[Wien] How to display DOS maps using X-server like Xmanager or other methods

Dear all, My w2web can not display electron map nor DOS maps, so I used X-server such as Xmanager to show the maps. Although Xmanager can show electron density map properly after the command of rhoplot, it can not display DOS maps using the command of dosplot. So could you please let me know

[Wien] interpretation of the DOS maps of ulexite

Dear Stefaan, How are you? back to home already? did you have a good conference at Beijing? We are stilll revising the manuscript of ulexite, I am not sure how to interpret the DOS maps for ulexite, it willl be great if you can give us a brief paragraph about the interpretation of DOS maps

[Wien] manuscript on ulexite and probertite

Dear Stefaan, I have tried to avoid disturbing you for a couples weeks, now I am desperate for your further instructions and helps, I hope you can forgive me and continue the little project about ulexite. Surely I have already taken the lesson. Attached please find the manuscript about NMR and

[Wien] please ignore my private email to Stefaan

Dear all, Please ignore my private email to Stefaan, sorry for the mistake, I feel very embassed by it. Bing -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120809/5ece7b61/attachment.htm

[Wien] [SPAM?] Re: case.insp to define band character for plotting

?? ???WIEN2kBp?px, py?pz 1??? 2?px, py?pzprojectedPAS?local rotation matrix?global coordinate system 3???case.inq? ??? ?? -- ???: guohuaihong hhguo at imr.ac.cn :

[Wien] a question about the atomic coordinates in file of case.outputs

Dear all, I try to understand how the atomic coordinates in crystallographic system are transformed into the orthogonal system by WIEN2k. I am wondering if the atomic coordinates are transformed by WIEN2k using the following equations: In the general case with angles that can be different

[Wien] Many thanks!

Dear Prof. Marks, Many thanks! Best wishes, Bing x sttruct2cif On Sat, May 5, 2012 at 7:49 PM, Zhou Bing umbingz at isl.ac.cn wrote: Dear all, I finished the optimization and obtained the new optimized structure, how can I convert this structure to the corresponding CIF format

[Wien] how to obtain the result of (px+py)/2-pz

Dear all, I try to get the result of (px+py)/2-pz, could you please let me know where I can find the data of px, py and pz? Thank you in advance! Bing *WARNING: R0 for atom -1 Z= 49.00 too big* See the FAQ: http://www.wien2k.at/reg_user/faq/r0.html Stefaan

[Wien] the orientation between EFG tensor and crystal frame directions

Dear all, I try to get the information about the relative orientations between EFG tensor and crystal framework, could you please let me know how to derive at such information (without XCRYSDEN) from the calculated results by WINE2k? Thank you in advance! Best wishes, Bing

[Wien] the orientation between EFG tensor and crystal frame directions

Dear Peter, Many thanks! I will check that. Best wishes, Bing Read the corresponding documents from St. Cottenier at the textbook section of www.wien2k.at Am 26.03.2012 06:33, schrieb Zhou Bing: Dear all, I try to get the information about the relative orientations between EFG

[Wien] sp2, sp3 hybridization and Pz, Px, Py

26.03.2012 06:33, schrieb Zhou Bing: Dear all, I try to get the information about the relative orientations between EFG tensor and crystal framework, could you please let me know how to derive at such information (without XCRYSDEN) from the calculated results by WINE2k? Thank you in advance

[Wien] XCRYSDEN

Dear all, I try to use XCRYSDEN to choose the plane for plotting electron density, thus, HPC installed XCRYSDEN (1.4.1) in my account so that I open XCrysDen using Xmanager on my PC. Here I have two questions concerning about it: 1. XCrysDen is extremely slow on the Xmanager window; 2. I do

[Wien] the parameter of denominator in the file of case.in5

using integer numbers: ix, iy, iz - which divided by idv allows to have an accurate position of your plane. Hope that this example will be helpful. Best regards Xavier On 03/04/2012 03:04 PM, Zhou Bing wrote: Dear all, According to UG (p.119), the first three lines in the file

[Wien] how to choose the plane for plotting Electron Density without XCRYSDEN

. It is not difficult at all, but nowadays we usually use Xcrysden which is doing the job automatically and faster ... All the best Xavier On 03/03/2012 10:21 AM, Zhou Bing wrote: Dear all, I try to select a plane and plot the electron density, however, there is no XCRYSDEN

[Wien] the parameter of denominator in the file of case.in5

Xavier On 03/04/2012 03:56 PM, Zhou Bing wrote: Dear Xavier, Good to receive your help again, yes, your example is very helpful! Using your example, I am wondering if it works when I use the fraction coodinates as following: 0 0 0.25 1 1 0 0 1 0 1 0 1 More generally, can I

[Wien] how to choose the plane for plotting Electron Density without XCRYSDEN

Dear all, I try to select a plane and plot the electron density, however, there is no XCRYSDEN installed on the supercomputer center. I checked UG (p.22 and p.119), and only found something like (100) plane being chosen by TiC.in5 file as: -1 -1 0 4 -1 3 0 4 3 -1 0 4 Thus, my questions is how to

