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
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