<div dir="ltr"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature">Respected Sir,</div></div><div class="gmail_signature" data-smartmail="gmail_signature">How much computational power is sufficient? (for 47 atoms, HSE). </div><div class="gmail_signature" data-smartmail="gmail_signature">( The maximum I employed is 2.4 GHz 120 core. I tried in high memory node with 1.5 TB RAM & 80 core also )</div><div class="gmail_signature" data-smartmail="gmail_signature"><br></div><div class="gmail_signature" data-smartmail="gmail_signature"><br></div>Thank You <div><br>Nawaf A<br>MSc Energy Science student<br>IIT Bombay <br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Apr 2, 2020 at 3:30 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: misbehaving pp.x for plot_num 3 (Paolo Giannozzi)<br>
2. Videos of the "Virtual Edition" Wannier90 School online on<br>
Materials Cloud Learn (Giovanni Pizzi)<br>
3. Problem using hse calculation (Nawaf A)<br>
4. Re: Problem using hse calculation (Lorenzo Paulatto)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 1 Apr 2020 14:24:12 +0200<br>
From: Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] misbehaving pp.x for plot_num 3<br>
Message-ID:<br>
<<a href="mailto:CAPMgbCukq17LvjAiMuEehZwQw9k8JHJ28yGwd708nnL7bQiyAQ@mail.gmail.com" target="_blank">CAPMgbCukq17LvjAiMuEehZwQw9k8JHJ28yGwd708nnL7bQiyAQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
On Wed, Apr 1, 2020 at 8:27 AM <<a href="mailto:pdelugas@sissa.it" target="_blank">pdelugas@sissa.it</a>> wrote:<br>
<br>
Maybe the manual is not very clear.<br>
><br>
<br>
or maybe it is clear but wrong: for plot_num=3, it says<br>
<br>
emax upper boundary of energy grid (in eV).<br>
If not specified, LDOS is computed just for energy<br>
emin<br>
<br>
Paolo<br>
<br>
The ldos is always computed from emin to emax. If you specify values for<br>
> emin or emax, the program will use them; otherwise it assumes the lowest<br>
> and highest computed levels as emin and emax.<br>
> Hope it helps<br>
> Pietro<br>
><br>
><br>
><br>
><br>
><br>
> Il 1 apr 2020 6:17 AM, Christoph Wolf <wolf.christoph@qns.science> ha<br>
> scritto:<br>
><br>
> Dear all,<br>
><br>
> I think pp.x does not follow the rule printed in the manual in the latest<br>
> version 6.5. The manual says that if emax is not specified the LDOS will<br>
> only be integrated for emin, however in my test it still calculates it for<br>
> other energies as well:<br>
><br>
> &inputpp<br>
> prefix = "agmgofe",<br>
> outdir = "./tmp",<br>
> plot_num=3,<br>
> filplot = "wf.dat"<br>
> * emin = -.8283*<br>
> degauss_ldos = 0.1 ! in eV !<br>
> /<br>
><br>
><br>
> output:<br>
><br>
> Calling punch_plot, plot_num = 3<br>
><br>
> Energy = -0.82830 eV, broadening = 0.10000eV<br>
> Writing data to file wf.dat001<br>
><br>
> Calling punch_plot, plot_num = 3<br>
><br>
> Energy = -0.72830 eV, broadening = 0.10000eV<br>
> Writing data to file wf.dat002<br>
><br>
> Calling punch_plot, plot_num = 3<br>
><br>
> Energy = -0.62830 eV, broadening = 0.10000eV<br>
> Writing data to file wf.dat003<br>
><br>
> Calling punch_plot, plot_num = 3<br>
><br>
> Energy = -0.52830 eV, broadening = 0.10000eV<br>
> Writing data to file wf.dat004<br>
><br>
