Dear LIANG Xiongyi
Indeed, your calculation DOES REQUIRE a huge amount of memory!!! You
may try to reduce it by:
1) Using norm conserving pseudopotential, so that you reduce ecutrho
and work with a faster and well-tested algorithm.
2) using ecutfock=1~2*ecutwfc (you can do it only with NC PPs, afaik).
This has a great impact on memory usage. You may test it with a
smaller system, but as a rule of thumb ecutfock=ecutwfc is a fast and
good choice for geometry optimizations, and ecutfock=1.5~2.0*ecutwfc
is a sensible choice for properties calculation. If you are desperate
and you want a more than decent EXX correction use ecutfock=ecutwfc
and calculate your band structure with the minimum requirement of
memory. If the calculation is unstable you can progressively raise
ecutfock.
3) it is not directly related to memory requirements, but
adaptive_thr=.true. makes the calulation of inner loops faster.
HTH
Giuseppe
Quoting LEUNG Clarence <[email protected]>:
Dear federico,
The error message is
error: Exceeded job memory limit
error: Step 5242.0 exceeded memory limit (130943908 > 128000000),
being killed
If reduce the number of Kpoint, the calculated Band structure will
be not smooth enough.
Thanks
LIANG Xiongyi
________________________________
发件人: users <[email protected]> 代表 IORI,
Federico <[email protected]>
发送时间: 2018年12月12日 16:44
收件人: [email protected]
主题: Re: [QE-users] Huge RAM required for HSE calculation
Hi.
Which is the output error message you get?
I am not too expert with HSE in QE, but I suppose the kpoints number
is quite large.
Maybe try to reduce the number of kpoints to see if u reproduce the
REM error.
Start with a small kpoint mesh and try to increase it gradually
until reaching convergence, I would say.
HTH
With the best
federico
On Wed, Dec 12, 2018 at 9:35 AM LEUNG Clarence
<[email protected]<mailto:[email protected]>> wrote:
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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