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<p class="MsoNormal"><span lang="EN-US">Dear Giuseppe,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Thank your very much for your suggestions.</span><span lang="EN-US" style="font-size:12.0pt"><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">LIANG Xiongyi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<div style="mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm">
<p class="MsoNormal" style="border:none;padding:0cm"><b><span lang="EN-US">From: </span>
</b><span lang="EN-US"><a href="mailto:giuseppe.mattioli@ism.cnr.it">Giuseppe Mattioli</a><br>
<b>Sent: </b>2021</span>年<span lang="EN-US">5</span>月<span lang="EN-US">2</span>日<span lang="EN-US"> 17:56<br>
<b>To: </b><a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject: </b>Re: [QE-users] HSE band structure QE6.3</span></p>
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<p class="MsoNormal"><span lang="EN-US" style="font-size:12.0pt;font-family:SimSun"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><br>
Dear Liang Xiongyi<br>
You want to calculate a lot of k-points with EXX, and this is very <br>
expensive. Moreover, you are using a really low ecutwfc (I expect <br>
something around ecutwfc=80.0 for your pseudopotentials), which will <br>
make the calculation heavier. However, you should *definitely* use <br>
ecutfock when performing EXX calculations, which saves a lot of <br>
computational resources with no significant decrease in accuracy. you <br>
may try to use something around ecutwfc=80.0 and ecutfock=120.0 in <br>
your system, and see whether the ACE algorithm does explode or not... <br>
Degauss seems a bit high, did you have convergence issues? I would <br>
reduce it to 0.02 or 0.01 Ry, possibly reducing mixing beta to 0.1 <br>
instead, or (in difficult cases) using scf_must_converge = .false. to <br>
force the first scf loop without EXX.<br>
<br>
You may also build your band structure step by step, calculating less <br>
zero-weight k-points in multiple runs.<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Quoting LEUNG Clarence <liangxy123@hotmail.com>:<br>
<br>
> Dear Users and developers,<br>
><br>
> Recently, I want to calculate the HSE band structure of 2D Mxene. <br>
> However, my model contains 62 atoms, and it requires 1000GB RAM, <br>
> which is much larger than our server. (Our server is two nodes, 128 <br>
> cores, 512Gb RAM).<br>
> And my input file is as follows:<br>
><br>
> &CONTROL<br>
> calculation='scf',<br>
> prefix='hse',<br>
> nstep = 200 ,<br>
> wf_collect = .true. ,<br>
> verbosity='high',<br>
> max_seconds = 320000 ,<br>
> etot_conv_thr = 3.5D-6 ,<br>
> forc_conv_thr = 4.0D-4 ,<br>
> /<br>
><br>
> &SYSTEM<br>
> ibrav=4,<br>
> celldm(1)=17.0770392479d0, celldm(3)=2.7664721283d0,<br>
> nat=62,<br>
> ntyp=3,<br>
> ecutwfc=30,<br>
> ecutrho=120,<br>
> input_dft='hse',<br>
> nqx1 = 1,<br>
> nqx2 = 1,<br>
> nqx3 = 1,<br>
> occupations='smearing',<br>
> smearing = 'gaussian' ,<br>
> degauss = 0.05 ,<br>
> /<br>
> &ELECTRONS<br>
> conv_thr=1d-06,<br>
> mixing_beta=0.3d0,<br>
> mixing_mode ='local-TF',<br>
> /<br>
> &IONS<br>
