[QE-users] HSE band structure QE6.3
LEUNG Clarence
liangxy123 at hotmail.com
Sun May 2 19:07:30 CEST 2021
Dear Giuseppe,
Thank your very much for your suggestions.
LIANG Xiongyi
From: Giuseppe Mattioli<mailto:giuseppe.mattioli at ism.cnr.it>
Sent: 2021年5月2日 17:56
To: users at lists.quantum-espresso.org<mailto:users at 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 <liangxy123 at 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.mattioli at ism.cnr.it>
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