Re: [Pw_forum] How to use pp.x and xcrysden to plot 3d charge density

Thank you very much! I was able to generate plots. Dan On Tue, Feb 6, 2018 at 4:06 AM, Matic Poberznik wrote: > Dear Dan, > > > > >nfile = 1 , > >weight(1) = 1.0, > > / > > - > > > See the output_format keyword from

[Pw_forum] relaxing a vacancy in diamond

Hi, I am trying to relax a vacancy in a cubic 512 atom unit cell of diamond. It has been seen that the T_d symmetry around the vacancy is lowered to D_{2d}. But my system does not show this because all the atoms (first 4 neighbors) around the vacancy are at identical distances from the vacancy

Re: [Pw_forum] Unit cell for TMDs

Dear Gautam, here is a link: http://lmgtfy.com/?q=crystal+structure+TMDs or if you don't have access to Google you can also use: http://lmgtfy.com/?s=b=Crystal+structure+TMDs Regards Thomas Zitat von Gautam Gaddemane : > Hello All, > I am new to Quantum Espresso and

Re: [Pw_forum] LDA+U and noncolin lspinorb : hub file not written?

Oh well. Please try the following patch: diff --git a/PW/src/new_ns.f90 b/PW/src/new_ns.f90 index e6bd283b7..53552c1e3 100644 --- a/PW/src/new_ns.f90 +++ b/PW/src/new_ns.f90 @@ -333,10 +333,10 @@ SUBROUTINE new_ns_nc(ns) DO ik = 1, nks npw = ngk (ik) - IF (nks > 1) & + IF (nks >

Re: [Pw_forum] How to use pp.x and xcrysden to plot 3d charge density

Dear Dan, >   >                        nfile = 1 , >                    weight(1) = 1.0, >  / > - > See the output_format keyword from the namelist: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html#idm115 what you are looking for is: output_format = 3 or output_format =

[Pw_forum] Unit cell for TMDs

Hello All, I am new to Quantum Espresso and in general to DFT and I want to calculate band structures for monolayers 2H-TMDs ( MoS2, MoSe2,WS2,WSe2 áńd MoTe2). Can anyone tell me where I can find the lattice constants and atomic positions ? I know that I can create the unit cell for monolayers