<div dir="ltr"><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)">[In reply to Rolly Ng]</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)">Hi Rolly,</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)">We have a flexible pricing scheme starting at $0.02 per CPU-hour. You can find more information at:</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)"> <a href="https://docs.exabyte.io/billing/pricing-and-service-levels/" target="_blank">https://docs.exabyte.io/<wbr>billing/pricing-and-service-<wbr>levels/</a></div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)">Users willing to provide regular feedback and publish the results of their work could explore our community programs:</div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)"><br></div><div class="gmail_default" style="font-family:monospace,monospace;color:rgb(7,55,99)"> <a href="https://docs.exabyte.io/other/community-programs/">https://docs.exabyte.io/other/community-programs/</a></div><div class="gmail_extra"><br clear="all"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><font face="monospace, monospace">Best,</font></div><div><font face="monospace, monospace">Timur Bazhirov, Ph.D.</font></div><div><font face="monospace, monospace">Founder/CEO | </font><a href="http://exabyte.io" style="font-family:monospace,monospace;font-size:12.8px" target="_blank">exabyte.io</a></div><div><span style="font-size:12.6667px"><font face="monospace, monospace">1161 Mission street, suite 505</font></span></div><div><span style="font-size:12.6667px"><font face="monospace, monospace">San Francisco, CA 94103</font></span></div><div><font face="monospace, monospace"><span style="font-size:12.6667px"><a href="tel:%2B1.510.473.7770" value="+15104737770" target="_blank">+1.510.473.7770</a></span></font></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Oct 7, 2016 at 3:00 AM, <span dir="ltr"><<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum-request@pwscf.org" target="_blank">pw_forum-request@pwscf.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send Pw_forum mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Re: Parallel Execution (Kanak Datta)<br>
2. Re: Quantum ESPRESSO @ Exabyte.io (Rolly Ng)<br>
3. (no subject) (Kanak Datta)<br>
4. Re: (no subject) (stefano de gironcoli)<br>
5. Re: (no subject) (Axel Kohlmeyer)<br>
6. Re: Quantum ESPRESSO @ Exabyte.io (Suza W)<br>
7. Simulation ends at forces greater than forc_conv_thr (quantum)<br>
8. Help in cif file atomic positions (Krishnaiah Kallamadi)<br>
9. Re: Help in cif file atomic positions (Andrius Merkys)<br>
10. Re: Simulation ends at forces greater than forc_conv_thr<br>
(Giovanni Cantele)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Thu, 6 Oct 2016 10:09:33 -0400<br>
From: Kanak Datta <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:kanakeee08@gmail.com" target="_blank">kanakeee08@gmail.com</a>><br>
Subject: Re: [Pw_forum] Parallel Execution<br>
To: <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:CAPGf_QHDhkeyxMDneUbSksMbpNJzy6cigMb0uW_JbNWQNEFy5w@mail.gmail.com" target="_blank">CAPGf_QHDhkeyxMDneUbSksMbpNJ<wbr>zy6cigMb0uW_JbNWQNEFy5w@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi<br>
<br>
Reply to Manu Hedge:<br>
<br>
I have been using a windows platform computer. It is run on windows 7<br>
enterprise version.<br>
<br>
Reply to Dr. Axel Kohlmeyer:<br>
<br>
I faced no problem with mpich2 before. I am facing them now. I saw your<br>
documentation at QE website and followed the first command:<br>
m p i e x e c - l o c a l o n l y # p w . .<br>
<br>
I get the error: unknown option: -localonly<br>
<br>
Then I executed the second one:<br>
<br>
m p i e x e c - n p # p w . . .<br>
<br>
This time the process works, but the processes are serial, not parallel.<br>
<br>
I don't know where the problem is. My installed MPI version is:<br>
<br>
mpich2-1.4.1p1<br>
<br>
The same mpi version that I had used before.<br>
<br>
This is where currently things are.<br>
<br>
It would be really helpful to me if I could get some help in this issue.<br>
Thanks in advance<br>
<br>
--<br>
Kanak Datta<br>
Lecturer<br>
Department of Electrical and Electronic Engineering<br>
Bangladesh University of Engineering and Technology<br>
Dhaka-1205<br>
Website: <a href="https://sites.google.com/site/kanak0806085/home" rel="noreferrer" target="_blank">https://sites.google.com/site/<wbr>kanak0806085/home</a><br>
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Message: 2<br>
Date: Fri, 7 Oct 2016 00:54:18 +0800<br>
From: Rolly Ng <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:rollyng@gmail.com" target="_blank">rollyng@gmail.com</a>><br>
