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<p>This works for me:</p>
<p>
<span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">&control
calculation = 'scf' /</span><span
style="color:#000000;background-color:#ffffff;">
</span><br>
<span style="color:#000000;background-color:#ffffff;">&system
ibrav = 1 celldm(1) = 1.0 nat = 1 ntyp = 1 ecutwfc = 20.0 /</span><span
style="color:#000000;background-color:#ffffff;">
</span><br>
<span style="color:#000000;background-color:#ffffff;">&electrons
/</span><span style="color:#000000;background-color:#ffffff;">
</span><br>
<span style="color:#000000;background-color:#ffffff;">ATOMIC_SPECIES</span><span
style="color:#000000;background-color:#ffffff;">
</span><br>
<span style="color:#000000;background-color:#ffffff;">H 1.00
H.pbe-rrkjus_psl.1.0.0.UPF </span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">ATOMIC_POSITIONS
crystal</span><span
style="color:#000000;background-color:#ffffff;">
</span><br>
<span style="color:#000000;background-color:#ffffff;">H 0.0 0.0
0.0 </span><span
style="color:#000000;background-color:#ffffff;"> </span><br>
<span style="color:#000000;background-color:#ffffff;">K_POINTS
automatic</span><span
style="color:#000000;background-color:#ffffff;">
</span><br>
<span style="color:#000000;background-color:#ffffff;">1 1 1 0 0
0 </span><br>
</span>
</p>
<p><br>
</p>
<p>Newlines are important and have to be in Unix format (what
happens if you do "cat -v inputfile.name" on the computer where
you run the calculation?)<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 27/08/2025 12:46, Maliheh Nazari
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:7e0da55ae2624c04bf399cf8c7034466@ua.pt">
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<div>Hello,</div>
<div><br>
</div>
<div>Thank you for your response! I apologize for not providing
enough details earlier. I’m attaching the full input file
(`test_minimal.in`) that is causing the error. The latest
error message I’m receiving is:</div>
<div><br>
</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine card_atomic_species (2):</div>
<div> two occurrences</div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div><br>
</div>
<div>stopping ...</div>
<div>STOP 1</div>
<div><br>
</div>
<div>I’ve checked, and there seems to be only one ATOMIC_SPECIES
section in my file, but the error persists. Below is the
complete content of my input file:</div>
<div>
<p dir="auto" style="white-space-collapse: preserve;">&control calculation = 'scf' /</p>
<p dir="auto" style="white-space-collapse: preserve;">&system ibrav = 1 celldm(1) = 1.0 nat = 1 ntyp = 1 ecutwfc = 20.0 /</p>
<p dir="auto" style="white-space-collapse: preserve;">&electrons /</p>
<p dir="auto" style="white-space-collapse: preserve;">ATOMIC_SPECIES H 1.00 H.pbe-rrkjus_psl.1.0.0.UPF /</p>
<p dir="auto" style="white-space-collapse: preserve;">ATOMIC_POSITIONS crystal H 0.0 0.0 0.0 /</p>
<p dir="auto" style="white-space-collapse: preserve;">K_POINTS automatic 1 1 1 0 0 0 /</p>
<div><br>
</div>
<div>I’m using Quantum ESPRESSO version 7.4.1, and the
pseudopotential file (`H.pbe-rrkjus_psl.1.0.0.UPF`) is
located in the same directory. I’ve been manually editing
the file and haven’t used copy-paste, but the error keeps
occurring. Could you please help me identify what might be
causing this "two occurrences" issue? Any guidance would be
greatly appreciated!</div>
<div><br>
</div>
<div>Thank you,</div>
<div>Maliheh Nazari</div>
<br>
</div>
<br>
</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>From:</b> users
<a class="moz-txt-link-rfc2396E" href="mailto:users-bounces@lists.quantum-espresso.org"><users-bounces@lists.quantum-espresso.org></a> on behalf of
Lorenzo Paulatto <a class="moz-txt-link-rfc2396E" href="mailto:lorenzo.paulatto@cnrs.fr"><lorenzo.paulatto@cnrs.fr></a><br>
<b>Sent:</b> Wednesday, August 27, 2025 9:00:57 AM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> Re: [QE-users] Help with Error in Quantum
ESPRESSO 7.4.1</font>
<div> </div>
</div>
<div>
<p>Please provide the exact input that is causing the error if