> /<br>
> ATOMIC_SPECIES<br>
> C 12.010700d0 C_ONCV_PBE-1.0.upf<br>
> O 15.999400d0 O_ONCV_PBE-1.0.upf<br>
> Ti 47.867000d0 Ti_ONCV_PBE-1.0.upf<br>
><br>
> ATOMIC_POSITIONS {crystal}<br>
> Ti 0.7808545140 0.7671906860 0.3995156850<br>
> C 0.8891219330 0.9901297940 0.4480233890<br>
> C 0.9960986920 0.8747975760 0.3503787000<br>
> Ti 0.9938891190 0.8737870240 0.5041005970<br>
> Ti 0.8879673590 0.9877830420 0.2964906580<br>
> O 0.8793945100 0.6525888490 0.5435949440<br>
> O 0.7753078740 0.0955205930 0.2598887140<br>
> Ti 0.7770424160 0.0989496240 0.3993660560<br>
> C 0.8880242740 0.3207806690 0.4479587740<br>
> C 0.9988956070 0.2096976010 0.3482381620<br>
> Ti 0.9958664700 0.2092604700 0.5025657110<br>
> Ti 0.8884831410 0.3209541830 0.2975749100<br>
> O 0.8794232040 0.9806561930 0.5435898590<br>
> O 0.7753025990 0.4332356910 0.2598863380<br>
> Ti 0.7770449090 0.4316279390 0.3993671700<br>
> C 0.8891210520 0.6525646530 0.4480220750<br>
> C 0.9988904920 0.5426860410 0.3482389620<br>
> Ti 0.9958774110 0.5402984220 0.5025837320<br>
> Ti 0.8879677360 0.6536165920 0.2964883840<br>
> O 0.8768241410 0.3153899820 0.5432534590<br>
> O 0.7775788160 0.7655190430 0.2597430870<br>
> Ti 0.1100198730 0.7651510360 0.4002353320<br>
> C 0.2210280880 0.9872892320 0.4487084380<br>
> C 0.3332133140 0.8746340570 0.3501854280<br>
> Ti 0.3300940610 0.8751282090 0.5049073460<br>
> Ti 0.2221237240 0.9877722820 0.2976149280<br>
> O 0.2160733110 0.6518313160 0.5432772410<br>
> O 0.1107961150 0.0966784600 0.2604582960<br>
> Ti 0.1100267960 0.0983961020 0.4002347730<br>
> C 0.2186604780 0.3210853680 0.4477729120<br>
> C 0.3332083020 0.2120689420 0.3501862030<br>
> Ti 0.3300974270 0.2086882680 0.5049212740<br>
> Ti 0.2215893890 0.3212333030 0.2964423070<br>
> O 0.2137669830 0.9838139150 0.5430396780<br>
> O 0.1123636000 0.4329064490 0.2597063150<br>
> Ti 0.1096208270 0.4315740890 0.3988424360<br>
> C 0.2186576100 0.6511280630 0.4477679090<br>
> C 0.3350024780 0.5442517080 0.3495524480<br>
> Ti 0.3122820890 0.5329950800 0.4997341660<br>
> Ti 0.2215953920 0.6537863410 0.2964459600<br>
> O 0.2160738920 0.3180891560 0.5432779000<br>
> O 0.1107930810 0.7675585950 0.2604589050<br>
> Ti 0.4418418820 0.7680893450 0.3994203290<br>
> C 0.5564444910 0.9894673770 0.4477208010<br>
> C 0.6641442200 0.8734660810 0.3499050380<br>
> Ti 0.6718585340 0.8964673560 0.5008745530<br>
> Ti 0.5559709770 0.9883371480 0.2967958830<br>
> O 0.4403213330 0.0968839720 0.2605958360<br>
> Ti 0.4437146120 0.0986256360 0.4006578760<br>
> C 0.5564508940 0.3205533200 0.4477261630<br>
> C 0.6657046920 0.2096017810 0.3482761640<br>
> Ti 0.6668378800 0.2102545740 0.5026382010<br>
> Ti 0.5559725720 0.3210635680 0.2967916650<br>
> O 0.5418912710 0.9772017210 0.5442252410<br>
> O 0.4430153840 0.4310092860 0.2597103220<br>
> Ti 0.4418376010 0.4272748560 0.3994142990<br>
> C 0.5534295220 0.6535481660 0.4664693870<br>
> C 0.6641461650 0.5441789360 0.3499034390<br>
> Ti 0.6718697120 0.5290814990 0.5008747040<br>
> Ti 0.5545168720 0.6539739820 0.2977120310<br>
> O 0.5418889270 0.3185621150 0.5442344560<br>
> O 0.4430213900 0.7654628730 0.2597127800<br>
><br>
> K_POINTS<br>
