[QE-users] Huge RAM required for HSE calculation
LEUNG Clarence
liangxy123 at hotmail.com
Wed Dec 12 09:35:23 CET 2018
Dear QE users,
Recently, I want to calculate the band structure by HSE method. However, the calculation will stop because huge RAM require. From the output file we know that:
Estimated static dynamical RAM per process > 8.46 GB
Estimated max dynamical RAM per process > 8.59 GB
Estimated total dynamical RAM > 1099.85 GB
I think 1099.85 GB RAM is so huge that it is not reasonable to afford.
BTW, our server is 2 nodes, 128 threads， 256G RAM. The QE version is 6.3.
And my input file is
&CONTROL
calculation='scf',
etot_conv_thr = 3.5D-6 ,
forc_conv_thr = 4.0D-4 ,
wf_collect = .true. ,
verbosity='high',
/
&SYSTEM
ibrav=14,
celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0, celldm(3)=1.3079965678d0,
celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,
nat=63,
ntyp=2,
ecutwfc=50,
ecutrho=400,
input_dft='hse',
occupations='smearing',
smearing = 'gaussian' ,
degauss = 0.002 ,
vdw_corr = 'DFT-D3' ,
nspin = 2 ,
starting_magnetization(1) = 0.5 ,
nqx1 = 1,
nqx2 = 1 ,
nqx3 = 1 ,
/
&ELECTRONS
conv_thr=1d-06,
mixing_beta=0.7d0,
mixing_mode ='local-TF',
/
&IONS
/
ATOMIC_SPECIES
C 12.010700d0 C_pbe_v1.2.uspp.F.UPF
P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
P 0.207062953 0.994563394 0.532135751
P 0.042823633 0.994796583 0.465770116
C 0.157559602 0.119473623 0.509211511
C 0.092142096 0.120398444 0.486938482
P 0.453113260 0.016237452 0.533698293
P 0.289980002 0.986689982 0.464529400
C 0.399646081 0.133053286 0.505994952
C 0.335858066 0.117232823 0.482213070
P 0.704320783 0.007706925 0.532982064
P 0.538824580 0.008408401 0.468045855
C 0.654037234 0.132822314 0.511474768
C 0.587848371 0.135094109 0.489114957
P 0.956731588 -0.000006745 0.532145072
P 0.791554157 0.002228032 0.466394516
C 0.907495292 0.125510515 0.509696521
C 0.841931621 0.126642797 0.487430517
P 0.208266817 0.243782922 0.529541853
P 0.043965854 0.246589308 0.464392818
C 0.158728245 0.369838186 0.509463992
C 0.093217169 0.370873210 0.486709312
P 0.424177849 0.286343852 0.516852430
P 0.290089532 0.244400471 0.459582516
C 0.349540011 0.348792825 0.487513040
P 0.705574516 0.255089554 0.532107492
P 0.542012221 0.260506971 0.464249905
C 0.656129286 0.380833823 0.512136142
C 0.590214180 0.381152001 0.490082742
P 0.957108151 0.250073183 0.531244245
P 0.792998637 0.251922321 0.464998669
C 0.907321789 0.375462368 0.510050868
C 0.841746979 0.376334296 0.487596817
P 0.208402877 0.492352243 0.532960869
P 0.043963546 0.496372026 0.465432581
C 0.160144417 0.618157610 0.509696507
C 0.094342113 0.619600026 0.487659242
P 0.471073678 0.513328655 0.548894023
P 0.309129724 0.486227608 0.474070256
C 0.414925399 0.629235003 0.523346545
C 0.350961159 0.616373438 0.499640968
P 0.705395802 0.505478539 0.534378721
P 0.537192856 0.506995560 0.474222102
C 0.656825419 0.631333460 0.511436510
C 0.590845794 0.632466501 0.490389008
P 0.956482750 0.499986748 0.532254831
P 0.791270143 0.501641183 0.466922839
C 0.906923580 0.625196225 0.510129362
