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<div><div dir="ltr">Dear Team <br></div><div dir="ltr"><br></div><div dir="ltr">I am running the first example of h2 and it gives error in macos . Please suggest what to do<br></div><div dir="ltr"><br></div><div dir="ltr">This is my input file<br></div><div dir="ltr">&control<br></div><div dir="ltr"> calculation = 'relax'<br></div><div dir="ltr"> prefix = 'h2'<br></div><div dir="ltr"> pseudo_dir = '/Users/damianlabmac1/Documents/Monika/SSSP_1.3.0_PBE_efficiency'<br></div><div dir="ltr"> /<br></div><div dir="ltr"><br></div><div dir="ltr"> &system<br></div><div dir="ltr"> ibrav = 1, celldm(1) = 25,<br></div><div dir="ltr"> nat = 2, ntyp = 1,<br></div><div dir="ltr"> ecutwfc = 30.0<br></div><div dir="ltr"> /<br></div><div dir="ltr"><br></div><div dir="ltr"> &electrons<br></div><div dir="ltr"> conv_thr = 1e-8<br></div><div dir="ltr"> /<br></div><div dir="ltr"><br></div><div dir="ltr"> &ions<br></div><div dir="ltr"> ion_dynamics = 'bfgs'<br></div><div dir="ltr"> /<br></div><div dir="ltr"><br></div><div dir="ltr"> ATOMIC_SPECIES<br></div><div dir="ltr"> H 1.00784 H.pbe-rrkjus_psl.1.0.0.UPF<br></div><div dir="ltr"><br></div><div dir="ltr"> ATOMIC_POSITIONS (angstrom)<br></div><div dir="ltr"> H 0.00 0.00 0.00<br></div><div dir="ltr"> H 1.00 0.00 0.00<br></div><div dir="ltr"><br></div><div dir="ltr"> K_POINTS (automatic)<br></div><div dir="ltr"> 1 1 1 0 0 0<br></div><div dir="ltr"><br></div><div dir="ltr">My CRASh file <br></div><div dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr"> task # 0<br></div><div dir="ltr"> from set_dft_from_name : error # 1<br></div><div dir="ltr"> : unrecognized dft<br></div><div dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr"> task # 2<br></div><div dir="ltr"> from set_dft_from_name : error # 1<br></div><div dir="ltr"> : unrecognized dft<br></div><div dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr"><br></div><div dir="ltr">My output file\<br></div><div dir="ltr"><br></div><div dir="ltr"> Program PWSCF v.7.4.1 starts on 9Jun2025 at 11:18: 7 <br></div><div dir="ltr"><br></div><div dir="ltr"> This program is part of the open-source Quantum ESPRESSO suite<br></div><div dir="ltr"> for quantum simulation of materials; please cite<br></div><div dir="ltr"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br></div><div dir="ltr"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br></div><div dir="ltr"> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);<br></div><div dir="ltr"> URL http://www.quantum-espresso.org", <br></div><div dir="ltr"> in publications or presentations arising from this work. More details at<br></div><div dir="ltr"> <a href="http://www.quantum-espresso.org/quote" rel="nofollow" target="_blank">http://www.quantum-espresso.org/quote</a><br></div><div dir="ltr"><br></div><div dir="ltr"> Parallel version (MPI), running on 4 processors<br></div><div dir="ltr"><br></div><div dir="ltr"> MPI processes distributed on 1 nodes<br></div><div dir="ltr"> 0 MiB available memory on the printing compute node when the environment starts<br></div><div dir="ltr"><br></div><div dir="ltr"> Waiting for input...<br></div><div dir="ltr"> Reading input from standard input<br></div><div dir="ltr"><br></div><div dir="ltr"> Current dimensions of program PWSCF are:<br></div><div dir="ltr"> Max number of different atomic species (ntypx) = 10<br></div><div dir="ltr"> Max number of k-points (npk) = 40000<br></div><div dir="ltr"> Max angular momentum in pseudopotentials (lmaxx) = 4<br></div><div dir="ltr"><br></div><div dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr"> Error in routine set_dft_from_name (1):<br></div><div dir="ltr"> : unrecognized dft<br></div><div dir="ltr"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div dir="ltr"><br></div><div dir="ltr"> stopping …<br></div><div dir="ltr"><br></div><div dir="ltr"><br></div></div>
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