we want us to fix, the snippets you are pasting do not provide
enough information.</p>
<p><br>
</p>
<p>kind regards<br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 26/08/2025 16:24, Maliheh Nazari
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:51ab1c3f586c4924b952e105df88e76c@ua.pt">
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Yes it is. I checked many times. </div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font
face="Calibri, sans-serif" color="#000000"
style="font-size:11pt"><b>From:</b> Paolo Giannozzi
<a class="moz-txt-link-rfc2396E"
href="mailto:paolo.giannozzi@uniud.it"
moz-do-not-send="true"><paolo.giannozzi@uniud.it></a><br>
<b>Sent:</b> Tuesday, August 26, 2025 3:23:15 PM<br>
<b>To:</b> Maliheh Nazari; Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Help with Error in
Quantum ESPRESSO 7.4.1</font>
<div> </div>
</div>
</div>
<font size="2"><span style="font-size:10pt;">
<div class="PlainText">A backslash (/) must be ONLY at the
end of a namelist.<br>
<br>
On 8/26/25 16:20, Maliheh Nazari wrote:<br>
> Hello,<br>
> <br>
> Thanks for the help with &electrons. I fixed
it, but now I get <br>
> "card_atomic_species (2): two occurrences" even
though my file has only <br>
> one ATOMIC_SPECIES. I’m checking for hidden issues.
Any suggestions?<br>
> <br>
> Best regards,<br>
> Maliheh Nazari<br>
> <br>
>
------------------------------------------------------------------------<br>
> *From:* Paolo Giannozzi <a
class="moz-txt-link-rfc2396E"
href="mailto:paolo.giannozzi@uniud.it"
moz-do-not-send="true">
<paolo.giannozzi@uniud.it></a><br>
> *Sent:* Tuesday, August 26, 2025 1:41:09 PM<br>
> *To:* Quantum ESPRESSO users Forum; Maliheh Nazari<br>
> *Subject:* Re: [QE-users] Help with Error in
Quantum ESPRESSO 7.4.1<br>
> On 8/26/25 14:16, Maliheh Nazari wrote:<br>
>> <br>
>> I am encountering the error "Error in routine
read_namelists (1): bad <br>
>> line in namelist &electrons: /" while using
a simple input file in <br>
>> Quantum ESPRESSO 7.4.1.<br>
> <br>
> there is no &electrons namelist in your input.
You need one, even if empty<br>
> <br>
> -- <br>
> Paolo Giannozzi, Dip. Scienze Matematiche
Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 208, 33100 Udine
Italy, +39-0432-558216<br>
> <br>
<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e
Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine Italy,
+39-0432-558216<br>
<br>
</div>
</span></font><br>
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<pre wrap="" class="moz-quote-pre">_______________________________________________________________________________
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--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (<a
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</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext" moz-do-not-send="true">http://www.impmc.upmc.fr/~paulatto/</a>
-
<a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext" moz-do-not-send="true">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05</small></div>
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<pre wrap="" class="moz-quote-pre">_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare.
--------------------------------------------------------------------------------
Quantum ESPRESSO is supported by MaX (<a class="moz-txt-link-abbreviated" href="http://www.max-centre.eu">www.max-centre.eu</a>)
users mailing list <a class="moz-txt-link-abbreviated" href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>
<a class="moz-txt-link-freetext" href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a></pre>
</blockquote>
<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN <br>
phone: +33 (0)1 442 79822 / telegram: lpaulatto<br>
<a href="http://www.impmc.upmc.fr/~paulatto/"
class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
- <a href="https://anharmonic.github.io/"
class="moz-txt-link-freetext">https://anharmonic.github.io/</a><br>
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05<small></small></small></div>
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