Dear Willem I will describe the procedure I used :
I use this input file for pw.x (scf.in): &CONTROL calculation = 'scf', pseudo_dir = '.', title = ' 1 -1 2 2 -2 -1 2 -1 0 fcc SL' , wf_collect = .true., / &SYSTEM ibrav = 0, celldm(1) = 10.2631064800 , nat = 10 , ntyp = 2 , nbnd = 28 , ecutwfc = 30.000 , / &ELECTRONS diagonalization = 'david', / &IONS / &CELL / CELL_PARAMETERS {alat} 0.00000000 1.58113883 0.00000000 -1.58113883 0.00000000 0.00000000 -0.79056942 0.79056942 0.50000000 ATOMIC_SPECIES Si 28.085500 Si.UPF C 12.011000 C.UPF ATOMIC_POSITIONS {crystal} Si -0.00000000 -0.00000000 0.00000000 Si 0.40000000 0.80000000 0.00000000 Si 0.60000000 0.20000000 0.00000000 Si 0.20000000 0.40000000 0.00000000 Si 0.75000000 0.25000000 0.50000000 Si 0.35000000 0.45000000 0.50000000 Si 0.15000000 0.05000000 0.50000000 Si -0.05000000 -0.35000000 0.50000000 C 0.80000000 0.60000000 0.00000000 C 0.55000000 -0.15000000 0.50000000 K_POINTS {automatic} 4 4 4 1 1 1 then I have a file named "thermo_control" with the following: &INPUT_THERMO find_ibrav=.TRUE. what='scf', / I ran thermo_pw with the file for pw.x thermo_pw < scf.in the output is: Program THERMO_PW v.6.7MaX starts on 24Mar2021 at 10:38:42 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); 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 1 processors MPI processes distributed on 1 nodes Reading input from _temporary_1 Warning: card &CELL ignored Warning: card / ignored file C.UPF: wavefunction(s) 3d renormalized Point group of the at C_2h (2/m) ibrav=0, please use: ibrav= 13, celldm(1)= 10.2631064800, celldm(2)= 1.2247448649, celldm(3)= 2.2360679774, celldm(4)= 0.4082482797, ATOMIC COORDINATES (alat) Si 0.0000000000 0.0000000000 0.0000000000 Si 0.0000000190 -1.3416407864 0.4472135955 Si 0.0000000126 -0.8944271910 -0.4472135955 Si 0.0000000095 -0.6708203932 0.2236067977 Si 0.2500000237 -1.6770509830 -0.5590169943 Si 0.2500000206 -1.4534441853 0.1118033989 Si 0.2500000111 -0.7826237921 -0.1118033989 Si 0.2500000016 -0.1118033989 -0.3354101966 C 0.0000000221 -1.5652475842 -0.2236067977 C 0.2500000142 -1.0062305898 -0.7826237921 Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine find_space_group (1): point group orientation incorrect %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Best regards, Carlos Reis.
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