> Calling punch_plot, plot_num = 3<br>
><br>
> Energy = -0.42830 eV, broadening = 0.10000eV<br>
> Writing data to file wf.dat005<br>
><br>
> Calling punch_plot, plot_num = 3<br>
><br>
> Energy = -0.32830 eV, broadening = 0.10000eV<br>
> Writing data to file wf.dat006<br>
><br>
> Calling punch_plot, plot_num = 3<br>
><br>
> Energy = -0.22830 eV, broadening = 0.10000eV<br>
> Writing data to file wf.dat007<br>
><br>
> ...<br>
><br>
> until it reaches Ef. Seems like emax also defaults to Ef<br>
><br>
> to avoid this behavior emax has to be set to the same as emin.<br>
><br>
> Best,<br>
> Chris<br>
> --<br>
> Postdoctoral Researcher<br>
> Center for Quantum Nanoscience, Institute for Basic Science<br>
> Ewha Womans University, Seoul, South Korea<br>
><br>
><br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
<br>
<br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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<br>
Message: 2<br>
Date: Wed, 1 Apr 2020 17:30:21 +0000<br>
From: Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch" target="_blank">giovanni.pizzi@epfl.ch</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Videos of the "Virtual Edition" Wannier90 School<br>
online on Materials Cloud Learn<br>
Message-ID: <<a href="mailto:D7895950-CA88-47CF-A662-C2CBF2250A19@epfl.ch" target="_blank">D7895950-CA88-47CF-A662-C2CBF2250A19@epfl.ch</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
We are glad to inform you that the video recordings of the first "Virtual Edition? of the Wannier90 School [1] are now all available in the Learn section of Materials Cloud, at this link:<br>
<br>
<a href="https://www.materialscloud.org/learn/sections/C8ad91/wannier90-v3-0-school-virtual-edition-2020" rel="noreferrer" target="_blank">https://www.materialscloud.org/learn/sections/C8ad91/wannier90-v3-0-school-virtual-edition-2020</a><br>
<br>
Beside the videos, the Learn section also includes:<br>
- the slides of the presentations;<br>
- the list of all questions asked during the presentations, with detailed replies by the speakers;<br>
- all tutorial hands-on materials.<br>
<br>
In particular, the tutorial was run on the "Quantum Mobile" Virtual Machine<<a href="https://www.materialscloud.org/work/quantum-mobile" rel="noreferrer" target="_blank">https://www.materialscloud.org/work/quantum-mobile</a>> that made it very easy for all 30+ participants to quickly get started with the various codes presented (Quantum ESPRESSO, Wannier90, WannierTools, AiiDA, EPW, ...) with almost zero setup time.<br>
<br>
As an additional benefit, anybody can download again the Quantum Mobile [2] and run the same tutorials, even if they could not attend the event.<br>
<br>
We believe that these virtual events can be very effective and can become a model for the future, even when travel restrictions will be lifted, with the additional advantages of allowing a broader and more diverse audience, and of reducing our carbon footprint, under the slogan "less carbon, more silicon"!<br>
<br>
Best regards,<br>
Giovanni Pizzi, on behalf of all event organisers<br>
<br>
[1] <a href="http://www.wannier.org/events/school-2020-virtual-edition/" rel="noreferrer" target="_blank">http://www.wannier.org/events/school-2020-virtual-edition/</a><br>
