[QE-users] Help with Error in Quantum ESPRESSO 7.4.1

[Maliheh Nazari]

Hello,

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:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    Error in routine card_atomic_species (2):
     two occurrences
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

stopping ...
STOP 1

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:

&control calculation = 'scf' /

&system ibrav = 1 celldm(1) = 1.0 nat = 1 ntyp = 1 ecutwfc = 20.0 /

&electrons /

ATOMIC_SPECIES H 1.00 H.pbe-rrkjus_psl.1.0.0.UPF /

ATOMIC_POSITIONS crystal H 0.0 0.0 0.0 /

K_POINTS automatic 1 1 1 0 0 0 /

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!

Thank you,
Maliheh Nazari



________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
Sent: Wednesday, August 27, 2025 9:00:57 AM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] Help with Error in Quantum ESPRESSO 7.4.1


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.


kind regards



On 26/08/2025 16:24, Maliheh Nazari wrote:
Yes it is. I checked many times.
________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it><mailto:paolo.giannozzi at uniud.it>
Sent: Tuesday, August 26, 2025 3:23:15 PM
To: Maliheh Nazari; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Help with Error in Quantum ESPRESSO 7.4.1

A backslash (/) must be ONLY at the end of a namelist.

On 8/26/25 16:20, Maliheh Nazari wrote:
> Hello,
>
> Thanks for the help with &electrons. I fixed it, but now I get
> "card_atomic_species (2): two occurrences" even though my file has only
> one ATOMIC_SPECIES. I’m checking for hidden issues. Any suggestions?
>
> Best regards,
> Maliheh Nazari
>
> ------------------------------------------------------------------------
> *From:* Paolo Giannozzi <paolo.giannozzi at uniud.it><mailto:paolo.giannozzi at uniud.it>
> *Sent:* Tuesday, August 26, 2025 1:41:09 PM
> *To:* Quantum ESPRESSO users Forum; Maliheh Nazari
> *Subject:* Re: [QE-users] Help with Error in Quantum ESPRESSO 7.4.1
> On 8/26/25 14:16, Maliheh Nazari wrote:
>>
>> I am encountering the error "Error in routine read_namelists (1): bad
>> line in namelist &electrons: /" while using a simple input file in
>> Quantum ESPRESSO 7.4.1.
>
> there is no &electrons namelist in your input. You need one, even if empty
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
>

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216




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