<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=gb2312">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear <span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; background-color: rgb(255, 255, 255); display: inline !important">Giuseppe,</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; background-color: rgb(255, 255, 255); display: inline !important">Thanks
for your suggestions. I will try it.</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(33, 33, 33); font-family: "Microsoft Yahei UI", Verdana, Simsun, "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 14.6667px; background-color: rgb(255, 255, 255); display: inline !important">LIANG
Xiongyi</span></div>
<div id="appendonsend"></div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>发送时间:</b> 2018年12月12日 18:53<br>
<b>收件人:</b> users@lists.quantum-espresso.org<br>
<b>主题:</b> Re: [QE-users] 答复: Huge RAM required for HSE calculation</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText"><br>
Dear LIANG Xiongyi<br>
<br>
Indeed, your calculation DOES REQUIRE a huge amount of memory!!! You <br>
may try to reduce it by:<br>
<br>
1) Using norm conserving pseudopotential, so that you reduce ecutrho <br>
and work with a faster and well-tested algorithm.<br>
<br>
2) using ecutfock=1~2*ecutwfc (you can do it only with NC PPs, afaik). <br>
This has a great impact on memory usage. You may test it with a <br>
smaller system, but as a rule of thumb ecutfock=ecutwfc is a fast and <br>
good choice for geometry optimizations, and ecutfock=1.5~2.0*ecutwfc <br>
is a sensible choice for properties calculation. If you are desperate <br>
and you want a more than decent EXX correction use ecutfock=ecutwfc <br>
and calculate your band structure with the minimum requirement of <br>
memory. If the calculation is unstable you can progressively raise <br>
ecutfock.<br>
<br>
3) it is not directly related to memory requirements, but <br>
adaptive_thr=.true. makes the calulation of inner loops faster.<br>
<br>
HTH<br>
Giuseppe<br>
<br>
Quoting LEUNG Clarence <liangxy123@hotmail.com>:<br>
<br>
> Dear federico,<br>
><br>
> The error message is<br>
><br>
> error: Exceeded job memory limit<br>
> error: Step 5242.0 exceeded memory limit (130943908 > 128000000), <br>
> being killed<br>
><br>
> If reduce the number of Kpoint, the calculated Band structure will <br>
> be not smooth enough.<br>
><br>
> Thanks<br>
><br>
> LIANG Xiongyi<br>
> ________________________________<br>
> 发件人: users <users-bounces@lists.quantum-espresso.org> 代表 IORI, <br>
> Federico <federico.iori@airliquide.com><br>
> 发送时间: 2018年12月12日 16:44<br>
> 收件人: users@lists.quantum-espresso.org<br>
> 主题: Re: [QE-users] Huge RAM required for HSE calculation<br>
><br>
> Hi.<br>
><br>
> Which is the output error message you get?<br>
><br>
><br>
> I am not too expert with HSE in QE, but I suppose the kpoints number <br>
> is quite large.<br>
> Maybe try to reduce the number of kpoints to see if u reproduce the <br>
> REM error.<br>
> Start with a small kpoint mesh and try to increase it gradually <br>
> until reaching convergence, I would say.<br>
><br>
> HTH<br>
> With the best<br>
> federico<br>
><br>
><br>
> On Wed, Dec 12, 2018 at 9:35 AM LEUNG Clarence <br>
> <liangxy123@hotmail.com<mailto:liangxy123@hotmail.com>> wrote:<br>
> Dear QE users,<br>
><br>
> Recently, I want to calculate the band structure by HSE method. <br>
> However, the calculation will stop because huge RAM require. From <br>
> the output file we know that:<br>
><br>
> Estimated static dynamical RAM per process > 8.46 GB<br>
><br>
> Estimated max dynamical RAM per process > 8.59 GB<br>
><br>
> Estimated total dynamical RAM > 1099.85 GB<br>
><br>
> I think 1099.85 GB RAM is so huge that it is not reasonable to afford.<br>
><br>