[2] The tutorial was run using version 20.03.1: <a href="https://github.com/marvel-nccr/quantum-mobile/releases/tag/20.03.1" rel="noreferrer" target="_blank">https://github.com/marvel-nccr/quantum-mobile/releases/tag/20.03.1</a><br>
<br>
PS: sorry if you received this message multiple times, but we felt this could be relevant also to the Quantum ESPRESSO community<br>
<br>
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------------------------------<br>
<br>
Message: 3<br>
Date: Thu, 2 Apr 2020 11:01:58 +0530<br>
From: Nawaf A <<a href="mailto:iamnawafa@gmail.com" target="_blank">iamnawafa@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Problem using hse calculation<br>
Message-ID:<br>
<CALk+9Mv_j1-vqVDzqTJHZ7yByXEPjv0XH=cMq9KKxa+m=<a href="mailto:ev-xQ@mail.gmail.com" target="_blank">ev-xQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear QE developers and users .<br>
<br>
while trying to do hse calculation ( 47 atoms ) the calculation is not<br>
terminating , it converges but ace calculation is not terminating.<br>
This is how the output file ends<br>
<br>
the Fermi energy is 7.5626 ev<br>
<br>
! total energy = -7271.48782233 Ry<br>
Harris-Foulkes estimate = -7271.48803855 Ry<br>
estimated scf accuracy < 0.00023200 Ry<br>
<br>
convergence has been achieved in 11 iterations<br>
<br>
Using ACE for calculation of exact exchange<br>
<br>
EXX grid: 48141 G-vectors FFT dimensions: ( 45, 45, 45)<br>
Application 969344 exit codes: 1, 139<br>
Application 969344 resources: utime ~410607s, stime ~626186s, Rss ~43360,<br>
inblocks ~1310, outblocks ~0<br>
-----------------------------------------------------------------------------------------------------<br>
<br>
18) perftools-base/7.0.0<br>
19) PrgEnv-intel/6.0.4<br>
20) intel/<a href="http://18.0.1.163" rel="noreferrer" target="_blank">18.0.1.163</a><br>
21) craype-network-aries<br>
22) craype/2.5.13<br>
23) cray-mpich/7.7.0<br>
24) craype-hugepages2M<br>
25) pbs/default<br>
cray-mpich/7.7.0 requires craype/1.00 or later<br>
16.0.4(103):ERROR:105: Unable to locate a modulefile for<br>
'craype-x86-skylake'<br>
16.0.4(104):ERROR:105: Unable to locate a modulefile for<br>
'craype-hugepages2M'<br>
Currently Loaded Modulefiles:<br>
1) modules/<a href="http://3.2.10.6" rel="noreferrer" target="_blank">3.2.10.6</a><br>
2) alps/6.5.30-6.0.5.1_5.1__g60cce32.ari<br>
3) nodestat/2.3.78-6.0.5.0_8.13__gbe57af8.ari<br>
4) sdb/3.3.751-6.0.5.0_20.25__gb936019.ari<br>
5) udreg/2.3.2-6.0.5.0_13.12__ga14955a.ari<br>
6) ugni/6.0.14-6.0.5.0_16.9__g19583bb.ari<br>
7) gni-headers/5.0.12-6.0.5.0_2.15__g2ef1ebc.ari<br>
8) dmapp/7.1.1-6.0.5.0_49.8__g1125556.ari<br>
9) xpmem/2.2.4-6.0.5.1_8.6__g35d5e73.ari<br>
10) llm/21.3.467-6.0.5.0_25.1__g4c6f300.ari<br>
11) nodehealth/5.5.7-6.0.5.0_9.8__g7732908.ari<br>
12) system-config/3.5.2545-6.0.5.0_5.1__g8a8b20f.ari<br>
13) sysadm/2.4.125-6.0.5.0_16.13__g98e00a9.ari<br>
14) Base-opts/2.4.123-6.0.5.0_11.2__g6460790.ari<br>
15) rca/2.2.16-6.0.5.0_15.34__g5e09e6d.ari<br>
16) craype-network-aries<br>
17) craype-hugepages2M<br>
18) pbs/default<br>
19) PrgEnv-intel/6.0.4<br>
20) cray-fftw/<a href="http://3.3.6.2" rel="noreferrer" target="_blank">3.3.6.2</a><br>
