On 21/08/17 14:46, Yogesh Kumar wrote: > Dear Sir, > I am trying to do position optimization for BaMgF4 on 24 cores. I > have performed scf calculation successfully using quantum espresso v > 5.1.1. I am getting the following error after I run the code. Input file > is given in the last. Please help me running this correctly.
Dear Yogesh, some of your atoms are very close to each other (less than 0.3 bohr, 0.16 A), this may violate the PAW assumption that the core regions of different ions do not touch each other. This could cause the error you are seeing. Quite clearly the input positions you have given are not correct. You can use the small utility dist.x to get a list of the atom-atom distances (printed to a file called dist.out). kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
