While using pw.x to do scf calculations on a graphene sheet on gpu version of qe I encountered following error. Error in routine card_atomic_positions (2): ATOMIC_SPECIES must be present before
Any suggestions? input file >>>>>>>>>> &CONTROL calculation = "scf" max_seconds = 8.64000e+04 outdir = "./" prefix = "espresso" pseudo_dir = "./" title = "garaphene_monolayer(SCF)" wf_collect = .TRUE. wfcdir = "./" / &SYSTEM a = 2.71920e+01 b = 1.99258e+01 c = 1.00000e+01 degauss = 1.00000e-02 ecutrho = 2.25000e+02 ecutwfc = 2.50000e+01 ibrav = 8 nat = 50 ntyp = 1 occupations = "smearing" smearing = "gaussian" / &ELECTRONS conv_thr = 1.00000e-06 electron_maxstep = 200 mixing_beta = 7.00000e-01 startingpot = "atomic" startingwfc = "atomic+random" / K_POINTS {gamma} ATOMIC_SPECIES C 12.01070 C.pbe-rrkjus.UPF ATOMIC_POSITIONS {angstrom} C 9.912000 6.417979 5.000000 C 12.368010 4.999999 5.000000 C 8.684000 8.544939 5.000000 C 11.140010 7.126959 5.000000 C 7.456000 10.671899 5.000000 C 9.912010 9.253919 5.000000 C 6.228000 12.798849 5.000000 C 8.684010 11.380869 5.000000 C 5.000000 14.925809 5.000000 C 7.456010 13.507829 5.000000 C 12.368000 6.417979 5.000000 C 14.824010 4.999999 5.000000 C 11.140000 8.544939 5.000000 C 13.596010 7.126959 5.000000 C 9.912000 10.671899 5.000000 C 12.368010 9.253919 5.000000 C 8.684000 12.798849 5.000000 C 11.140010 11.380869 5.000000 C 7.456000 14.925809 5.000000 C 9.912010 13.507829 5.000000 C 14.824000 6.417979 5.000000 C 17.280010 4.999999 5.000000 C 13.596000 8.544939 5.000000 C 16.052010 7.126959 5.000000 C 12.368000 10.671899 5.000000 C 14.824010 9.253919 5.000000 C 11.140000 12.798849 5.000000 C 13.596010 11.380869 5.000000 C 9.912000 14.925809 5.000000 C 12.368010 13.507829 5.000000 C 17.280000 6.417979 5.000000 C 19.736010 4.999999 5.000000 C 16.052000 8.544939 5.000000 C 18.508010 7.126959 5.000000 C 14.824000 10.671899 5.000000 C 17.280010 9.253919 5.000000 C 13.596000 12.798849 5.000000 C 16.052010 11.380869 5.000000 C 12.368000 14.925809 5.000000 C 14.824010 13.507829 5.000000 C 19.736000 6.417979 5.000000 C 22.192010 4.999999 5.000000 C 18.508000 8.544939 5.000000 C 20.964010 7.126959 5.000000 C 17.280000 10.671899 5.000000 C 19.736010 9.253919 5.000000 C 16.052000 12.798849 5.000000 C 18.508010 11.380869 5.000000 C 14.824000 14.925809 5.000000 C 17.280010 13.507829 5.000000 output file >>>>>>>>>> Program PWSCF v.6.5 starts on 25Jul2020 at 15:25:59 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 Serial multi-threaded version, running on 32 processor cores Waiting for input... Reading input from standard input Warning: card ^M ignored Warning: card ^M ignored Warning: card ATOMIC_SPECIES^M ignored Warning: card C 12.01070 C.PBE-RRKJUS.UPF^M ignored Warning: card ^M ignored %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine card_atomic_positions (2): ATOMIC_SPECIES must be present before %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Warning: ieee_inexact is signaling 1 Thanks in advance. Diship Srivastava JRF IIT(ISM) Dhanbad _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users