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

Maliheh Nazari maliheh.nazari at ua.pt
Wed Aug 27 13:44:56 CEST 2025 

Yes, I tried. But interestingly, the error repeated :


(base) malinazari at DEM-NB1056:~/q-e-7.4.1/qe-7.4.1$ cat output.out

     Program PWSCF v.7.4.1 starts on 27Aug2025 at 12:27:40

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Serial version
     15019 MiB available memory on the printing compute node when the environment starts

     Reading input from test_minimal.in

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

     stopping ...
STOP 1
(base) malinazari at DEM-NB1056:~/q-e-7.4.1/qe-7.4.1$ cat -A test_minimal.in
&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$


________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Vahid Askarpour <vh261281 at dal.ca>
Sent: Wednesday, August 27, 2025 11:52:00 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Help with Error in Quantum ESPRESSO 7.4.1

As others tried to point out, the issue is with wrong placement of “/“. Try this:

&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

Cheers,
Vahid

On Aug 27, 2025, at 7:46 AM, Maliheh Nazari <maliheh.nazari at ua.pt> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.




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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr<mailto:lorenzo.paulatto at cnrs.fr>>
Sent: Wednesday, August 27, 2025 9:00:57 AM
To: users at lists.quantum-espresso.org<mailto: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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--
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/
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_______________________________________________________________________________
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<http://www.max-centre.eu/>)
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