[QE-users] HSE band structure QE6.3
LEUNG Clarence
liangxy123 at hotmail.com
Sun May 2 09:34:51 CEST 2021
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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