Dear All QE Users I am trying to get band strucutre for Si crystal. i have edited the example input file and used free lattce option (ibrav= 0 instead of ibrav= 2) with no of atoms is 8 instead of 2. while scf runs and gives sucessful result without any error. but when programme enters into band calculation it shows the following error
*Program PWSCF v.5.1.1 starts on 7Jun2015 at 20:18:34 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 <http://www.quantum-espresso.org>", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote <http://www.quantum-espresso.org/quote> Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine find_bz_type (1): Wrong ibrav %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...* With this email i have enclosed the script file i have used. How to reslove this problem? Thank you *---------------------------------------------* *Muthu V * *Madurai Kamaraj University Madurai Tamil NaduIndia---------------------------------------------*
si
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