Dear Muhammad, the error comes from the line input_dft = B3LYP , which should be changed to input_dft = "B3LYP" Besides this, the input also shows a number of other issues (no reasons for ecutrho > 4* ecutwfc with norm conserving pseudopotentials, are you sure you want to use gamma sampling ? etc...) In general, I woundn't start directly from a relax calculation, but rather from a scf one, where all the relevant parameters could be carefully tested (EXX calculations can be very expensive) take care Andrea
Dear usersI want to calculate the band gap of my material with B3LYP. However, my calculation fails to run and points out some error in the input file. Can anyone guide me whats wrong with my input file? I have NORCONS pseudopotentials from Q-Edownload page and the Q-E version I have been using is 5.0.2. he input file is &CONTROL title = 'abc' , calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/users/saqlain' , wfcdir = '/users/saqlain' , pseudo_dir = '/home/saqlain/psp' , prefix = 'pbe0' , / &SYSTEM ibrav = 0, celldm(1) = 1.8897265, nat = 5, ntyp = 3, ecutwfc = 40 , ecutrho = 300 , input_dft = B3LYP , ecutfock = 40 , / &ELECTRONS / &IONS / CELL_PARAMETERS cubic 6.382434987 0.000000000 0.000000000 0.000000000 6.382434987 0.000000000 0.000000000 0.000000000 6.382434987 ATOMIC_SPECIES Cs 132.90000 Cs.pbe-sp-hgh.UPF I 126.90000 I.pbe-hgh.UPF Pb 207.20000 Pb.pbe-hgh.UPF ATOMIC_POSITIONS crystal Cs 0.500000000 0.500000000 0.500000000 I 0.500000000 0.000000000 0.000000000 I 0.000000000 0.500000000 0.000000000 I 0.000000000 0.000000000 0.500000000 Pb 0.000000000 0.000000000 0.000000000 K_POINTS gamma and the output file is as under Program PWSCF v.5.0.2 (svn rev. 9656) starts on 22Jul2016 at 2: 6:19 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 1 processors 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) = 3 Waiting for input... Reading input from standard input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_namelists (5010): reading namelist system %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Any help will be highly appreciated. Best RegardsMuhammad Adnan Saqlain PhD. UFJF Brazil
-- Andrea Ferretti, PhD S3 Center, Istituto Nanoscienze, CNR via Campi 213/A, 41125, Modena, Italy Tel: +39 059 2055322; Skype: andrea_ferretti URL: http://www.nano.cnr.it
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
