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<p class="MsoNormal"><span lang="EN-US">Dear Users and developers,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">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).
</span></p>
<p class="MsoNormal"><span lang="EN-US">And my input file is as follows:</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&CONTROL</span></p>
<p class="MsoNormal"><span lang="EN-US"> calculation='scf',</span></p>
<p class="MsoNormal"><span lang="EN-US"> prefix='hse',</span></p>
<p class="MsoNormal"><span lang="EN-US"> nstep = 200 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> wf_collect = .true. ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> verbosity='high',</span></p>
<p class="MsoNormal"><span lang="EN-US"> max_seconds = 320000 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> etot_conv_thr = 3.5D-6 ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> forc_conv_thr = 4.0D-4 ,</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&SYSTEM</span></p>
<p class="MsoNormal"><span lang="EN-US"> ibrav=4,</span></p>
<p class="MsoNormal"><span lang="EN-US"> celldm(1)=17.0770392479d0, celldm(3)=2.7664721283d0,</span></p>
<p class="MsoNormal"><span lang="EN-US"> nat=62,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ntyp=3,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutwfc=30,</span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutrho=120,</span></p>
<p class="MsoNormal"><span lang="EN-US"> input_dft='hse',</span></p>
<p class="MsoNormal"><span lang="EN-US"> nqx1 = 1,</span></p>
<p class="MsoNormal"><span lang="EN-US"> nqx2 = 1,</span></p>
<p class="MsoNormal"><span lang="EN-US"> nqx3 = 1,</span></p>
<p class="MsoNormal"><span lang="EN-US"> occupations='smearing',</span></p>
<p class="MsoNormal"><span lang="EN-US"> smearing = 'gaussian' ,</span></p>
<p class="MsoNormal"><span lang="EN-US"> degauss = 0.05 ,</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&ELECTRONS</span></p>
<p class="MsoNormal"><span lang="EN-US"> conv_thr=1d-06,</span></p>
<p class="MsoNormal"><span lang="EN-US"> mixing_beta=0.3d0,</span></p>
<p class="MsoNormal"><span lang="EN-US"> mixing_mode ='local-TF',</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">&IONS</span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_SPECIES</span></p>
<p class="MsoNormal"><span lang="EN-US"> C 12.010700d0 C_ONCV_PBE-1.0.upf</span></p>
<p class="MsoNormal"><span lang="EN-US"> O 15.999400d0 O_ONCV_PBE-1.0.upf</span></p>
<p class="MsoNormal"><span lang="EN-US"> Ti 47.867000d0 Ti_ONCV_PBE-1.0.upf</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">ATOMIC_POSITIONS {crystal}</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.7808545140 0.7671906860 0.3995156850</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8891219330 0.9901297940 0.4480233890</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9960986920 0.8747975760 0.3503787000</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.9938891190 0.8737870240 0.5041005970</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.8879673590 0.9877830420 0.2964906580</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.8793945100 0.6525888490 0.5435949440</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.7753078740 0.0955205930 0.2598887140</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.7770424160 0.0989496240 0.3993660560</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8880242740 0.3207806690 0.4479587740</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9988956070 0.2096976010 0.3482381620</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.9958664700 0.2092604700 0.5025657110</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.8884831410 0.3209541830 0.2975749100</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.8794232040 0.9806561930 0.5435898590</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.7753025990 0.4332356910 0.2598863380</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.7770449090 0.4316279390 0.3993671700</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.8891210520 0.6525646530 0.4480220750</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.9988904920 0.5426860410 0.3482389620</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.9958774110 0.5402984220 0.5025837320</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.8879677360 0.6536165920 0.2964883840</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.8768241410 0.3153899820 0.5432534590</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.7775788160 0.7655190430 0.2597430870</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.1100198730 0.7651510360 0.4002353320</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2210280880 0.9872892320 0.4487084380</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3332133140 0.8746340570 0.3501854280</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.3300940610 0.8751282090 0.5049073460</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.2221237240 0.9877722820 0.2976149280</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.2160733110 0.6518313160 0.5432772410</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.1107961150 0.0966784600 0.2604582960</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.1100267960 0.0983961020 0.4002347730</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2186604780 0.3210853680 0.4477729120</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3332083020 0.2120689420 0.3501862030</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.3300974270 0.2086882680 0.5049212740</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.2215893890 0.3212333030 0.2964423070</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.2137669830 0.9838139150 0.5430396780</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.1123636000 0.4329064490 0.2597063150</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.1096208270 0.4315740890 0.3988424360</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.2186576100 0.6511280630 0.4477679090</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.3350024780 0.5442517080 0.3495524480</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.3122820890 0.5329950800 0.4997341660</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.2215953920 0.6537863410 0.2964459600</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.2160738920 0.3180891560 0.5432779000</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.1107930810 