Hi I want to perform a GIPAW calculation to determine the nucleus-independent chemical shift (NICS) at points in space near a molecule. Can anyone point me to where the code picks up the nuclear positions for the GIPAW calculation so that I can modify it to use separately defined coordinates?
Thanks, John Griffin ============================= Dr John Griffin Senior Lecturer in Materials Chemistry Lancaster University Lancaster LA1 4YB UK [email protected] _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
