Dear users, while optimizing Hubbard_U, i encountered this error
Error in routine read_namelists (1): bad line in namelist &control: "/" (error could be in the previous line) .... from hp code. The scf calculation went on fine with no error. But the hp calculation showed this error. I searched the archive for a similar error for hp code but found none. I will be grateful if someone can help me out of this. My input files are scf &CONTROL calculation = 'scf' restart_mode = 'from_scratch' outdir = './cabout/' prefix = 'CaB' pseudo_dir = '/home/tatsue/work_station/pseudo/' verbosity = 'high' / &SYSTEM ecutwfc = 50 ecutrho = 600 ibrav = 0 nat = 20 nosym = .false. ntyp = 4 nspin = 2 starting_magnetization(1) = 0.5 starting_magnetization(2) = -0.5 degauss = 1.4699723600d-02 occupations = 'smearing' smearing = 'mv' / &ELECTRONS conv_thr = 4.0000000000d-09 mixing_beta = 4.0000000000d-01 / &IONS ion_dynamics = 'bfgs' / &CELL cell_dynamics = 'bfgs' / ATOMIC_SPECIES Au1 196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF Au2 196.966569 Au.pbe-n-rrkjus_psl.1.0.0.UPF Br 79.904 Br.pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9054519 Cs.pbe-spn-rrkjus_psl.1.0.0.UPF CELL_PARAMETERS (angstrom) 7.942614625 0.000000000 0.000000000 0.000000000 7.942614625 0.000000000 0.000000000 0.000000000 11.783998251 ATOMIC_POSITIONS (crystal) Au1 0.0000000000 0.0000000000 0.0000000000 Au1 0.5000000000 0.5000000000 0.0000000000 Au2 0.5000000000 0.5000000000 0.5000000000 Au2 0.0000000000 0.0000000000 0.5000000000 Cs 0.5000000000 0.0000000000 0.2500000076 Cs 0.0000000000 0.5000000000 0.2500000076 Cs 0.0000000000 0.5000000000 0.7499999924 Cs 0.5000000000 0.0000000000 0.7499999924 Br 0.0000000000 0.0000000000 0.2922779589 Br 0.7770764597 0.2229235403 0.0000000000 Br 0.5000000000 0.5000000000 0.2077220147 Br 0.7229234374 0.7229234374 0.5000000000 Br 0.2229235403 0.7770764597 0.0000000000 Br 0.7770764597 0.7770764597 -0.0000000000 Br 0.5000000000 0.5000000000 0.7922779853 Br 0.2770765626 0.7229234374 0.5000000000 Br 0.0000000000 0.0000000000 0.7077220411 Br 0.2229235403 0.2229235403 -0.0000000000 Br 0.7229234374 0.2770765626 0.5000000000 Br 0.2770765626 0.2770765626 0.5000000000 K_POINTS automatic 2 2 1 0 0 0 HUBBARD {ortho-atomic} U Au1-5d 0.0001 U Au2-5d 0.0001 And hp.x &INPUTHP prefix = 'CaB' outdir = './cabout/' nq1 = 2, nq2 = 2, nq3 = 1, conv_thr_chi = 1.0d-6 / Thanks in anticipation. Tersoo Atsue Ph.D candidate, Department of Physics, University of Ibadan.
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