[Pw_forum] Plot the dielectric function and polarization charge under solvent model

Hi all, I've installed the continuum solvent (SCCS) package for QE-6.1. I'm wondering how to plot the 2D/3D dielectric function and polarization charge in a similar way shown in the Figure 2 and Figure 4 in the reference: O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102

[Pw_forum] Phonon axsf does not move in XCrysden

Dear all, I'm using QE-5.2.0 to do the phonon calculation to test some small gas molecules, such as O2, CH4 etc. I got a "dynmat.axsf" for O2 with 6 modes shown below. However, when I type "xcrysden --axsf dynmat.axsf" to visualize the vibrational mode, I can't see any movement when I click

Re: [Pw_forum] Solvent model did not switch on

Thank you for your email! I did forget to add it. But after I added it, the calculation was still unable to switch on the environment function. The executable line in my script is like this: mpirun -n 16 $BIN_DIR/pw.x --environ < LiCoO2.relax.in > LiCoO2.relax.out I also tried other ways

[Pw_forum] The rotating vector in vc-relax

Hi all, I'm doing lattice constant optimization for monoclinic unit cell (ibrav) of CuO. During the calculation I found that the "a vector" doesn't seem to be fixed like (a, 0, 0) along x-axis direction. It rotates a little along y-axis. Here is one example of the CELL_PARAMETER in the

[Pw_forum] About gipaw USPP for Xspectra

Hi all, I'm going to use ultrasoft pseudopotential (USPP) to calculate the x-spectra of hematite (Fe2O3). But according to the examples in the package, it seems that only gipaw PP can be used to generate the Fe.wfc by upf2plotcore.sh. I went through all the Fe USPP on QE website. There is

[Pw_forum] About Xspectra using USPP

Hi all, I'm learning how to use QE to plot K-edge X-ray spectra for hematite (Fe2O3). I'm looking at the examples of NiO using norm-conserved pseudopotential (NCPP) and SiO2 using ultrasoft pseudopotential (USPP). As transition metal oxides, Fe2O3 is similar with NiO xspectra calculation that

Re: [Pw_forum] Problem in average.x

] Sent: Wednesday, September 23, 2015 2:45 AM To: PWSCF Forum Subject: Re: [Pw_forum] Problem in average.x Try to relaunch it on just one processor, usually it is very fast and it does not require parallelization. Giovanni On 23 Sep 2015, at 00:06, Huang, Xu <xu-hu...@uiowa.edu<mailto

[Pw_forum] Problem in average.x

Dear all, I'm using QE to plot the layer-averaged potential for hematite (Fe2O3) surface slabs. I did scf (pw.x) first, then got the potential (pp.x), and finally tried to make layer-averaged potential (average.x) along surface normal. The first 2 steps were successful and finished in ~10

[Pw_forum] Problem in plotting potential using pp.x

Dear all, I'm using quantum espresso to plot the potential for hematite (Fe2O3) surface. I tried the 5.1, 5.1.1 and 5.2.0 version of qe. Only the 5.2.0 version can produce the final .xsf (as the fileout) result for me to plot the output file of potential (as filepp(1)). I used exactly the