Subject: Re: [Pw_forum] Quantum ESPRESSO @ Exabyte.io<br>
To: PWSCF Forum <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:30a8ab70-a406-1c4c-dd84-13c56e7dd7e5@gmail.com" target="_blank">30a8ab70-a406-1c4c-dd84-13c5<wbr>6e7dd7e5@gmail.com</a>><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
Hi Timur,<br>
<br>
Very interesting. May I know the cost of using the facility?<br>
<br>
Best,<br>
<br>
Rolly<br>
<br>
<br>
On 10/06/2016 02:09 PM, Timur Bazhirov wrote:<br>
> Fellow Quantum ESPRESSO users,<br>
><br>
> Let me bring to your attention to <a href="http://exabyte.io" rel="noreferrer" target="_blank">exabyte.io</a> <<a href="http://exabyte.io" rel="noreferrer" target="_blank">http://exabyte.io</a>>: a<br>
> web-based materials simulations platform with full support for Quantum<br>
> ESPRESSO. A brief getting-started tutorial and more information is<br>
> available at:<br>
><br>
> <a href="https://docs.exabyte.io/getting-started/run-first-simulation/" rel="noreferrer" target="_blank">https://docs.exabyte.io/gettin<wbr>g-started/run-first-simulation<wbr>/</a><br>
><br>
> We provide a comprehensive and convenient way to prototype new<br>
> materials, run large-scale simulations and analyze the results. We<br>
> previously focused on enterprise researchers, and are now ready to<br>
> release the beta version to the public. You can apply to try it in<br>
> action at:<br>
><br>
> <a href="https://platform.exabyte.io/register" rel="noreferrer" target="_blank">https://platform.exabyte.io/re<wbr>gister</a><br>
><br>
> New registration requests mentioning "QE-forum" will get $10 credit<br>
> upon approval. Users may invite friends and colleagues to get an<br>
> additional $10 for each new accepted registration.<br>
><br>
> We look forward to your feedback.<br>
><br>
> Best,<br>
> Timur Bazhirov, Ph.D.<br>
> Founder/CEO | <a href="http://exabyte.io" rel="noreferrer" target="_blank">exabyte.io</a> <<a href="http://exabyte.io" rel="noreferrer" target="_blank">http://exabyte.io</a>><br>
> 1161 Mission street, suite 505<br>
> San Francisco, CA 94103<br>
> <a href="tel:%2B1.510.473.7770" value="+15104737770" target="_blank">+1.510.473.7770</a><br>
><br>
> ? combinatorial screening of III-V semiconductors:<br>
> <a href="https://docs.exabyte.io/tutorials/combinatorial-screening/" rel="noreferrer" target="_blank">https://docs.exabyte.io/tutori<wbr>als/combinatorial-screening/</a><br>
> ? 296 materials on 10,600 CPU in 38 hours: <a href="https://exabyte.io/#case-study" rel="noreferrer" target="_blank">https://exabyte.io/#case-study</a><br>
> ? Quantum ESPRESSO benchmarking on <a href="http://exabyte.io" rel="noreferrer" target="_blank">exabyte.io</a> <<a href="http://exabyte.io" rel="noreferrer" target="_blank">http://exabyte.io</a>>:<br>
> <a href="https://exabyte.io/#case-study" rel="noreferrer" target="_blank">https://exabyte.io/#case-study</a><br>
><br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br>
<br>
--<br>
PhD. Research Fellow,<br>
Dept. of Physics & Materials Science,<br>
City University of Hong Kong<br>
Tel: <a href="tel:%2B852%203442%204000" value="+85234424000" target="_blank">+852 3442 4000</a><br>
Fax: <a href="tel:%2B852%203442%200538" value="+85234420538" target="_blank">+852 3442 0538</a><br>
<br>
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------------------------------<br>
<br>
Message: 3<br>
Date: Thu, 6 Oct 2016 14:01:12 -0400<br>
From: Kanak Datta <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:kanakeee08@gmail.com" target="_blank">kanakeee08@gmail.com</a>><br>
Subject: [Pw_forum] (no subject)<br>
To: <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID:<br>
<<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:CAPGf_QG0bGJEpmryFae8xG7XehBGxDiHATeA--1JJtxphA9EnA@mail.gmail.com" target="_blank">CAPGf_QG0bGJEpmryFae8xG7XehB<wbr>GxDiHATeA--1JJtxphA9EnA@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear researchers<br>
<br>
Can Quantum Espresso 3.0 can be run with mpi distribution provided by<br>
microsoft i.e. MSMPI? In that case, will the command be the same?<br>
<br>
Best<br>
Kanak<br>
<br>
--<br>
Kanak Datta<br>
Lecturer<br>
Department of Electrical and Electronic Engineering<br>
Bangladesh University of Engineering and Technology<br>
Dhaka-1205<br>
Website: <a href="https://sites.google.com/site/kanak0806085/home" rel="noreferrer" target="_blank">https://sites.google.com/site/<wbr>kanak0806085/home</a><br>
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------------------------------<br>
<br>
Message: 4<br>
Date: Thu, 6 Oct 2016 20:08:33 +0200<br>
From: stefano de gironcoli <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>><br>
Subject: Re: [Pw_forum] (no subject)<br>