C 0.841214140 0.626345388 0.488309739
P 0.207667541 0.743674910 0.533472131
P 0.043998636 0.744658734 0.465730512
C 0.158052412 0.868776604 0.510578825
C 0.092761413 0.869723388 0.488195850
P 0.461194613 0.761061943 0.539728957
P 0.299530254 0.737206731 0.471960596
C 0.407654987 0.881987587 0.515312903
C 0.343486860 0.870097791 0.492007540
P 0.706175574 0.757137135 0.532107627
P 0.539960743 0.756974729 0.469099032
C 0.655720285 0.882343139 0.510585276
C 0.589586421 0.883272199 0.489712695
P 0.956945276 0.749651294 0.531828394
P 0.791991567 0.752132650 0.465926241
C 0.907222485 0.875386768 0.509910655
C 0.841486983 0.876756958 0.488249976
K_POINTS crystal
54
0 0.5447405 0.0000000 0.2222222
0.3333333 0 0.0000000 0.2222222
0.3333333 0.5447405 0.0000000 0.2222222
-0.333333333 0.5447405000 0.0000000000 0.2222222
0 0 0.0000000 0.1111111
0.0000000000 0.0000000000 0.0000000000 0.0
0.0555555556 0.0000000000 0.0000000000 0.0
0.1111111111 0.0000000000 0.0000000000 0.0
0.1666666667 0.0000000000 0.0000000000 0.0
0.2222222222 0.0000000000 0.0000000000 0.0
0.2777777778 0.0000000000 0.0000000000 0.0
0.3333333333 0.0000000000 0.0000000000 0.0
0.3888888889 0.0000000000 0.0000000000 0.0
0.4444444444 0.0000000000 0.0000000000 0.0
0.5000000000 0.0000000000 0.0000000000 0.0
0.5000000000 0.0333333333 0.0000000000 0.0
0.5000000000 0.0666666667 0.0000000000 0.0
0.5000000000 0.1000000000 0.0000000000 0.0
0.5000000000 0.1333333333 0.0000000000 0.0
0.5000000000 0.1666666667 0.0000000000 0.0
0.5000000000 0.2000000000 0.0000000000 0.0
0.5000000000 0.2333333333 0.0000000000 0.0
0.5000000000 0.2666666667 0.0000000000 0.0
0.5000000000 0.3000000000 0.0000000000 0.0
0.5000000000 0.3333333333 0.0000000000 0.0
0.5000000000 0.3666666667 0.0000000000 0.0
0.5000000000 0.4000000000 0.0000000000 0.0
0.5000000000 0.4333333333 0.0000000000 0.0
0.5000000000 0.4666666667 0.0000000000 0.0
0.5000000000 0.5000000000 0.0000000000 0.0
0.4444444444 0.5000000000 0.0000000000 0.0
0.3888888889 0.5000000000 0.0000000000 0.0
0.3333333333 0.5000000000 0.0000000000 0.0
0.2777777778 0.5000000000 0.0000000000 0.0
0.2222222222 0.5000000000 0.0000000000 0.0
0.1666666667 0.5000000000 0.0000000000 0.0
0.1111111111 0.5000000000 0.0000000000 0.0
0.0555555556 0.5000000000 0.0000000000 0.0
0.0000000000 0.5000000000 0.0000000000 0.0
0.0000000000 0.4666666667 0.0000000000 0.0
0.0000000000 0.4333333333 0.0000000000 0.0
0.0000000000 0.4000000000 0.0000000000 0.0
0.0000000000 0.3666666667 0.0000000000 0.0
0.0000000000 0.3333333333 0.0000000000 0.0
0.0000000000 0.3000000000 0.0000000000 0.0
0.0000000000 0.2666666667 0.0000000000 0.0
0.0000000000 0.2333333333 0.0000000000 0.0
0.0000000000 0.2000000000 0.0000000000 0.0
0.0000000000 0.1666666667 0.0000000000 0.0
0.0000000000 0.1333333333 0.0000000000 0.0
0.0000000000 0.1000000000 0.0000000000 0.0
0.0000000000 0.0666666667 0.0000000000 0.0
0.0000000000 0.0333333333 0.0000000000 0.0
0.0000000000 0.0000000000 0.0000000000 0.0
Thanks in advance.
LIANG Xiongyi
City University of Hong Kong
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