[Wien] DOS map for TiC

. For more details, look at the userguide, where the case.int file is defined (see TETRA program). Best Regards Xavier On 02/27/2012 04:09 PM, Zhou Bing wrote:. Dear all, I can only produce DOS maps (ps format) for each single orbital such as d-orbital for Ti, s- and p- orbital for C

[Wien] problem of w2web

Dear all, No matter how hard I tried, I can not plot the diagrams of electron density and DOS using w2web: my w2web window on PC computer either shows diagram nor produces hardcopy in ps format. Although Xmanager can show electron density map and produce file in ps format, Xmanager failed in

[Wien] problem of w2web

(X11 enable Xmanager): http://www.netsarang.com/faq/xmanager/3179/title Regards Xavier On 02/28/2012 06:31 AM, Zhou Bing wrote: Dear all, No matter how hard I tried, I can not plot the diagrams of electron density and DOS using w2web: my w2web window on PC computer either shows

[Wien] DOS map for TiC

Dear all, I can only produce DOS maps (ps format) for each single orbital such as d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS map which contains all of the relavent orbitals with different colors, i.e., like Fig.3-9 and Fig.3-10 in UG. Could you please let

[Wien] electron density map vs electron difference

Dear all, I need you clarify some definitions/concepts about electron difference density for me: What I am trying to do is to plot the valence density (EFG source) for my crystals, I changed EMIN of -12 in TiC.in2 file to -1 in a hope to remove 3s and 3p states, then I changed and NOT changed

[Wien] electron density map vs electron difference

generated by the bonding between the atoms ...). Regards Xavier On 02/26/2012 10:09 AM, Zhou Bing wrote: Dear all, I need you clarify some definitions/concepts about electron difference density for me: What I am trying to do is to plot the valence density (EFG source) for my crystals, I

[Wien] electron density map and electron difference density map for TiC

Dear all, Following the UG and using w2web, I tried to plot the electron density and electron difference density diagrams for TiC. However, the two diagrams are exactly same one! could you please give me some suggestions and advices to fix the problem? thanks in advance! PS: x lapw2 -c

[Wien] gnuplot

Dear all, I failed in plotting electron density/DOS map due to not installing gnuplot before, now I installed gnuplot in my directory (WIEN2k_10 is also installed in this directory), however, I also failed in producing file such as tic.ps even though gnuplot has been installed, and I was told

[Wien] gnuplot

has thought Albert Szent-Gyorgi On Feb 20, 2012 9:14 PM, Zhou Bing umbingz at isl.ac.cn wrote: Dear all, I failed in plotting electron density/DOS map due to not installing gnuplot before, now I installed gnuplot in my directory (WIEN2k_10 is also installed in this directory), however, I also

[Wien] rhoplot and gnuplot

20, 2012 9:14 PM, Zhou Bing umbingz at isl.ac.cn wrote: Dear all, I failed in plotting electron density/DOS map due to not installing gnuplot before, now I installed gnuplot in my directory (WIEN2k_10 is also installed in this directory), however, I also failed in producing file such as tic.ps

[Wien] the problem of :rho2

Dear all, Could you please take a look of the message occurred after command of rhoplot and let me how to fix the problem in the file of :rho2: islzb at inode01:~/workspaces/tic1 rhoplot # # # # RHOPLOT

[Wien] the problem of :rho2

Dear Prof. Blaha, Many thanks! I will work on it as you suggested. Have a nice day! Bing Update your WIEN2k versionor search the previous mailing list postings, where the fix has been described. Am 21.02.2012 10:41, schrieb Zhou Bing: Dear all, Could you please take a look

[Wien] problems with plotting the diagrams of DOS, electron density

(not having done -p for lapw1 previously). I suggest you do it once again from the beginning. Am 15.02.2012 07:42, schrieb Zhou Bing: Dear all, I try to plot the DOS and electronic difference density diagrams for my borate minerals, before that, I tested the procedures using TiC structure

[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot

is the file for plotting. Am 16.02.2012 08:44, schrieb Zhou Bing: Dear all, I tried to plot electron density for TiC again from beiginning without -c and -p flags as Prof. Peter Blaha suggested. Although I have the files such as :rho1, :rho2, tic.rho, tic.rho_onedim (empty) and tic.rhopw (empty

[Wien] a question about forces

I am puzzled by a question about forces: My case is a mineral (ulexite) with 2 Ca atoms, 2 Na atoms, 10 B atoms, 34 O atoms and 32 H-atoms in the unit cell. I have relaxed the atomic positions using the following RMT-values: Ca=2.27, Na=2.21, B=1.27, O=0.9, H=0.48. The matrix size was 11400

[Wien] a question about forces

convergence (i.e., run_lapw -fc 0.1) in your job script? If not the forces given in scf will be only partial forces (without a valence correction) and would not be expected to correspond to the small forces in your optimized structure. - David Parker On 1/13/12 10:05 AM, Zhou Bing umbingz