To: <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Message-ID: <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:1566cb21-4040-65c5-f32e-426e418e4120@sissa.it" target="_blank">1566cb21-4040-65c5-f32e-426e<wbr>418e4120@sissa.it</a>><br>
Content-Type: text/plain; charset="windows-1252"<br>
<br>
don't really know anymore... Quantum ESPRESSO 6.0 has been just released.<br>
stefano<br>
<br>
On 06/10/2016 20:01, Kanak Datta wrote:<br>
> Dear researchers<br>
><br>
> Can Quantum Espresso 3.0 can be run with mpi distribution provided by<br>
> microsoft i.e. MSMPI? In that case, will the command be the same?<br>
><br>
> Best<br>
> Kanak<br>
><br>
> --<br>
> Kanak Datta<br>
> Lecturer<br>
> Department of Electrical and Electronic Engineering<br>
> Bangladesh University of Engineering and Technology<br>
> Dhaka-1205<br>
> Website: <a href="https://sites.google.com/site/kanak0806085/home" rel="noreferrer" target="_blank">https://sites.google.com/site/<wbr>kanak0806085/home</a><br>
><br>
><br>
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> Pw_forum mailing list<br>
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<br>
<br>
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<br>
Message: 5<br>
Date: Thu, 6 Oct 2016 14:24:08 -0400<br>
From: Axel Kohlmeyer <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a>><br>
Subject: Re: [Pw_forum] (no subject)<br>
To: PWSCF Forum <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:CADTmJ6H8KZWynYq651uY0jsKs0XX0BvYPh-%2BegzyCB3nE5oW0w@mail.gmail.com" target="_blank">CADTmJ6H8KZWynYq651uY0jsKs0X<wbr>X0BvYPh-+egzyCB3nE5oW0w@mail.g<wbr>mail.com</a>><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
On Thu, Oct 6, 2016 at 2:08 PM, stefano de gironcoli <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>> wrote:<br>
> don't really know anymore... Quantum ESPRESSO 6.0 has been just released.<br>
<br>
MS-MPI only supports MS Visual C++, which has no fortran support.<br>
<br>
axel<br>
<br>
> stefano<br>
><br>
><br>
> On 06/10/2016 20:01, Kanak Datta wrote:<br>
><br>
> Dear researchers<br>
><br>
> Can Quantum Espresso 3.0 can be run with mpi distribution provided by<br>
> microsoft i.e. MSMPI? In that case, will the command be the same?<br>
><br>
> Best<br>
> Kanak<br>
><br>
> --<br>
> Kanak Datta<br>
> Lecturer<br>
> Department of Electrical and Electronic Engineering<br>
> Bangladesh University of Engineering and Technology<br>
> Dhaka-1205<br>
> Website: <a href="https://sites.google.com/site/kanak0806085/home" rel="noreferrer" target="_blank">https://sites.google.com/site/<wbr>kanak0806085/home</a><br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br>
><br>
><br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br>
<br>
<br>
<br>
--<br>
Dr. Axel Kohlmeyer <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:akohlmey@gmail.com" target="_blank">akohlmey@gmail.com</a> <a href="http://goo.gl/1wk0" rel="noreferrer" target="_blank">http://goo.gl/1wk0</a><br>
College of Science & Technology, Temple University, Philadelphia PA, USA<br>
International Centre for Theoretical Physics, Trieste. Italy.<br>
<br>
<br>
------------------------------<br>
<br>
Message: 6<br>
Date: Thu, 6 Oct 2016 12:55:40 -0700<br>
From: Suza W <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:suza.rri@gmail.com" target="_blank">suza.rri@gmail.com</a>><br>
Subject: Re: [Pw_forum] Quantum ESPRESSO @ Exabyte.io<br>
To: PWSCF Forum <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:CALN9FpQ78nost6S0pUee1hXNy8T8oKFyj%2BErJAU0fOmG4zytCQ@mail.gmail.com" target="_blank">CALN9FpQ78nost6S0pUee1hXNy8T<wbr>8oKFyj+ErJAU0fOmG4zytCQ@mail.g<wbr>mail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Very good news! thanks a lot Timur.<br>
<br>
Science must be enjoyed by all and should not be limited only within the<br>
rich and big groups, who have money, power and control to buy large<br>
supercomputers. The exabyte platform would presumably help talented but<br>
unfortunate small groups.<br>
<br>
Is there anyone in Quantum ESPRESSO who could sell or rent his/her DFPT+U<br>
code? Is anyone aware of any DFPT+U version like the student version of<br>
Matlab or something? I know, VASP has DFPT+U option for the zone-center<br>
point, but it is super-expensive economically.<br>
<br>
Sincerely,<br>
Suza<br>
<br>
School of Physics and Electronic Sciences<br>
Changsha University of Science and Technology,<br>
Changsha, People?s Republic of China<br>
<br>
<br>
On Wed, Oct 5, 2016 at 11:09 PM, Timur Bazhirov <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:timur@exabyte.io" target="_blank">timur@exabyte.io</a>> wrote:<br>
<br>
> Fellow Quantum ESPRESSO users,<br>
><br>
