Re: [Pw_forum] Xcrysden

sorry it didn't work On Wed, Nov 16, 2016 at 5:35 PM, Matic Poberznik wrote: > I'm sorry I made a slight error in the previous email, the path should > point to the xcrysden shell script (which is used to run xcrysden). > Simply add the directory where the ./xcrysden

[Pw_forum] on PHONON user guide

Dear developers: I found the following sentence in PHonon user guide (v. 6.0): "... The main code ph.x can be used whenever PWscf can be used, with the exceptions of: DFT+U, semiempirical VdW corrections, nonlocal vdW ..." However, I can find some routines for PHonon+vdW [vdW-DF (DF2) and rVV10]

[Pw_forum] SPIN

Dear experts, Is starting magnetization necessary to have a full spin-orbit coupling? What value should it take on? *--* *Regards,* *Ashkan Shekaari* *Plasma Physics Research Center* *Science and Research Branch* *I A U, 14778-93855 Tehran, Iran.* ___

[Pw_forum] charge density

Dear QE users, I am interested on charge density difference. But first I made a test and calculate the number of electrons of an atom (for example #e=7). In order to do that I use the pp.x and obtain two files xxx.charge and pp.out(XCrysDens format). From each file I obtain

Re: [Pw_forum] Xcrysden

I'm sorry I made a slight error in the previous email, the path should point to the xcrysden shell script (which is used to run xcrysden). Simply add the directory where the ./xcrysden command works to the $PATH variable and it should work. Best regards, Matic -- Matic Poberznik J. Stefan

Re: [Pw_forum] Isosufaces homo lumo

Use pp.x (see INPUT_PP.txt for detailed input variables description) with plot_num=7. Among the many, you should set: - kpoint, to select which k-point of the *LATEST* scf or ncsf run - kband, to select the eigenfunction of which band at the selected k-point you want to plot - lsign, if you

Re: [Pw_forum] Xcrysden

> Yes it is running by terminal using > ./xcrysden commond. n/listinfo/pw_forum I' assuming you have to be in the xcrysden binary directory for that to work; so if you have not done so already I suggest you add the path to xcrysden installation folder where you have to add xcrysden to the $PATH

Re: [Pw_forum] Xcrysden

Yes it is running by terminal using ./xcrysden commond. On Nov 16, 2016 3:39 PM, "Matic Poberznik" wrote: > Dear Uttam, > > > Hi > > I have installed espresso 6.0 on cygwin (windows8.1). PWGUI6.0 is > > working fine but not unable to launch xcrysden through pwgui.

[Pw_forum] Isosufaces homo lumo

Hi, I would plot isosurfaces homo lumo of a 3D structure. I produced an output with pw.x (nscf calculation) and I calculated the levels of energies for path of 32K points and for only gamma point. How I could fix it? Al ___ Pw_forum mailing list

[Pw_forum] spin-orbit matrix elements

Dear QE community, I am not sure whether my question is correct but: Is it possible to print out the terms of* < i | Hso | j > *, the matrix elements of spin-orbit Hamiltonian. I think the sum of diagonal values is what arises in the total energy as SOC but I am also interested in the

Re: [Pw_forum] Xcrysden

Dear Uttam, > Hi > I have installed espresso 6.0 on cygwin (windows8.1). PWGUI6.0 is > working fine but not unable to launch xcrysden through pwgui. This > option is inactive i.e. faded. > Kindly help Are you sure you have xcrysden installed and it works when you try to run it from the

[Pw_forum] lambda.x input

Dear QE developers, I have some confusions regarding the q-points input of lambda.x. And I found an old post, http://www.mail-archive.com/pw_forum@pwscf.org/msg20240.html, which addressed exactly the same issue. In short: 1. Why it is recommended to use the q-grid obtained from kpoints.x instead