0.7675585950 0.2604589050</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.4418418820 0.7680893450 0.3994203290</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5564444910 0.9894673770 0.4477208010</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6641442200 0.8734660810 0.3499050380</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.6718585340 0.8964673560 0.5008745530</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.5559709770 0.9883371480 0.2967958830</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.4403213330 0.0968839720 0.2605958360</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.4437146120 0.0986256360 0.4006578760</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5564508940 0.3205533200 0.4477261630</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6657046920 0.2096017810 0.3482761640</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.6668378800 0.2102545740 0.5026382010</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.5559725720 0.3210635680 0.2967916650</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.5418912710 0.9772017210 0.5442252410</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.4430153840 0.4310092860 0.2597103220</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.4418376010 0.4272748560 0.3994142990</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.5534295220 0.6535481660 0.4664693870</span></p>
<p class="MsoNormal"><span lang="EN-US">C 0.6641461650 0.5441789360 0.3499034390</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.6718697120 0.5290814990 0.5008747040</span></p>
<p class="MsoNormal"><span lang="EN-US">Ti 0.5545168720 0.6539739820 0.2977120310</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.5418889270 0.3185621150 0.5442344560</span></p>
<p class="MsoNormal"><span lang="EN-US">O 0.4430213900 0.7654628730 0.2597127800</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">K_POINTS</span></p>
<p class="MsoNormal"><span lang="EN-US">55</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0 0.5447405 0.0000000 0.2222222</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.36 0 0.0000000 0.2222222</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3333333 0.5447405 0.0000000 0.2222222</span></p>
<p class="MsoNormal"><span lang="EN-US"> -0.333333333 0.5447405000 0.0000000000 0.2222222</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1 0.1 0.0000000 0.1111111</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0000000000 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0277777778 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0555555556 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0833333333 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1111111111 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1388888889 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1666666667 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1944444444 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2222222222 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2500000000 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2777777778 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3055555556 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3333333333 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3611111111 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3888888889 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.4166666667 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.4444444444 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.4722222222 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.5000000000 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.4833330000 0.0333330000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.4666660000 0.0666660000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.4499990000 0.0999990000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.4333320000 0.1333320000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.4166650000 0.1666650000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3999980000 0.1999980000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3833310000 0.2333310000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3666640000 0.2666640000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3499970000 0.2999970000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3333300000 0.3333300000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3174571429 0.3174571429 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.3015842857 0.3015842857 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2857114286 0.2857114286 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2698385714 0.2698385714 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2539657143 0.2539657143 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2380928571 0.2380928571 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2222200000 0.2222200000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.2063471429 0.2063471429 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1904742857 0.1904742857 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1746014286 0.1746014286 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1587285714 0.1587285714 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1428557143 0.1428557143 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1269828571 0.1269828571 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.1111100000 0.1111100000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0952371429 0.0952371429 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0793642857 0.0793642857 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0634914286 0.0634914286 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0476185714 0.0476185714 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0317457143 0.0317457143 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0158728571 0.0158728571 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"> 0.0000000000 0.0000000000 0.0000000000 0</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt">It is very appreciated that give me some suggestions.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">LIANG Xiongyi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Postdoctoral Fellow<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">City University of Hong Kong<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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