> Let me bring to your attention to <a href="http://exabyte.io" rel="noreferrer" target="_blank">exabyte.io</a>: a web-based materials<br>
> simulations platform with full support for Quantum ESPRESSO. A brief<br>
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> approval. Users may invite friends and colleagues to get an additional $10<br>
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> Founder/CEO | <a href="http://exabyte.io" rel="noreferrer" target="_blank">exabyte.io</a><br>
> 1161 Mission street, suite 505<br>
> San Francisco, CA 94103<br>
> <a href="tel:%2B1.510.473.7770" value="+15104737770" target="_blank">+1.510.473.7770</a><br>
><br>
> ? combinatorial screening of III-V semiconductors:<br>
> <a href="https://docs.exabyte.io/tutorials/combinatorial-screening/" rel="noreferrer" target="_blank">https://docs.exabyte.io/tutori<wbr>als/combinatorial-screening/</a><br>
> ? 296 materials on 10,600 CPU in 38 hours: <a href="https://exabyte.io/#case-study" rel="noreferrer" target="_blank">https://exabyte.io/#case-study</a><br>
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<br>
Message: 7<br>
Date: Fri, 07 Oct 2016 11:25:37 +0800 (CST)<br>
From: "quantum" <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:quantum@mail.ncyu.edu.tw" target="_blank">quantum@mail.ncyu.edu.tw</a>><br>
Subject: [Pw_forum] Simulation ends at forces greater than<br>
forc_conv_thr<br>
To: "pw_forum" <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:1475810732.8196.quantum@mail.ncyu.edu.tw" target="_blank">1475810732.8196.quantum@<wbr>mail.ncyu.edu.tw</a>><br>
Content-Type: text/plain; charset=utf-8<br>
<br>
<br>
Dear QE Friends:<br>
<br>
I am trying to optimize a crystal by allowing the atomic positions of hydrogens to relax. All other atoms of the crystal are held fixed. The QE input file is listed by the end of this message.<br>
<br>
QE starts with the self-consistent calculation using the initial guess of atomic positions. After the first scf cycle, QE prints out a new set of atomic positions, and ends without a new scf cycle with the new set of atomic positions. (Please see the QE output attached below.)<br>
<br>
The EQ output suggests that the forces acting on all hydrogen atoms are greater than "forc_conv_thr = 1.0D-4."<br>
<br>
Why does the simulation end with only one scf cycle?<br>
<br>
Thank you in advance.<br>
<br>
<br>
**** QE output file (partial) starts here ******************<br>
<br>
! total energy = -1426.31830754 Ry<br>
Harris-Foulkes estimate = -1426.31830738 Ry<br>
estimated scf accuracy < 0.00000009 Ry<br>
<br>
The total energy is the sum of the following terms:<br>
<br>
one-electron contribution = -615.01611222 Ry<br>
hartree contribution = 407.92628821 Ry<br>
xc contribution = -287.90966771 Ry<br>
ewald contribution = -702.94572199 Ry<br>
Dispersion Correction = -0.28187072 Ry<br>
one-center paw contrib. = -228.09122311 Ry<br>
<br>
convergence has been achieved in 9 iterations<br>
<br>
Forces acting on atoms (Ry/au):<br>
<br>
atom 1 type 1 force = 0.00000104 -0.00894702 -0.00000051<br>
atom 2 type 1 force = -0.00000045 -0.00894443 -0.00000014<br>
........<br>
atom 33 type 4 force = -0.01684128 -0.06271162 0.16881369<br>
atom 34 type 4 force = -0.01684137 -0.06271191 0.16881443<br>
atom 35 type 4 force = -0.01684128 0.06271162 0.16881368<br>
atom 36 type 4 force = -0.01684137 0.06271191 0.16881444<br>
atom 37 type 4 force = 0.01684128 -0.06271162 -0.16881368<br>
atom 38 type 4 force = 0.01684137 -0.06271191 -0.16881444<br>
atom 39 type 4 force = 0.01684128 0.06271162 -0.16881369<br>
atom 40 type 4 force = 0.01684137 0.06271191 -0.16881443<br>
atom 41 type 4 force = 0.05926419 0.21504962 -0.01148228<br>
atom 42 type 4 force = 0.05926450 0.21505075 -0.01148234<br>
atom 43 type 4 force = 0.05926419 -0.21504962 -0.01148228<br>
atom 44 type 4 force = 0.05926450 -0.21505072 -0.01148234<br>
atom 45 type 4 force = -0.05926419 0.21504962 0.01148228<br>
atom 46 type 4 force = -0.05926450 0.21505072 0.01148234<br>
atom 47 type 4 force = -0.05926419 -0.21504962 0.01148228<br>
atom 48 type 4 force = -0.05926450 -0.21505075 0.01148234<br>
<br>
...........<br>
<br>
Total force = 2.613470 Total SCF correction = 0.000031<br>
<br>
Total Dispersion Force = 0.007543<br>
<br>
...........<br>
<br>
BFGS Geometry Optimization<br>
<br>
number of scf cycles = 1<br>
number of bfgs steps = 0<br>
<br>
energy new = -1426.<a href="tel:3183075352" value="+13183075352" target="_blank">3183075352</a> Ry<br>
<br>
new trust radius = 0.5000000000 bohr<br>
new conv_thr = 0.0000001000 Ry<br>
<br>
<br>
**** QE input file starts here ******************************<wbr>*****<br>
&control<br>
title = 'Gypsum (CaSO4.2H20 Z=4)'<br>
