[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 how to display DOS map by using X-server or other methods? Thank you in advance! Bing ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[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 when you are available. Best wishes, Bing Thanks for your reply. I'd like to integrate the density of states to check if the charge on H atom is exactly 1 e^- . Is it possible in WIEN2k? Have a look in case.outputtup/dn : next to the column with the DOS (exactly the same as the one you find in case.dos1up/dn), you'll find also a column with an accurately calculated integrated DOS. It will jump from zero to one at some place, even if the energy grid is too sparse to capture the DOS-peak itself. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120918/d115d922/attachment.htm
[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 electronic analysis of ulexite, which is mainly based on your instructions and ideas although I may not understand them completely and correctly, thus, could you please take a look and give me more suggestions or comments? I hope you are not disappointed by the manuscript, especially by the figures and DOS, electronic structural analysis in it, since it is still in a very initial stage and I am working on the figures intensively, with your efforts, I am very confident it will become a nice publication. Take your time and take care! Bing -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120809/576f9f36/attachment.htm
[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 : 2012?7?8? ??? ???: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at ??: ??: [Wien] case.insp to define band character for plotting Dear Wien2K users and Prof. Blaha: When calculating band structure with band character for plotting, we need to change case.insp file accordingly. I have two questions concerning with 'jtype': 1. Is jtype (0,1,2,3) correspoding to orbital (s,p,d,f) for each atom speficified ? 2. How to define 'jtype' if I want to calculate band character of projected orbitals, such as Px, Py and dx2-y2 and so on? In the SRC_spaghetti/spag.f, PX, PY, PZ, DXY, DYZ, DXZ, DX2Y2 and DZ2 as listed below may give some hint, but I am still confused with it. === 430 xmlabel1(:)=label1(:) 431 index_shift=0 432 do jj1=1,3 433do ii1=1,39 434 if(xmlabel1(ii1:ii1+1).eq.'PX') then 435 index_shift = index_shift+4 436 xmlabel1(! ii1+6:12+index_shift) = xmlabel1(ii1+2:12+index_shift-4) 437 xmlabel1(ii1:ii1+5) ='p'//achar(92)//'sx'//achar(92)//'N' 438 endif 439 if(xmlabel1(ii1:ii1+1).eq.'PY') then 440 index_shift = index_shift+4 441 xmlabel1(ii1+6:12+index_shift) = xmlabel1(ii1+2:12+index_shift-4) 442 nb! sp;nbsp; xmlabel1(ii1:ii1+5) ='p'//achar(92)//'sy'//achar(92)//'N' 443 endif 444 if(xmlabel1(ii1:ii1+1).eq.'PZ') then 445 index_shift = index_shift+4 446 xmlabel1(ii1+6:12+index_shift) = xmlabel1(ii1+2:12+index_shift-4) 447 xmlabel1(ii1:ii1+5) ='p'//achar(92)//'sz'//achar(92)//'N' n! bsp; 448 endif 449enddo !ii1 450do ii1=1,39 451 if(xmlabel1(ii1:ii1+2).eq.'DZ2') then 452 index_shift = index_shift+6 453 xmlabel1(ii1+9:12+index_shift) = xmlabel1(ii1+3:12+index_shift-6) 454n! bsp; xmlabel1(ii1:ii1+8) ='d'//achar(92)//'sz'//achar(92)//'S2'//achar(92)//'N' 455 endif 456 if(xmlabel1(ii1:ii1+2).eq.'DXY') then 457 index_shift = index_shift+4 458 xmlabel1(ii1+7:12+index_shift) = xmlabel1(ii1+3:12+index_shift-4) 459 xmlabel1(ii1:ii1+6) ='d'//achar(92)//'sxy'//achar(92)//'! N'//achar(92)//'N' 460 endif 461 if(xmlabel1(ii1:ii1+2).eq.'DXZ') then 462 index_shift = index_shift+4 463 xmlabel1(ii1+7:12+index_shift) = xmlabel1(ii1+3:12+index_shift-4) 464 xmlabel1(ii1:ii1+6) ='d'//achar(92)//'sxz'//achar(92)//'N'//achar(92)//'N' 