Re: [QE-users] Help

2020-09-29 Thread Rashid Rafeek V Valappil
This occurs as you are running the mpirun command from a directory different from the directory containing the input file. You can either: 1. Make sure you are in the same directory as the input file when you run the mpirun command. That is run `cd PATH` (where PATH is the directory containing the

Re: [QE-users] Schrödinger & Kohn: A Stack Exchange for the modeling of molecules and materials

2020-04-02 Thread Rashid Rafeek V Valappil
8 Robert Molt wrote: > Good evening, > > I have seen this advertisement on CCL as well. I do not understand what > the proposed "launch" is. I see the name of one of the greatest physicists > of all time and then Kohn; what is the site/group intending to do? > On 4/2/2

[QE-users] Schrödinger & Kohn: A Stack Exchange for the modeling of molecules and materials

2020-04-02 Thread Rashid Rafeek V Valappil
Dear All, On the 18th of April, the Stack Exchange network (which hosts StackOverflow, MathOverflow, and many other Q/A sites) is anticipated to launch a site called "Schrödinger & Kohn" in two stages. People who register now will be invited to participate in the first stage, during which the scop

[QE-users] CP simulation constant of motion increases on thermostatting of electrons

2019-11-10 Thread Rashid Rafeek V Valappil
Dear all, We are running NPT simulations on an 80 atom cell. The simulations have been set up with 'nose' thermostat for ions and the parrinello rahman 'pr' barostat. The simulations were running fine, but there was a slow increase in the fictitious kinetic energy 'ekincw' of the electrons. Theref