21) intel/16.0.4.258<br>
22) /home/apps/qe/6.2.0/modulefiles/int/16.0.4<br>
=>> PBS: job killed: walltime 345616 exceeded limit 345600<br>
aprun: Apid 969344: Caught signal Terminated, sending to application<br>
forrtl: error (78): process killed (SIGTERM)<br>
Image PC Routine Line Source<br>
<br>
libintlc.so.5 00002AAAB1EA579D Unknown Unknown Unknown<br>
libintlc.so.5 00002AAAB1EA3637 Unknown Unknown Unknown<br>
pw.x 0000000020C32DA4 Unknown Unknown Unknown<br>
pw.x 0000000020C32BB6 Unknown Unknown Unknown<br>
pw.x 0000000020B9F659 Unknown Unknown Unknown<br>
pw.x 0000000020BA677E Unknown Unknown Unknown<br>
Unknown 00002AAAB7168B10 Unknown Unknown Unknown<br>
libpthread.so.0 00002AAAB7165785 Unknown Unknown Unknown<br>
forrtl: error (78): process killed (SIGTERM)<br>
<br>
This is how the file listing modules terminates , the walltime is 96 hours.<br>
I have attatched my input file . I have tried smaller parameters and<br>
smearing instead of tetrahedron , still the same error.<br>
<br>
Thank You.<br>
Nawaf A<br>
MSc Energy Science student<br>
IIT Bombay<br>
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------------------------------<br>
<br>
Message: 4<br>
Date: Thu, 2 Apr 2020 09:18:53 +0200<br>
From: Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] Problem using hse calculation<br>
Message-ID: <<a href="mailto:366f1acf-188e-2029-5f58-85e1535ecd30@gmail.com" target="_blank">366f1acf-188e-2029-5f58-85e1535ecd30@gmail.com</a>><br>
Content-Type: text/plain; charset=utf-8; format=flowed<br>
<br>
Hello Nawaf,<br>
the HSE calculation has to do a self-consistency on the wavefunctions <br>
that starts from a standard local-density PBE calculation. Note that the <br>
HSE calculation, even when using the ACE algorithm, is orders of <br>
magnitude longer than the PBE one.<br>
<br>
It is the PBe calculation that converges in your case, the HSE one is <br>
too heavy for your computer, it cannot even reach the first step when it <br>
is killed (after 4 days).<br>
<br>
regards<br>
<br>
<br>
> <br>
> while trying to do hse calculation ( 47 atoms ) the calculation is not <br>
> terminating , it converges but ace calculation is not terminating.<br>
> This is how the output file ends<br>
> <br>
> ? ? the Fermi energy is ? ? 7.5626 ev<br>
> <br>
> ! ? ?total energy ? ? ? ? ? ? ?= ? -7271.48782233 Ry<br>
> ? ? ?Harris-Foulkes estimate ? = ? -7271.48803855 Ry<br>
> ? ? ?estimated scf accuracy ? ?< ? ? ? 0.00023200 Ry<br>
> <br>
> ? ? ?convergence has been achieved in ?11 iterations<br>
> <br>
> ? ? ?Using ACE for calculation of exact exchange<br>
> <br>
> ? ? ?EXX grid: ? ?48141 G-vectors ? ? FFT dimensions: ( ?45, ?45, ?45)<br>
> Application 969344 exit codes: 1, 139<br>
> Application 969344 resources: utime ~410607s, stime ~626186s, Rss <br>
> ~43360, inblocks ~1310, outblocks ~0<br>
> -----------------------------------------------------------------------------------------------------<br>
> <br>
> ?18) perftools-base/7.0.0<br>
> ?19) PrgEnv-intel/6.0.4<br>
> ?20) intel/<a href="http://18.0.1.163" rel="noreferrer" target="_blank">18.0.1.163</a> <<a href="http://18.0.1.163" rel="noreferrer" target="_blank">http://18.0.1.163</a>><br>
> ?21) craype-network-aries<br>