> BTW, our server is 2 nodes, 128 threads， 256G RAM. The QE version is 6.3.<br>
><br>
> And my input file is<br>
><br>
><br>
> &CONTROL<br>
> calculation='scf',<br>
> etot_conv_thr = 3.5D-6 ,<br>
> forc_conv_thr = 4.0D-4 ,<br>
> wf_collect = .true. ,<br>
> verbosity='high',<br>
> /<br>
> &SYSTEM<br>
> ibrav=14,<br>
> celldm(1)=36.1187133640d0, celldm(2)=0.6119121863d0, <br>
> celldm(3)=1.3079965678d0,<br>
> celldm(4)=0.0000000000d0, celldm(5)=0.0000000000d0, <br>
> celldm(6)=0.0000000000d0,<br>
> nat=63,<br>
> ntyp=2,<br>
> ecutwfc=50,<br>
> ecutrho=400,<br>
> input_dft='hse',<br>
> occupations='smearing',<br>
> smearing = 'gaussian' ,<br>
> degauss = 0.002 ,<br>
> vdw_corr = 'DFT-D3' ,<br>
> nspin = 2 ,<br>
> starting_magnetization(1) = 0.5 ,<br>
> nqx1 = 1,<br>
> nqx2 = 1 ,<br>
> nqx3 = 1 ,<br>
> /<br>
> &ELECTRONS<br>
> conv_thr=1d-06,<br>
> mixing_beta=0.7d0,<br>
> mixing_mode ='local-TF',<br>
> /<br>
> &IONS<br>
> /<br>
> ATOMIC_SPECIES<br>
> C 12.010700d0 C_pbe_v1.2.uspp.F.UPF<br>
> P 30.973800d0 P.pbe-n-rrkjus_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS {crystal}<br>
> P 0.207062953 0.994563394 0.532135751<br>
> P 0.042823633 0.994796583 0.465770116<br>
> C 0.157559602 0.119473623 0.509211511<br>
> C 0.092142096 0.120398444 0.486938482<br>
> P 0.453113260 0.016237452 0.533698293<br>
> P 0.289980002 0.986689982 0.464529400<br>
> C 0.399646081 0.133053286 0.505994952<br>
> C 0.335858066 0.117232823 0.482213070<br>
> P 0.704320783 0.007706925 0.532982064<br>
> P 0.538824580 0.008408401 0.468045855<br>
> C 0.654037234 0.132822314 0.511474768<br>
> C 0.587848371 0.135094109 0.489114957<br>
> P 0.956731588 -0.000006745 0.532145072<br>
> P 0.791554157 0.002228032 0.466394516<br>
> C 0.907495292 0.125510515 0.509696521<br>
> C 0.841931621 0.126642797 0.487430517<br>
> P 0.208266817 0.243782922 0.529541853<br>
> P 0.043965854 0.246589308 0.464392818<br>
> C 0.158728245 0.369838186 0.509463992<br>
> C 0.093217169 0.370873210 0.486709312<br>
> P 0.424177849 0.286343852 0.516852430<br>
> P 0.290089532 0.244400471 0.459582516<br>
> C 0.349540011 0.348792825 0.487513040<br>
> P 0.705574516 0.255089554 0.532107492<br>
> P 0.542012221 0.260506971 0.464249905<br>
> C 0.656129286 0.380833823 0.512136142<br>
> C 0.590214180 0.381152001 0.490082742<br>
> P 0.957108151 0.250073183 0.531244245<br>
> P 0.792998637 0.251922321 0.464998669<br>
> C 0.907321789 0.375462368 0.510050868<br>
> C 0.841746979 0.376334296 0.487596817<br>
> P 0.208402877 0.492352243 0.532960869<br>
> P 0.043963546 0.496372026 0.465432581<br>
> C 0.160144417 0.618157610 0.509696507<br>
> C 0.094342113 0.619600026 0.487659242<br>
> P 0.471073678 0.513328655 0.548894023<br>
> P 0.309129724 0.486227608 0.474070256<br>
> C 0.414925399 0.629235003 0.523346545<br>
> C 0.350961159 0.616373438 0.499640968<br>
> P 0.705395802 0.505478539 0.534378721<br>
> P 0.537192856 0.506995560 0.474222102<br>
> C 0.656825419 0.631333460 0.511436510<br>
> C 0.590845794 0.632466501 0.490389008<br>
> P 0.956482750 0.499986748 0.532254831<br>
> P 0.791270143 0.501641183 0.466922839<br>
> C 0.906923580 0.625196225 0.510129362<br>
> C 0.841214140 0.626345388 0.488309739<br>
> P 0.207667541 0.743674910 0.533472131<br>
> P 0.043998636 0.744658734 0.465730512<br>
> C 0.158052412 0.868776604 0.510578825<br>
> C 0.092761413 0.869723388 0.488195850<br>
> P 0.461194613 0.761061943 0.539728957<br>
> P 0.299530254 0.737206731 0.471960596<br>
> C 0.407654987 0.881987587 0.515312903<br>
> C 0.343486860 0.870097791 0.492007540<br>
> P 0.706175574 0.757137135 0.532107627<br>
> P 0.539960743 0.756974729 0.469099032<br>
> C 0.655720285 0.882343139 0.510585276<br>
> C 0.589586421 0.883272199 0.489712695<br>
> P 0.956945276 0.749651294 0.531828394<br>
> P 0.791991567 0.752132650 0.465926241<br>
