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Thank you, Pietro. This community is striving to make its best to help each other. For the sake of efficiency, let’s make a simple estimate of the time it take to fix errors such as this. Let’s say that it takes 10 minutes to spot a typo. If the typo is spotted
by the one who wrote the file, it is just 10 minutes. Let’s now assume that help from the community is requested before the typo is spotted. Let’s assume that the number of subscribers is 2000 and that, on the average, 1 subscriber every 100 is able and willing
to help. This means, about 20 people, for a total of 20x100=200 minutes, roughly 2.5 hours. What would be more convenient? Check for typos for oneself, or asking help to the community for each and every little difficulty one encounters? Not to mention that
very often (like in the present case), the question is answered by some lead developer who, by doing so, subtracts precious time to the development of new features or to fix real bugs. It took 10 minutes to me to write this reminder. Thanks to all. Stefano<br>
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<div>On 23 Mar 2023, at 10:48, Pietro Davide Delugas <pdelugas@sissa.it> wrote:</div>
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Hello</div>
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there are 2 typos &CONTOL instead of &CONTROL and la2F=.ture. instead of la2F=.true.,<span class="Apple-converted-space"> </span><br>
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fixed these, the input works with the latest version of QE 7.1 and with the very close next-to-come 7.2 <span class="Apple-converted-space"> </span><br>
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I hope this helps</div>
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kind regards<span class="Apple-converted-space"> </span><br>
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Pietro<span class="Apple-converted-space"> </span><br>
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<font face="Calibri, sans-serif" style="font-size: 11pt;"><b>Da:</b><span class="Apple-converted-space"> </span>users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> per conto di zhouchao via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br>
<b>Inviato:</b><span class="Apple-converted-space"> </span>giovedì 23 marzo 2023 08:51<br>
<b>A:</b><span class="Apple-converted-space"> </span>users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>><br>
<b>Oggetto:</b><span class="Apple-converted-space"> </span>[QE-users] Query regarding error in latest QE version 7.0</font>
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Dear QE expert,</div>
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I hope this email finds you well. I am writing to seek your assistance on an issue I encountered when using the latest version of Quantum Espresso (QE) v7.0. When I input the PW file for my simulation, the program encountered an error and crashed. Surprisingly,
when I tried to use the compiled version of QE v6.4, the same PW file was running smoothly without any issues.</div>
<div style="margin: 0px; color: rgb(36, 41, 47); font-family: "Microsoft YaHei"; font-size: 15px; background-color: rgb(234, 236, 240);">
I am confused about the cause of this error and wanted to know if there are any compatibility issues between the two versions of QE? Moreover, the crash file is nothing, which made it difficult for me to detect and diagnose the error.</div>
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I would appreciate it if you could share your insights and guide me on the right path to identify and solve this error. Please let me know if you require any further information from my side.</div>
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Thank you for your time and attention.</div>
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Best regards,</div>
<div style="margin: 0px; color: rgb(36, 41, 47); font-family: "Microsoft YaHei"; font-size: 15px; background-color: rgb(234, 236, 240);">
zhouchao</div>
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the input is as follow</div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">&CONTOL</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> calculation='scf', disk_io='low', prefix='MoB',</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> pseudo_dir='./', outdir='./tmp', verbosity='high'</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> tprnfor=.true., tstress=.true., forc_conv_thr=1.0d-5</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">/</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">&SYSTEM</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> ibrav= 0,</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> celldm(1) = 1.8897261328856432, ! a.u. to Angst</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> nat= 3, ntyp= 2,</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> occupations = 'smearing', smearing = 'gauss', degauss = 0.03</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> ecutwfc= 80, ecutrho = 400,</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> la2F=.ture.</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">/</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">&ELECTRONS</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> conv_thr = 1.0d-9</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> mixing_beta = 0.8d0</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> diagonalization = 'david'</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">/</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">ATOMIC_SPECIES</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> Mo 95.94 Mo.UPF</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> B 10.81 B.UPF</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">CELL_PARAMETERS (alat= 1.88972613)</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> 2.948407025 0.000000000 -0.000000000</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> -1.474203513 2.553395385 -0.000000000</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> 0.000000000 0.000000000 3.221035860</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">ATOMIC_POSITIONS (crystal)</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">Mo 0.000000000 -0.000000000 0.000000000</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">B 0.333333343 0.666666687 0.500000000</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">B 0.666666627 0.333333313 0.500000000</span></font></div>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;">K_POINTS {automatic}</span></font></div>
<p style="margin: 0px; background-color: rgb(234, 236, 240);"></p>
<div style="margin: 0px; background-color: rgb(234, 236, 240);"><font color="#24292f" face="Microsoft YaHei"><span style="font-size: 15px;"> 21 21 15 0 0 0</span></font></div>
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<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">The
Quantum ESPRESSO community stands by the Ukrainian</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">people
and expresses its concerns about the devastating</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">effects
that the Russian military offensive has on their</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">country
and on the free and peaceful scientific, cultural,</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">and
economic cooperation amongst peoples</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">_______________________________________________</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">Quantum
ESPRESSO is supported by MaX (</span><a href="http://www.max-centre.eu/" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;">www.max-centre.eu</a><span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">)</span><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<span style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; float: none; display: inline !important;">users
mailing list<span class="Apple-converted-space"> </span></span><a href="mailto:users@lists.quantum-espresso.org" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;">users@lists.quantum-espresso.org</a><br style="caret-color: rgb(0, 0, 0); font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none;">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" style="font-family: Helvetica; font-size: 14px; font-style: normal; font-variant-caps: normal; font-weight: 400; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
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<div><span style="font-size: 12px;">— </span></div>
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<div style="margin: 0px;"><font class="Apple-style-span"><span style="font-size: 12px;">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;">http://stefano.baroni.me</a><span style="font-size: 12px;"> </span></font></div>
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