> ?22) craype/2.5.13<br>
> ?23) cray-mpich/7.7.0<br>
> ?24) craype-hugepages2M<br>
> ?25) pbs/default<br>
> cray-mpich/7.7.0 requires craype/1.00 or later<br>
> 16.0.4(103):ERROR:105: Unable to locate a modulefile for <br>
> 'craype-x86-skylake'<br>
> 16.0.4(104):ERROR:105: Unable to locate a modulefile for <br>
> 'craype-hugepages2M'<br>
> Currently Loaded Modulefiles:<br>
> ? 1) modules/<a href="http://3.2.10.6" rel="noreferrer" target="_blank">3.2.10.6</a> <<a href="http://3.2.10.6" rel="noreferrer" target="_blank">http://3.2.10.6</a>><br>
> ? 2) alps/6.5.30-6.0.5.1_5.1__g60cce32.ari<br>
> ? 3) nodestat/2.3.78-6.0.5.0_8.13__gbe57af8.ari<br>
> ? 4) sdb/3.3.751-6.0.5.0_20.25__gb936019.ari<br>
> ? 5) udreg/2.3.2-6.0.5.0_13.12__ga14955a.ari<br>
> ? 6) ugni/6.0.14-6.0.5.0_16.9__g19583bb.ari<br>
> ? 7) gni-headers/5.0.12-6.0.5.0_2.15__g2ef1ebc.ari<br>
> ? 8) dmapp/7.1.1-6.0.5.0_49.8__g1125556.ari<br>
> ? 9) xpmem/2.2.4-6.0.5.1_8.6__g35d5e73.ari<br>
> ?10) llm/21.3.467-6.0.5.0_25.1__g4c6f300.ari<br>
> ?11) nodehealth/5.5.7-6.0.5.0_9.8__g7732908.ari<br>
> ?12) system-config/3.5.2545-6.0.5.0_5.1__g8a8b20f.ari<br>
> ?13) sysadm/2.4.125-6.0.5.0_16.13__g98e00a9.ari<br>
> ?14) Base-opts/2.4.123-6.0.5.0_11.2__g6460790.ari<br>
> ?15) rca/2.2.16-6.0.5.0_15.34__g5e09e6d.ari<br>
> ?16) craype-network-aries<br>
> ?17) craype-hugepages2M<br>
> ?18) pbs/default<br>
> ?19) PrgEnv-intel/6.0.4<br>
> ?20) cray-fftw/<a href="http://3.3.6.2" rel="noreferrer" target="_blank">3.3.6.2</a> <<a href="http://3.3.6.2" rel="noreferrer" target="_blank">http://3.3.6.2</a>><br>
> ?21) intel/16.0.4.258<br>
> ?22) /home/apps/qe/6.2.0/modulefiles/int/16.0.4<br>
> =>> PBS: job killed: walltime 345616 exceeded limit 345600<br>
> aprun: Apid 969344: Caught signal Terminated, sending to application<br>
> forrtl: error (78): process killed (SIGTERM)<br>
> Image ? ? ? ? ? ? ?PC ? ? ? ? ? ? ? ?Routine ? ? ? ? ? ?Line ? ? ? ?Source<br>
> libintlc.so.5 ? ? ?00002AAAB1EA579D ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown<br>
> libintlc.so.5 ? ? ?00002AAAB1EA3637 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown<br>
> pw.x ? ? ? ? ? ? ? 0000000020C32DA4 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown<br>
> pw.x ? ? ? ? ? ? ? 0000000020C32BB6 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown<br>
> pw.x ? ? ? ? ? ? ? 0000000020B9F659 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown<br>
> pw.x ? ? ? ? ? ? ? 0000000020BA677E ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown<br>
> Unknown ? ? ? ? ? ?00002AAAB7168B10 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown<br>
> libpthread.so.0 ? ?00002AAAB7165785 ?Unknown ? ? ? ? ? ? ? Unknown ?Unknown<br>
> forrtl: error (78): process killed (SIGTERM)<br>
> <br>
> This is how the file listing modules terminates , the walltime is 96 <br>
> hours. I have attatched my input file . I have tried smaller parameters <br>
> and smearing instead of tetrahedron , still the same error.<br>
> <br>
> Thank You.<br>
> Nawaf A<br>
> MSc Energy Science student<br>
> IIT Bombay<br>
> <br>
> <br>
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End of users Digest, Vol 153, Issue 2<br>
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