 0 > 0.0793642857 0.0793642857 0.0000000000 0 > 0.0634914286 0.0634914286 0.0000000000 0 > 0.0476185714 0.0476185714 0.0000000000 0 > 0.0317457143 0.0317457143 0.0000000000 0 > 0.0158728571 0.0158728571 0.0000000000 0 > 0.0000000000 0.0000000000 0.0000000000 0 > > It is very appreciated that give me some suggestions. > > Best regards, > LIANG Xiongyi > Postdoctoral Fellow > City University of Hong Kong 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.matti...@ism.cnr.it> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ 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
