Re: [Pw_forum] Phosphorene Bandstructure using spin-orbit Coupling

Dear Giovanni, I have followed the same method suggested by you. Still, there is no change. I got the same band pattern as earlier. Thanking You. Sushant > nbnd=20 corresponds exactly to twice the number of occupied bands in the > NSoC case, > because you have 4 P atoms times 5 electrons.

Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

It should work, although I think that it is simpler to do the same inside the code. Note that closing and re-opening files at each step implies a lot of I/O Paolo On Sat, Nov 5, 2016 at 3:37 PM, Majewski,Allen R wrote: > Understood, thanks. > > I thought about it more last

[Pw_forum] Help in cif file atomic positions

The best way to convert cif to pwinput is using a program called gdis. Google gdis and you will find simple instructions to clone an snv repository. Once you compile gdis, you simply run the command you@machine > gdis copy whatever.cif whatever.pwi This creates a starter input file called

Re: [Pw_forum] LSDA calculation with Hybrid functional

Hi all, just for clarification , what does projected density of states actually calculate, is it overlap between kohn-sham orbital with the orbital consier in pseudo potential or something else, can anybody please explain this in detail. Thanks in advance , Regards, Rita On Sun, Oct 30, 2016

Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

Understood, thanks. I thought about it more last night. What if I wrote a script to do this sequentially on-the-fly, by stepping md forward by 1, and stopping to run other jobs... for example (pseudocode) while True: do_md_calculation(Nstep=1, restart_mode="restart", prefix="my_prefix") do

Re: [Pw_forum] Si pseudopotential for Silicene

Dear Ari, You was rigth. I used ''crystal_b'' instead of "tpiba_b" and got correct band gap about 1.3 meV. Thanks a lot. 04.11.2016, 23:32, "Ari P Seitsonen" : > Dear Andrey, > >    You are using units 2pi/a ("tpiba_b"), at least in crystal coordinates > ("crystal_b") it

Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

I think that the option "pw2casino" allows to save wavefunctions at each step, in the format suitable for QMC code "casino". One might follow that example. Paolo On Sat, Nov 5, 2016 at 9:11 AM, Lorenzo Paulatto < lorenzo.paula...@impmc.upmc.fr> wrote: > Hello, > It is not already implemented,

Re: [Pw_forum] [Error in routine checkallsym (1)], during md run

You shouldn't use symmetry in MD simulations: set nosym=.true. Paolo On Sat, Nov 5, 2016 at 3:21 AM, Allen Majewski wrote: > Hi all, > > pw.x halted with this error during an md calculation, just after the > first set of new atomic positions was printed. > > Curiously, the

Re: [Pw_forum] Saving wfcs at intermediate MD steps (was: no subject)

Hello, It is not already implemented, it would take some coding and testing. It would also produce a huge amount of data. Keep in mind that pw.x does Born Oppenheimer MD, hence if you are only interested in the wavefunctions of some intermediate steps, you can compute those atomic configurations