Hello QE users I have recently started working on quantum espresso. I have installed QE 6.2 and after installation I have tried to do structure optimization of bukl Ni crystal and I have got the following error
Program PWSCF v.6.2 (svn rev. 13949:13950) starts on 16Nov2017 at 16:20:50 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 Waiting for input... Reading input from standard input 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 Atomic positions and unit cell read from directory: /home/punit/Documents/7th_semester-june17-dec17/QE_examples/ni_fcc.save/ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pw_readschemafile (1): xml data file not found %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... Since I am new to this field, I am not able to figure out this problem. Any help regarding this error is highly appreciated. I have also attached my input file. With Regards Punit IIT Bombay
ni_fcc.pw.in
Description: Binary data
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