465 ! end if 466 if(xmlabel1(ii1:ii1+2).eq.'DYZ') then 467 index_shift = index_shift+4 468 xmlabel1(ii1+7:12+index_shift) = xmlabel1(ii1+3:12+index_shift-4) 469 xmlabel1(ii1:ii1+6) ='d'//achar(92)//'syz'//achar(92)//'N'//achar(92)//'N' 470 endif 471nbsp! ; enddo !ii1 472do ii1=1,39 473 if(xmlabel1(ii1:ii1+4).eq.'DX2Y2') then 474 index_shift = index_shift+13 475 xmlabel1(ii1+18:12+index_shift) = xmlabel1(ii1+5:12+index_shift-13) 476 xmlabel1(ii1:ii1+17)='d'//achar(92)//'sx'//achar(92)//'S2'//achar(92)//'N'//achar(92)//'s-y'//achar(92)//'S2'//achar(92)//'N' 477 endif ==! === Can you please give me some tips about it, thanks in advance. Yours, H.H. GUO Magnetism and Magnetic Materials Division Shenyang Materials Science National Laboratory Institute of Metal Research Chinese Academy of Sciences 72 Wenhua Road,Shenyang 110016, China +86-15140243901 (mobile) work: hhguo at imr.ac.cn -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120710/13cd898f/attachment.htm
[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 from 90 degrees: - the a-axis is depicted on the x-axis. - The b-axis lies in the xy-plane (with the angle gamma between the a- and b-axis). - The c-axis points towards you. So x-coordinate is easy to calculate, the z-coordinate is complicated! Here in total: (x1,y,1,z1) is crystal coordinates, (x2,y2,z2) is orthogonal coordinates. x2 = x1 * a y2 = x1 * b * cos(gamma) + y1 * b * sin(gamma) [when gamma == 90 deg - y2 = y1 * b] z2 = x1 * c * cos(beta) + y1 * c * P + z1 * c * Q with: P = (cos(alpha) - cos(beta) * cos(gamma)) / sin(gamma) and: Q = sqrt(sin^2(beta) - P^2) Thank you in advance! Best wishes, Bing -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120703/f3fca9ca/attachment.htm
[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? Thank you in advance! Best wishes, Bing -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[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 mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[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 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 mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] sp2, sp3 hybridization and Pz, Px, Py
Dear all, The are different B coordination states in borate minerals such as BO3 and BO4, which correspond to sp2, sp3 hybridization between B and coordinated O, respectively. I am wondering if WIEN2k can give quatitatively calculated charge distributions of Pz, Px, Py for B with the sp2, sp3 hybridization. I am not very clear about the concepts of Pz, Px, Py and sp2, sp3 hybridizations, any comments, suggestions and explanation will be highly appreciated! Many thanks! 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 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 mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[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 know how to choose and save a plane for plotting the electron density map using XCrysDen. Any suggestions, comments and instructions are highly appreciated! Thank you in advance! Bing -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120313/2049eac0/attachment.htm
[Wien] the parameter of denominator in the file of case.in5
