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

[Lorenzo Paulatto]

This works for me:

&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


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?)


On 27/08/2025 12:46, Maliheh Nazari wrote:
> 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>
>> *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>
>> > *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
>>
>>
>> _______________________________________________________________________________
>> 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 (www.max-centre.eu)
>> users mailing listusers at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> -- 
> Dr. Lorenzo Paulatto
> IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
> phone: +33 (0)1 442 79822 / telegram: lpaulatto
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
>
> _______________________________________________________________________________
> 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 (www.max-centre.eu)
> users mailing listusers at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-- 
Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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