prefix = 'gypsum-SSSP_acc_PBE-exp0.56G'<br>
outdir = '/work2/u2equa02/tempdir/gypsu<wbr>m-SSSP_acc_PBE-exp0.56G'<br>
pseudo_dir = '/home/u2equa02/quantumhome/ps<wbr>eudo'<br>
calculation = 'relax'<br>
restart_mode = 'from_scratch'<br>
disk_io = 'low'<br>
verbosity = 'high'<br>
tstress = .true.<br>
tprnfor = .true.<br>
nstep = 1<br>
etot_conv_thr = 1.0D-5<br>
forc_conv_thr = 1.0D-4<br>
iprint = 1<br>
/<br>
&system<br>
ibrav = 0<br>
ntyp = 4<br>
nat = 48<br>
ecutwfc = 100<br>
ecutrho = 800<br>
vdw_corr = 'grimme-d2'<br>
/<br>
&electrons<br>
electron_maxstep = 200<br>
conv_thr = 1.0D-7<br>
diago_thr_init = 1.0D-4<br>
startingpot = 'atomic'<br>
startingwfc = 'atomic+random'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.5<br>
mixing_ndim= 8<br>
diagonalization = 'david'<br>
/<br>
&ions<br>
ion_dynamics = 'bfgs'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ca 40.0780000000 Ca_pbe_v1.uspp.F.UPF<br>
S 32.0650000000 S_pbe_v1.2.uspp.F.UPF<br>
O 15.9994000000 O.pbe-n-kjpaw_psl.0.1.UPF<br>
H 1.0079000000 H.pbe-rrkjus_psl.0.1.UPF<br>
<br>
ATOMIC_POSITIONS crystal<br>
Ca 0.00000000000000 0.17110000000000 0.25000000000000 0 0 0<br>
Ca 0.50000000000000 0.67110000000000 0.25000000000000 0 0 0<br>
Ca 0.00000000000000 0.82890000000000 0.75000000000000 0 0 0<br>
Ca 0.50000000000000 0.32890000000000 0.75000000000000 0 0 0<br>
S 0.00000000000000 0.32880000000000 0.75000000000000 0 0 0<br>
S 0.50000000000000 0.82880000000000 0.75000000000000 0 0 0<br>
S 0.00000000000000 0.67120000000000 0.25000000000000 0 0 0<br>
S 0.50000000000000 0.17120000000000 0.25000000000000 0 0 0<br>
O 0.08200000000000 0.27600000000000 0.59100000000000 0 0 0<br>
O 0.58200000000000 0.77600000000000 0.59100000000000 0 0 0<br>
O 0.08200000000000 0.72400000000000 0.09100000000000 0 0 0<br>
O 0.58200000000000 0.22400000000000 0.09100000000000 0 0 0<br>
O 0.91800000000000 0.27600000000000 0.90900000000000 0 0 0<br>
O 0.41800000000000 0.77600000000000 0.90900000000000 0 0 0<br>
O 0.91800000000000 0.72400000000000 0.40900000000000 0 0 0<br>
O 0.41800000000000 0.22400000000000 0.40900000000000 0 0 0<br>
O 0.20300000000000 0.38700000000000 0.91700000000000 0 0 0<br>
O 0.70300000000000 0.88700000000000 0.91700000000000 0 0 0<br>
O 0.20300000000000 0.61300000000000 0.41700000000000 0 0 0<br>
O 0.70300000000000 0.11300000000000 0.41700000000000 0 0 0<br>
O 0.79700000000000 0.38700000000000 0.58300000000000 0 0 0<br>
O 0.29700000000000 0.88700000000000 0.58300000000000 0 0 0<br>
O 0.79700000000000 0.61300000000000 0.08300000000000 0 0 0<br>
O 0.29700000000000 0.11300000000000 0.08300000000000 0 0 0<br>
O 0.78700000000000 0.06900000000000 0.91800000000000 0 0 0<br>
O 0.28700000000000 0.56900000000000 0.91800000000000 0 0 0<br>
O 0.78700000000000 0.93100000000000 0.41800000000000 0 0 0<br>
O 0.28700000000000 0.43100000000000 0.41800000000000 0 0 0<br>
O 0.21300000000000 0.06900000000000 0.58200000000000 0 0 0<br>
O 0.71300000000000 0.56900000000000 0.58200000000000 0 0 0<br>
O 0.21300000000000 0.93100000000000 0.08200000000000 0 0 0<br>
O 0.71300000000000 0.43100000000000 0.08200000000000 0 0 0<br>
H 0.74200000000000 0.08700000000000 0.76600000000000 1 1 1<br>
H 0.24200000000000 0.58700000000000 0.76600000000000 1 1 1<br>
H 0.74200000000000 0.91300000000000 0.26600000000000 1 1 1<br>
H 0.24200000000000 0.41300000000000 0.26600000000000 1 1 1<br>
H 0.25800000000000 0.08700000000000 0.73400000000000 1 1 1<br>
H 0.75800000000000 0.58700000000000 0.73400000000000 1 1 1<br>
H 0.25800000000000 0.91300000000000 0.23400000000000 1 1 1<br>
H 0.75800000000000 0.41300000000000 0.23400000000000 1 1 1<br>
H 0.75600000000000 0.02000000000000 0.92300000000000 1 1 1<br>
H 0.25600000000000 0.52000000000000 0.92300000000000 1 1 1<br>
H 0.75600000000000 0.98000000000000 0.42300000000000 1 1 1<br>
H 0.25600000000000 0.48000000000000 0.42300000000000 1 1 1<br>
H 0.24400000000000 0.02000000000000 0.57700000000000 1 1 1<br>
H 0.74400000000000 0.52000000000000 0.57700000000000 1 1 1<br>
H 0.24400000000000 0.98000000000000 0.07700000000000 1 1 1<br>
H 0.74400000000000 0.48000000000000 0.07700000000000 1 1 1<br>
<br>
K_POINTS automatic<br>
12 6 18 0 0 0<br>
<br>
CELL_PARAMETERS bohr<br>
11.83535471815098 0.00000000000000 0.00000000000000<br>
0.00000000000000 28.65391722678003 0.00000000000000<br>
-4.39283675093634 0.00000000000000 9.75628273508813<br>
<br>
<br>
<br>
<br>
<br>
Tsung-Lung Li, Ph. D.<br>
Professor<br>
Department of Applied Physics<br>
National Chia-Yi University<br>
300 Hsueh-Fu Road, Chiayi 60004, Taiwan<br>
Phone: 886-5-2717904. FAX: 886-5-2717909.<br>
<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:E-mail%3Aquantum@mail.ncyu.edu.tw" target="_blank">E-mail:quantum@mail.ncyu.edu.<wbr>tw</a><br>