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 use the fractional coordinates from XRD structure such as x=0.2154, y=0.2813, z=0.1177 with the denominator of 1? Thanks again! Bing Dear Bing, Let's consider an example. You want to plot the (a,b) plane with z = 1/4. To do so, you should use the following file: 0 0 1 4 # origin of plot: x,y,z,denominator 4 0 0 4 # x-end of plot 0 4 0 4 # y-end of plot But you can also use the following file: 0 0 4 16 # origin of plot: x,y,z,denominator 16 0 0 16 # x-end of plot 0 16 0 16 # y-end of plot Or whatever you want, which will alow you to properly describe the plane you want. The denominator alllows you to specifies the coordinates 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 of case.in5 determine the plane for plotting electron density, however, I do not understand the parameter of the 4th column (denominator): is it arbitrary? how to determine a proper denominator? Another quesiton is that it seems the number in 4th row (x, y, z nshells) do not change the plot, am I right? Any comments, suggestions and instructions are h ighly appreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] how to choose the plane for plotting Electron Density without XCRYSDEN
Dear Xavier, I will try to contact the adminstrator of the supercomputer center for installing XCRYSDEN. Have a nice day! Bing Dear Bing, Some years ago, when I was using WIEN97, the users were doing such calculations by selecting themselves the plane of interest. You simply need to draw the structure on a paper (or using an external tool such as VESTA or DIAMOND...). Then you have to define the place of the plane you want to plot. To define a plane, you need an origin and two vectors. Then you should choose an origin and two additional points to define the 2 vectors. 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 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 select a plane for plotting electron density without XCRYSDEN? Thank you in adavance! Bing This is a standard problem, mentioned many times in the mailing list. You probably used a cif file with atom positions of 0. 0.6667 0.67082 (for instance) which is too low in symmetry. You need to you 8 digits, e.g. 0. 0.6667 0.67082. Your struct file will not initialize. Do not ignore errors during the initialize, you need to pay attention to them. With you current file do x patchsymm ; cp case.struct_new case.struct and re-initialize. On Fri, Mar 2, 2012 at 7:58 AM, ben amara imenimen.benamara5 at gmail.com wrote: Hello Dear Marks Thanks for your interest. Firstly, i want to tell you that I have chosen Rmt(Ga)=2 A? and Rmt(S)=1.8 A? .There are no overlapping This is my case.struct file which you asked me : GaS H LATTICE,NONEQUIV.ATOMS: 2 194 P63/mmc MODE OF CALC=RELA unit=ang 6.787899 6.787899 29.224626 90.00 90.00120.00 ATOM -1: X=0. Y=0.6667 Z=0.67082000 MULT=12 ISPLIT= 4 -1: X=0. Y=0. Z=0.67082000 -1: X=0.3334 Y=0.6667 Z=0.67082000 -1: X=0.6667 Y=0. Z=0.17082000 -1: X=0.6667 Y=0.3334 Z=0.17082000 -1: X=0. Y=0. Z=0.17082000 -1: X=0.6667 Y=0. Z=0.32918000 -1: X=0. Y=0. Z=0.32918000 -1: X=0.6667 Y=0.3334 Z=0.32918000 -1: X=0. Y=0.6667 Z=0.82918000 -1: X=0.3334 Y=0.6667 Z=0.82918000 -1: X=0. Y=0. Z=0.82918000 Ga1NPT= 781 R0=0.5000 RMT=2.1900 Z: 31.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.6667 Z=0.10191000 MULT=12 ISPLIT= 4 -2: X=0. Y=0. Z=0.10191000 -2: X=0.3334 Y=0.6667 Z=0.10191000 -2: X=0.6667 Y=0. Z=0.60191000 -2: X=0.6667 Y=0.3334 Z=0.60191000 -2: X=0. Y=0. Z=0.60191000 -2: X=0.6667 Y=0. Z=0.89809000 -2: X=0. Y=0. Z=0.89809000 -2: X=0.6667 Y=0.3334 Z=0.89809000 -2: X=0. Y=0.6667 Z=0.39809000 -2: X=0.3334 Y=0.6667 Z=0.39809000 -2: X=0. Y=0. Z=0.39809000 S 1NPT= 781 R0=0.0001 RMT=2.1900 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 0-1 0 0. 1-1 0 0. 0 0 1 0. 2 -1 1 0 0. -1 0 0 0. 0 0 1 0. 3 -1 0 0 0. 0-1 0 0. 0 0 1 0.5000 4 0 1 0 0. -1 1 0 0. 0 0 1 0.5000 5 1-1 0 0. 1 0 0 0. 0 0 1 0.5000 6 0 1 0 0. 1 0 0 0. 0 0-1 0. 7 1-1 0 0. 0-1 0 0. 0 0-1 0. 8 -1 0 0 0. -1 1 0 0. 0 0-1 0. 9 0-1 0 0. -1 0 0 0. 0 0-1 0.5000 10 -1 1 0 0. 0 1 0 0. 0 0-1 0.5000 11 1 0 0 0. 1-1 0 0. 0 0-1 0.5000 12 -1 0 0 0. 0-1 0 0. 0 0-1 0. 13 0 1 0 0. -1 1 0 0. 0 0-1 0.
