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

[Giuseppe Mattioli]

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only namelists (starting with &something) must end with /

> ATOMIC_SPECIES
> H  1.00  H.pbe-rrkjus_psl.1.0.0.UPF
> / <-- this is wrong
> ATOMIC_POSITIONS crystal
> H  0.0  0.0  0.0
> / <-- this is wrong
> K_POINTS automatic
> 1 1 1 0 0 0
> / <-- this is wrong

HTH
Giuseppe

Quoting Maliheh Nazari <maliheh.nazari at ua.pt>:

> Hello,
>
> 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. My file is structured as follows:
> &control
> calculation = 'scf'
> /
> &system
> ibrav = 1
> celldm(1) = 1.0
> nat = 1
> ntyp = 1
> ecutwfc = 20.0
> /
> 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
> /
>
> Please help me resolve this issue. Thank you!



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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