URL:<a href="http://web.ncyu.edu.tw/~quantum" rel="noreferrer" target="_blank">http://web.ncyu.edu.tw/~qu<wbr>antum</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 8<br>
Date: Fri, 7 Oct 2016 11:00:57 +0530<br>
From: Krishnaiah Kallamadi <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:krishnsustain@gmail.com" target="_blank">krishnsustain@gmail.com</a>><br>
Subject: [Pw_forum] Help in cif file atomic positions<br>
To: PWSCF Forum <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID:<br>
<<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:CAKfmqB6xdyOX3Z-N-wKovF4CV29QcyfHAsrrvR98EZfrauOBvw@mail.gmail.com" target="_blank">CAKfmqB6xdyOX3Z-N-wKovF4CV29<wbr>QcyfHAsrrvR98EZfrauOBvw@mail.<wbr>gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear friends,<br>
<br>
In a *cif* file attached below, two different atoms have same atomic<br>
positions with occupancy of 0.5. Due to this i am not able to generate *<a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
<<a href="http://scf.in" rel="noreferrer" target="_blank">http://scf.in</a>>* file from cif2cell program. Please help me.<br>
<br>
N1 N 1.0000 1.0000 0.21657(2) 0.36(10) Uani 0.5 6 d S T P C 2<br>
<br>
C1 C 1.0000 1.0000 0.21657(2) 0.36(10) Uani 0.5 6 d DS T P A 1<br>
<br>
<br>
--<br>
Thanks and Regards,<br>
<br>
K.Krishna<br>
PhD Student, MSE-Department<br>
IIT Kanpur<br>
India<br>
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<br>
------------------------------<br>
<br>
Message: 9<br>
Date: Fri, 7 Oct 2016 09:03:29 +0300<br>
From: Andrius Merkys <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:andrius.merkys@gmail.com" target="_blank">andrius.merkys@gmail.com</a>><br>
Subject: Re: [Pw_forum] Help in cif file atomic positions<br>
To: PWSCF Forum <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:f4c4b94a-3f47-0746-2c50-5c48b539e77e@gmail.com" target="_blank">f4c4b94a-3f47-0746-2c50-5c48<wbr>b539e77e@gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Krishna,<br>
<br>
<br>
On 07/10/16 08:30, Krishnaiah Kallamadi wrote:<br>
> In a *cif* file attached below, two different atoms have same atomic<br>
> positions with occupancy of 0.5. Due to this i am not able to generate<br>
> *<a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a> <<a href="http://scf.in" rel="noreferrer" target="_blank">http://scf.in</a>>* file from cif2cell program. Please help me.<br>
<br>
you have to account for a joint 0.5N+0.5C site at this position. I am<br>
not sure if/how such thing is possible at QE input, but AFAIK, people<br>
are dealing with such models.<br>
<br>
HTH,<br>
Andrius<br>
<br>
--<br>
Andrius Merkys<br>
PhD student at Vilnius University Institute of Biotechnology, Saul?tekio al. 7<br>
LT-10223 Vilnius, Lithuania<br>
<br>
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<br>
------------------------------<br>
<br>
Message: 10<br>
Date: Fri, 7 Oct 2016 09:34:48 +0200<br>
From: Giovanni Cantele <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><wbr>><br>
Subject: Re: [Pw_forum] Simulation ends at forces greater than<br>
forc_conv_thr<br>
To: PWSCF Forum <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
Message-ID: <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:33B7A576-28E9-4311-ADAD-5BBC72796E37@spin.cnr.it" target="_blank">33B7A576-28E9-4311-ADAD-5BBC<wbr>72796E37@spin.cnr.it</a>><br>
Content-Type: text/plain; charset="us-ascii"<br>
<br>
from: <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6452736" rel="noreferrer" target="_blank">http://www.quantum-espresso.or<wbr>g/wp-content/uploads/Doc/INPUT<wbr>_PW.html#idm6452736</a> <<a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idm6452736" rel="noreferrer" target="_blank">http://www.quantum-espresso.o<wbr>rg/wp-content/uploads/Doc/INPU<wbr>T_PW.html#idm6452736</a>><br>
<br>
nstep -> number of molecular-dynamics or structural optimization steps<br>
performed in this run<br>
<br>
So if you set nstep=1 just one optimisation step is carried out.<br>
<br>
Giovanni<br>
<br>
<br>
<br>
> On 7 Oct 2016, at 05:25, quantum <<span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:quantum@mail.ncyu.edu.tw" target="_blank">quantum@mail.ncyu.edu.tw</a>> wrote:<br>
><br>
><br>
> Dear QE Friends:<br>
><br>
> I am trying to optimize a crystal by allowing the atomic positions of hydrogens to relax. All other atoms of the crystal are held fixed. The QE input file is listed by the end of this message.<br>
><br>
> QE starts with the self-consistent calculation using the initial guess of atomic positions. After the first scf cycle, QE prints out a new set of atomic positions, and ends without a new scf cycle with the new set of atomic positions. (Please see the QE output attached below.)<br>