> 55<br>
> 0 0.5447405 0.0000000 0.2222222<br>
> 0.36 0 0.0000000 0.2222222<br>
> 0.3333333 0.5447405 0.0000000 0.2222222<br>
> -0.333333333 0.5447405000 0.0000000000 0.2222222<br>
> 0.1 0.1 0.0000000 <br>
> 0.1111111<br>
> 0.0000000000 0.0000000000 0.0000000000 0<br>
> 0.0277777778 0.0000000000 0.0000000000 0<br>
> 0.0555555556 0.0000000000 0.0000000000 0<br>
> 0.0833333333 0.0000000000 0.0000000000 0<br>
> 0.1111111111 0.0000000000 0.0000000000 0<br>
> 0.1388888889 0.0000000000 0.0000000000 0<br>
> 0.1666666667 0.0000000000 0.0000000000 0<br>
> 0.1944444444 0.0000000000 0.0000000000 0<br>
> 0.2222222222 0.0000000000 0.0000000000 0<br>
> 0.2500000000 0.0000000000 0.0000000000 0<br>
> 0.2777777778 0.0000000000 0.0000000000 0<br>
> 0.3055555556 0.0000000000 0.0000000000 0<br>
> 0.3333333333 0.0000000000 0.0000000000 0<br>
> 0.3611111111 0.0000000000 0.0000000000 0<br>
> 0.3888888889 0.0000000000 0.0000000000 0<br>
> 0.4166666667 0.0000000000 0.0000000000 0<br>
> 0.4444444444 0.0000000000 0.0000000000 0<br>
> 0.4722222222 0.0000000000 0.0000000000 0<br>
> 0.5000000000 0.0000000000 0.0000000000 0<br>
> 0.4833330000 0.0333330000 0.0000000000 0<br>
> 0.4666660000 0.0666660000 0.0000000000 0<br>
> 0.4499990000 0.0999990000 0.0000000000 0<br>
> 0.4333320000 0.1333320000 0.0000000000 0<br>
> 0.4166650000 0.1666650000 0.0000000000 0<br>
> 0.3999980000 0.1999980000 0.0000000000 0<br>
> 0.3833310000 0.2333310000 0.0000000000 0<br>
> 0.3666640000 0.2666640000 0.0000000000 0<br>
> 0.3499970000 0.2999970000 0.0000000000 0<br>
> 0.3333300000 0.3333300000 0.0000000000 0<br>
> 0.3174571429 0.3174571429 0.0000000000 0<br>
> 0.3015842857 0.3015842857 0.0000000000 0<br>
> 0.2857114286 0.2857114286 0.0000000000 0<br>
> 0.2698385714 0.2698385714 0.0000000000 0<br>
> 0.2539657143 0.2539657143 0.0000000000 0<br>
> 0.2380928571 0.2380928571 0.0000000000 0<br>
> 0.2222200000 0.2222200000 0.0000000000 0<br>
> 0.2063471429 0.2063471429 0.0000000000 0<br>
> 0.1904742857 0.1904742857 0.0000000000 0<br>
> 0.1746014286 0.1746014286 0.0000000000 0<br>
> 0.1587285714 0.1587285714 0.0000000000 0<br>
> 0.1428557143 0.1428557143 0.0000000000 0<br>
> 0.1269828571 0.1269828571 0.0000000000 0<br>
> 0.1111100000 0.1111100000 0.0000000000 0<br>
> 0.0952371429 0.0952371429 0.0000000000 0<br>
> 0.0793642857 0.0793642857 0.0000000000 0<br>
> 0.0634914286 0.0634914286 0.0000000000 0<br>
> 0.0476185714 0.0476185714 0.0000000000 0<br>
> 0.0317457143 0.0317457143 0.0000000000 0<br>
> 0.0158728571 0.0158728571 0.0000000000 0<br>
> 0.0000000000 0.0000000000 0.0000000000 0<br>
><br>
> It is very appreciated that give me some suggestions.<br>
><br>
> Best regards,<br>
> LIANG Xiongyi<br>
> Postdoctoral Fellow<br>
> City University of Hong Kong<br>
<br>
<br>
<br>
GIUSEPPE MATTIOLI<br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
Via Salaria Km 29,300 - C.P. 10<br>
I-00015 - Monterotondo Scalo (RM)<br>
Mob (*preferred*) +39 373 7305625<br>
Tel + 39 06 90672342 - Fax +39 06 90672316<br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<br>
_______________________________________________<br>
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