Re: [Pw_forum] How to create Vacuum

Dear Otani, I have used a proper supercell with lattice constant near to the experimental value. Is the method only for charged surfaces? Also, when I applied pbc with esm, I got good results. The problem is only with bc1 boundary condition. Thank you Rajesh On Mon, Jul 24, 2017 at 9:11 AM, 大谷実

Re: [Pw_forum] How to create Vacuum

Hi Rajesh, I could not find a problem from your email. But the most probable error is the position of atoms. You need to carefully prepare the input file for the spacial arrangement of the unit cell and atoms. Please look at the original paper (Fig.1 in PRB 73, 115407 (2006)). As you can see,

[Pw_forum] How to create Vacuum

Dear Users I am new to qe. I would like to study a 2D material, graphene, and want to introduce vacuum in the direction perpendicular to nanosheet plane. Is esm with bc1 boundary conditions is right? I tried with this option but energy of the sheet is coming out to be positive which is not

[Pw_forum] Relax or vc-relax

Dear users Which option is better for geometry optimisation: relax or vc-relax. Please suggest I am new to quantum espresso. Thank you Rajesh ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Alternative to Xcrysden

Dear Matic I did installed libtcl8.5.dll but now I am getting error libGL error: Windows-DRI extension not available X Error of failed request: BadWindow (invalid Window parameter) Major opcode of failed request: 3 ResourceID in failed request: 0x Serial number of failed

Re: [Pw_forum] Alternative to Xcrysden

Dear Rajesh, Here is a easy tutorial on youtube using putty in windows and x-windows ( https://www.youtube.com/watch?v=NNuXpk10zXE) for your reference. I think it can help you set up the environment of x-windows (as well as xcrysden) in your windows 8.1. Bests FANG 2017-07-23 17:36 GMT+08:00

[Pw_forum] Nose-Hoover thermostat in MD in pw.x

Dear QE users and developers I run MD simulations using pw.x and the Andersen thermostat. I want to use the Nose-Hoover thermostat but noticed it only exists in cp.w. Is there a way to incorporate a Nose-Hoover thermostat in pw.x? Thank you very much Uri Argman Ben-Gurion University Israel

Re: [Pw_forum] Alternative to Xcrysden

Dear Fang, Thank you for your response. Can you give some details how to access it on my windows pc from cluster. On Sun, Jul 23, 2017 at 2:57 PM, Yue-Wen Fang wrote: > Actually you don't need install Cygwin, its package is so large and I can > guarantee 99% of its

Re: [Pw_forum] Alternative to Xcrysden

Actually you don't need install Cygwin, its package is so large and I can guarantee 99% of its functionality won't be used in all of our life. Alternatively, you just need install Xcrysden in the account of superconducting center or cluster, and then install a X-windows in your windows 8.1 (please

[Pw_forum] about Vanderbilt uspp

Dear all, I downloaded the uspp-736.tar.gz, and got runatom.x through compiling in *SOURCE*. However, I found only few elements were included in the directory *WORK*, for example, the pseudopotential generation files for manganese (Mn) was not found. Do I need prepare the generation files by

Re: [Pw_forum] Alternative to Xcrysden

The issue is in the tcl version you should install tcl8.5 but apt-cyg installs 8.6 ( that was my mistake sorry). I solved this by going to the original cygwin installation executable, running it and then searching for tcl string. It should be listed as installed, if you click a few times version

Re: [Pw_forum] Alternative to Xcrysden

Dear Matic I also tried the same procedure on other pc but I am getting error libtcl8.5.dll not found. Installling how can I install libtcl8.5. I have installed tcl-tk8.5 package but no libtcl8.5 file is there in cygwin directory, instead there is libtcl8.6. Where I can find libtcl8.5.dll? On