> C 0.907222485 0.875386768 0.509910655<br>
> C 0.841486983 0.876756958 0.488249976<br>
><br>
> K_POINTS crystal<br>
> 54<br>
> 0 0.5447405 0.0000000 0.2222222<br>
> 0.3333333 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 0 0.0000000 0.1111111<br>
> 0.0000000000 0.0000000000 0.0000000000 0.0<br>
> 0.0555555556 0.0000000000 0.0000000000 0.0<br>
> 0.1111111111 0.0000000000 0.0000000000 0.0<br>
> 0.1666666667 0.0000000000 0.0000000000 0.0<br>
> 0.2222222222 0.0000000000 0.0000000000 0.0<br>
> 0.2777777778 0.0000000000 0.0000000000 0.0<br>
> 0.3333333333 0.0000000000 0.0000000000 0.0<br>
> 0.3888888889 0.0000000000 0.0000000000 0.0<br>
> 0.4444444444 0.0000000000 0.0000000000 0.0<br>
> 0.5000000000 0.0000000000 0.0000000000 0.0<br>
> 0.5000000000 0.0333333333 0.0000000000 0.0<br>
> 0.5000000000 0.0666666667 0.0000000000 0.0<br>
> 0.5000000000 0.1000000000 0.0000000000 0.0<br>
> 0.5000000000 0.1333333333 0.0000000000 0.0<br>
> 0.5000000000 0.1666666667 0.0000000000 0.0<br>
> 0.5000000000 0.2000000000 0.0000000000 0.0<br>
> 0.5000000000 0.2333333333 0.0000000000 0.0<br>
> 0.5000000000 0.2666666667 0.0000000000 0.0<br>
> 0.5000000000 0.3000000000 0.0000000000 0.0<br>
> 0.5000000000 0.3333333333 0.0000000000 0.0<br>
> 0.5000000000 0.3666666667 0.0000000000 0.0<br>
> 0.5000000000 0.4000000000 0.0000000000 0.0<br>
> 0.5000000000 0.4333333333 0.0000000000 0.0<br>
> 0.5000000000 0.4666666667 0.0000000000 0.0<br>
> 0.5000000000 0.5000000000 0.0000000000 0.0<br>
> 0.4444444444 0.5000000000 0.0000000000 0.0<br>
> 0.3888888889 0.5000000000 0.0000000000 0.0<br>
> 0.3333333333 0.5000000000 0.0000000000 0.0<br>
> 0.2777777778 0.5000000000 0.0000000000 0.0<br>
> 0.2222222222 0.5000000000 0.0000000000 0.0<br>
> 0.1666666667 0.5000000000 0.0000000000 0.0<br>
> 0.1111111111 0.5000000000 0.0000000000 0.0<br>
> 0.0555555556 0.5000000000 0.0000000000 0.0<br>
> 0.0000000000 0.5000000000 0.0000000000 0.0<br>
> 0.0000000000 0.4666666667 0.0000000000 0.0<br>
> 0.0000000000 0.4333333333 0.0000000000 0.0<br>
> 0.0000000000 0.4000000000 0.0000000000 0.0<br>
> 0.0000000000 0.3666666667 0.0000000000 0.0<br>
> 0.0000000000 0.3333333333 0.0000000000 0.0<br>
> 0.0000000000 0.3000000000 0.0000000000 0.0<br>
> 0.0000000000 0.2666666667 0.0000000000 0.0<br>
> 0.0000000000 0.2333333333 0.0000000000 0.0<br>
> 0.0000000000 0.2000000000 0.0000000000 0.0<br>
> 0.0000000000 0.1666666667 0.0000000000 0.0<br>
> 0.0000000000 0.1333333333 0.0000000000 0.0<br>
> 0.0000000000 0.1000000000 0.0000000000 0.0<br>
> 0.0000000000 0.0666666667 0.0000000000 0.0<br>
> 0.0000000000 0.0333333333 0.0000000000 0.0<br>
> 0.0000000000 0.0000000000 0.0000000000 0.0<br>
><br>
> Thanks in advance.<br>
><br>
> LIANG Xiongyi<br>
> City University of Hong Kong<br>
><br>
> _______________________________________________<br>
> users mailing list<br>
> users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
><br>
><br>
> --<br>
> Federico IORI<br>
><br>
> Computational material scientist<br>
><br>
> Paris-Saclay Research Center<br>
><br>
> 1 chemin de la Porte des <br>
> Loges<<a href="https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045">https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045</a>><br>
> Les Loges en Josas ? 78354 Jouy en Josas cedex<br>
> Mail: federico.iori@airliquide.com<mailto:federico.iori@airliquide.com><br>
><br>
> Phone: +33 7 621 605 15<br>
><br>
> [<a href="https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr">https://lh5.googleusercontent.com/jWge08q7BtEKOlxuBF_cj804ywzhJmkjw9rEb5dBZLKyUL_HQkVwhcwNi9vtzVTj-EiY-wQhE18VPSACNFaAFCAWvxp6bEwkTDR6-IjGBqp-Y3Afzx-OxN8OHxXYPLS0Dz9tP8fr</a>]<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>
users mailing list<br>
users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</span></font></div>
</body>
</html>