><br>
> The EQ output suggests that the forces acting on all hydrogen atoms are greater than "forc_conv_thr = 1.0D-4."<br>
><br>
> Why does the simulation end with only one scf cycle?<br>
><br>
> Thank you in advance.<br>
><br>
><br>
> **** QE output file (partial) starts here ******************<br>
><br>
> ! total energy = -1426.31830754 Ry<br>
> Harris-Foulkes estimate = -1426.31830738 Ry<br>
> estimated scf accuracy < 0.00000009 Ry<br>
><br>
> The total energy is the sum of the following terms:<br>
><br>
> one-electron contribution = -615.01611222 Ry<br>
> hartree contribution = 407.92628821 Ry<br>
> xc contribution = -287.90966771 Ry<br>
> ewald contribution = -702.94572199 Ry<br>
> Dispersion Correction = -0.28187072 Ry<br>
> one-center paw contrib. = -228.09122311 Ry<br>
><br>
> convergence has been achieved in 9 iterations<br>
><br>
> Forces acting on atoms (Ry/au):<br>
><br>
> atom 1 type 1 force = 0.00000104 -0.00894702 -0.00000051<br>
> atom 2 type 1 force = -0.00000045 -0.00894443 -0.00000014<br>
> ........<br>
> atom 33 type 4 force = -0.01684128 -0.06271162 0.16881369<br>
> atom 34 type 4 force = -0.01684137 -0.06271191 0.16881443<br>
> atom 35 type 4 force = -0.01684128 0.06271162 0.16881368<br>
> atom 36 type 4 force = -0.01684137 0.06271191 0.16881444<br>
> atom 37 type 4 force = 0.01684128 -0.06271162 -0.16881368<br>
> atom 38 type 4 force = 0.01684137 -0.06271191 -0.16881444<br>
> atom 39 type 4 force = 0.01684128 0.06271162 -0.16881369<br>
> atom 40 type 4 force = 0.01684137 0.06271191 -0.16881443<br>
> atom 41 type 4 force = 0.05926419 0.21504962 -0.01148228<br>
> atom 42 type 4 force = 0.05926450 0.21505075 -0.01148234<br>
> atom 43 type 4 force = 0.05926419 -0.21504962 -0.01148228<br>
> atom 44 type 4 force = 0.05926450 -0.21505072 -0.01148234<br>
> atom 45 type 4 force = -0.05926419 0.21504962 0.01148228<br>
> atom 46 type 4 force = -0.05926450 0.21505072 0.01148234<br>
> atom 47 type 4 force = -0.05926419 -0.21504962 0.01148228<br>
> atom 48 type 4 force = -0.05926450 -0.21505075 0.01148234<br>
><br>
> ...........<br>
><br>
> Total force = 2.613470 Total SCF correction = 0.000031<br>
><br>
> Total Dispersion Force = 0.007543<br>
><br>
> ...........<br>
><br>
> BFGS Geometry Optimization<br>
><br>
> number of scf cycles = 1<br>
> number of bfgs steps = 0<br>
><br>
> energy new = -1426.<a href="tel:3183075352" value="+13183075352" target="_blank">3183075352</a> Ry<br>
><br>
> new trust radius = 0.5000000000 bohr<br>
> new conv_thr = 0.0000001000 Ry<br>
><br>
><br>
> **** QE input file starts here ******************************<wbr>*****<br>
> &control<br>
> title = 'Gypsum (CaSO4.2H20 Z=4)'<br>
> prefix = 'gypsum-SSSP_acc_PBE-exp0.56G'<br>
> outdir = '/work2/u2equa02/tempdir/gypsu<wbr>m-SSSP_acc_PBE-exp0.56G'<br>
> pseudo_dir = '/home/u2equa02/quantumhome/ps<wbr>eudo'<br>
> calculation = 'relax'<br>
> restart_mode = 'from_scratch'<br>
> disk_io = 'low'<br>
> verbosity = 'high'<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> nstep = 1<br>
> etot_conv_thr = 1.0D-5<br>
> forc_conv_thr = 1.0D-4<br>
> iprint = 1<br>
> /<br>
> &system<br>
> ibrav = 0<br>
> ntyp = 4<br>
> nat = 48<br>
> ecutwfc = 100<br>
> ecutrho = 800<br>
> vdw_corr = 'grimme-d2'<br>
> /<br>
> &electrons<br>
> electron_maxstep = 200<br>
> conv_thr = 1.0D-7<br>
> diago_thr_init = 1.0D-4<br>
> startingpot = 'atomic'<br>
> startingwfc = 'atomic+random'<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.5<br>
> mixing_ndim= 8<br>
> diagonalization = 'david'<br>
> /<br>
> &ions<br>
> ion_dynamics = 'bfgs'<br>
> /<br>
><br>
> ATOMIC_SPECIES<br>
> Ca 40.0780000000 Ca_pbe_v1.uspp.F.UPF<br>
> S 32.0650000000 S_pbe_v1.2.uspp.F.UPF<br>
> O 15.9994000000 O.pbe-n-kjpaw_psl.0.1.UPF<br>
> H 1.0079000000 H.pbe-rrkjus_psl.0.1.UPF<br>
><br>
> ATOMIC_POSITIONS crystal<br>
> Ca 0.00000000000000 0.17110000000000 0.25000000000000 0 0 0<br>
> Ca 0.50000000000000 0.67110000000000 0.25000000000000 0 0 0<br>
> Ca 0.00000000000000 0.82890000000000 0.75000000000000 0 0 0<br>
> Ca 0.50000000000000 0.32890000000000 0.75000000000000 0 0 0<br>
> S 0.00000000000000 0.32880000000000 0.75000000000000 0 0 0<br>
> S 0.50000000000000 0.82880000000000 0.75000000000000 0 0 0<br>
> S 0.00000000000000 0.67120000000000 0.25000000000000 0 0 0<br>
> S 0.50000000000000 0.17120000000000 0.25000000000000 0 0 0<br>
> O 0.08200000000000 0.27600000000000 0.59100000000000 0 0 0<br>
> O 0.58200000000000 0.77600000000000 0.59100000000000 0 0 0<br>
> O 0.08200000000000 0.72400000000000 0.09100000000000 0 0 0<br>
> O 0.58200000000000 0.22400000000000 0.09100000000000 0 0 0<br>
> O 0.91800000000000 0.27600000000000 0.90900000000000 0 0 0<br>
