[QE-users] Error while running quantum espresso in Macos

[Monika Srivastava]

 Dear Team 

I am running the first example of h2 and it gives error in macos . Please suggest what to do

This is my input file
&control
    calculation =  'relax'
    prefix = 'h2'
    pseudo_dir = '/Users/damianlabmac1/Documents/Monika/SSSP_1.3.0_PBE_efficiency'
 /

 &system
    ibrav = 1, celldm(1) = 25,
    nat = 2, ntyp = 1,
    ecutwfc = 30.0
 /

 &electrons
    conv_thr = 1e-8
 /

 &ions
    ion_dynamics = 'bfgs'
 /

 ATOMIC_SPECIES
 H 1.00784 H.pbe-rrkjus_psl.1.0.0.UPF

 ATOMIC_POSITIONS (angstrom)
 H 0.00 0.00 0.00
 H 1.00 0.00 0.00

 K_POINTS (automatic)
 1 1 1 0 0 0

My CRASh file 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    task #        0
    from set_dft_from_name : error #        1
    : unrecognized dft
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    task #        2
    from set_dft_from_name : error #        1
    : unrecognized dft
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

My output file\

    Program PWSCF v.7.4.1 starts on  9Jun2025 at 11:18: 7 

    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

    Parallel version (MPI), running on    4 processors

    MPI processes distributed on    1 nodes
    0 MiB available memory on the printing compute node when the environment starts

    Waiting for input...
    Reading input from standard input

    Current dimensions of program PWSCF are:
    Max number of different atomic species (ntypx) = 10
    Max number of k-points (npk) =  40000
    Max angular momentum in pseudopotentials (lmaxx) =  4

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
    Error in routine set_dft_from_name (1):
    : unrecognized dft
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

    stopping …


  
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