> O 0.41800000000000 0.77600000000000 0.90900000000000 0 0 0<br>
> O 0.91800000000000 0.72400000000000 0.40900000000000 0 0 0<br>
> O 0.41800000000000 0.22400000000000 0.40900000000000 0 0 0<br>
> O 0.20300000000000 0.38700000000000 0.91700000000000 0 0 0<br>
> O 0.70300000000000 0.88700000000000 0.91700000000000 0 0 0<br>
> O 0.20300000000000 0.61300000000000 0.41700000000000 0 0 0<br>
> O 0.70300000000000 0.11300000000000 0.41700000000000 0 0 0<br>
> O 0.79700000000000 0.38700000000000 0.58300000000000 0 0 0<br>
> O 0.29700000000000 0.88700000000000 0.58300000000000 0 0 0<br>
> O 0.79700000000000 0.61300000000000 0.08300000000000 0 0 0<br>
> O 0.29700000000000 0.11300000000000 0.08300000000000 0 0 0<br>
> O 0.78700000000000 0.06900000000000 0.91800000000000 0 0 0<br>
> O 0.28700000000000 0.56900000000000 0.91800000000000 0 0 0<br>
> O 0.78700000000000 0.93100000000000 0.41800000000000 0 0 0<br>
> O 0.28700000000000 0.43100000000000 0.41800000000000 0 0 0<br>
> O 0.21300000000000 0.06900000000000 0.58200000000000 0 0 0<br>
> O 0.71300000000000 0.56900000000000 0.58200000000000 0 0 0<br>
> O 0.21300000000000 0.93100000000000 0.08200000000000 0 0 0<br>
> O 0.71300000000000 0.43100000000000 0.08200000000000 0 0 0<br>
> H 0.74200000000000 0.08700000000000 0.76600000000000 1 1 1<br>
> H 0.24200000000000 0.58700000000000 0.76600000000000 1 1 1<br>
> H 0.74200000000000 0.91300000000000 0.26600000000000 1 1 1<br>
> H 0.24200000000000 0.41300000000000 0.26600000000000 1 1 1<br>
> H 0.25800000000000 0.08700000000000 0.73400000000000 1 1 1<br>
> H 0.75800000000000 0.58700000000000 0.73400000000000 1 1 1<br>
> H 0.25800000000000 0.91300000000000 0.23400000000000 1 1 1<br>
> H 0.75800000000000 0.41300000000000 0.23400000000000 1 1 1<br>
> H 0.75600000000000 0.02000000000000 0.92300000000000 1 1 1<br>
> H 0.25600000000000 0.52000000000000 0.92300000000000 1 1 1<br>
> H 0.75600000000000 0.98000000000000 0.42300000000000 1 1 1<br>
> H 0.25600000000000 0.48000000000000 0.42300000000000 1 1 1<br>
> H 0.24400000000000 0.02000000000000 0.57700000000000 1 1 1<br>
> H 0.74400000000000 0.52000000000000 0.57700000000000 1 1 1<br>
> H 0.24400000000000 0.98000000000000 0.07700000000000 1 1 1<br>
> H 0.74400000000000 0.48000000000000 0.07700000000000 1 1 1<br>
><br>
> K_POINTS automatic<br>
> 12 6 18 0 0 0<br>
><br>
> CELL_PARAMETERS bohr<br>
> 11.83535471815098 0.00000000000000 0.00000000000000<br>
> 0.00000000000000 28.65391722678003 0.00000000000000<br>
> -4.39283675093634 0.00000000000000 9.75628273508813<br>
><br>
><br>
><br>
><br>
><br>
> Tsung-Lung Li, Ph. D.<br>
> Professor<br>
> Department of Applied Physics<br>
> National Chia-Yi University<br>
> 300 Hsueh-Fu Road, Chiayi 60004, Taiwan<br>
> Phone: 886-5-2717904. FAX: 886-5-2717909.<br>
> <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:E-mail%3Aquantum@mail.ncyu.edu.tw" target="_blank">E-mail:quantum@mail.ncyu.edu.<wbr>tw</a><br>
> URL:<a href="http://web.ncyu.edu.tw/~quantum" rel="noreferrer" target="_blank">http://web.ncyu.edu.tw/~qu<wbr>antum</a><br>
><br>
> ______________________________<wbr>_________________<br>
> Pw_forum mailing list<br>
> <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listi<wbr>nfo/pw_forum</a><br>
><br>
<br>
--<br>
<br>
Giovanni Cantele, PhD<br>
CNR-SPIN<br>
c/o Dipartimento di Fisica<br>
Universita' di Napoli "Federico II"<br>
Complesso Universitario M. S. Angelo - Ed. 6<br>
Via Cintia, I-80126, Napoli, Italy<br>
e-mail: <span> </span><span class="gmail-yw-mailto-icon gmail-yw-open-sf"> </span><a href="mailto:giovanni.cantele@spin.cnr.it" target="_blank">giovanni.cantele@spin.cnr.it</a><br>
Phone: <a href="tel:%2B39%20081%20676910" value="+39081676910" target="_blank">+39 081 676910</a><br>
Skype contact: giocan74<br>
<br>
ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" rel="noreferrer" target="_blank">http://www.researcherid.com/ri<wbr>d/A-1951-2009</a><br>
Web page: <a href="http://people.na.infn.it/~cantele" rel="noreferrer" target="_blank">http://people.na.infn.it/~cant<wbr>ele</a><br>
<br>
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</blockquote></div><br></div><img src="https://t.yesware.com/t/a8443d0696e7b2ff2819e298a71c14a39f7795ad/7b3ed8fed82fb6f26defad1ccd1b359c/spacer.gif" style="border: 0px; width: 0px; height: 0px; overflow: hidden;" width="0" height="0"><img src="http://t.yesware.com/t/a8443d0696e7b2ff2819e298a71c14a39f7795ad/7b3ed8fed82fb6f26defad1ccd1b359c/spacer.gif" style="border: 0px; width: 0px; height: 0px; overflow: hidden;" width="0" height="0"><font face="yw-a8443d0696e7b2ff2819e298a71c14a39f7795ad-7b3ed8fed82fb6f26defad1ccd1b359c--to" style="display:none"></font></div>