[Wien] the parameter of denominator in the file of case.in5
Dear Xavier, Now I understand it better, many thanks! Best wishes, Bing No, you should express the coordinates with integers. It is the reason why idv is useful. For coordinates like 0.2154 0.2813 0.1177, you should specify: 2154 2813 1177 1 Here idv = 1. Best regards 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 use the fractional coordinates from XRD structure such as x=0.2154, y=0.2813, z=0.1177 with the denominator of 1? Thanks again! Bing Dear Bing, Let's consider an example. You want to plot the (a,b) plane with z = 1/4. To do so, you should use the following file: 0 0 1 4 # origin of plot: x,y,z,denominator 4 0 0 4 # x-end of plot 0 4 0 4 # y-end of plot But you can also use the following file: 0 0 4 16 # origin of plot: x,y,z,denominator 16 0 0 16 # x-end of plot 0 16 0 16 # y-end of plot Or whatever you want, which will alow you to properly describe the plane you want. The denominator alllows you to specifies the coordinates 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 of case.in5 determine the plane for plotting electron density, however, I do not understand the parameter of the 4th column (denominator): is it arbitrary? how to determine a proper denominator? Another quesiton is that it seems the number in 4th row (x, y, z nshells) do not change the plot, am I right? Any comments, suggestions and instructions are h ighly appreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[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 select a plane for plotting electron density without XCRYSDEN? Thank you in adavance! Bing This is a standard problem, mentioned many times in the mailing list. You probably used a cif file with atom positions of 0. 0.6667 0.67082 (for instance) which is too low in symmetry. You need to you 8 digits, e.g. 0. 0.6667 0.67082. Your struct file will not initialize. Do not ignore errors during the initialize, you need to pay attention to them. With you current file do x patchsymm ; cp case.struct_new case.struct and re-initialize. On Fri, Mar 2, 2012 at 7:58 AM, ben amara imen imen.benamara5 at gmail.com wrote: Hello Dear Marks Thanks for your interest. Firstly, i want to tell you that I have chosen Rmt(Ga)=2 A??? and Rmt(S)=1.8 A? .There are no overlapping This is my case.struct file which you asked me : GaS H?? LATTICE,NONEQUIV.ATOMS:? 2 194 P63/mmc MODE OF CALC=RELA unit=ang ? 6.787899? 6.787899 29.224626 90.00 90.00120.00 ATOM? -1: X=0. Y=0.6667 Z=0.67082000 ? MULT=12? ISPLIT= 4 ? -1: X=0. Y=0. Z=0.67082000 ? -1: X=0.3334 Y=0.6667 Z=0.67082000 ? -1: X=0.6667 Y=0. Z=0.17082000 ? -1: X=0.6667 Y=0.3334 Z=0.17082000 ? -1: X=0. Y=0. Z=0.17082000 ? -1: X=0.6667 Y=0. Z=0.32918000 ? -1: X=0. Y=0. Z=0.32918000 ? -1: X=0.6667 Y=0.3334 Z=0.32918000 ? -1: X=0. Y=0.6667 Z=0.82918000 ? -1: X=0.3334 Y=0.6667 Z=0.82918000 ? -1: X=0. Y=0. Z=0.82918000 Ga1??? NPT=? 781? R0=0.5000 RMT=??? 2.1900?? Z: 31.0 LOCAL ROT MATRIX:??? 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM? -2: X=0. Y=0.6667 Z=0.10191000 ? MULT=12? ISPLIT= 4 ? -2: X=0. Y=0. Z=0.10191000 ? -2: X=0.3334 Y=0.6667 Z=0.10191000 ? -2: X=0.6667 Y=0. Z=0.60191000 ? -2: X=0.6667 Y=0.3334 Z=0.60191000 ? -2: X=0. Y=0. Z=0.60191000 ? -2: X=0.6667 Y=0. Z=0.89809000 ? -2: X=0. Y=0. Z=0.89809000 ? -2: X=0.6667 Y=0.3334 Z=0.89809000 ? -2: X=0. Y=0.6667 Z=0.39809000 ? -2: X=0.3334 Y=0.6667 Z=0.39809000 ? -2: X=0. Y=0. Z=0.39809000 S 1??? NPT=? 781? R0=0.0001 RMT=??? 2.1900?? Z: 16.0 LOCAL ROT MATRIX:??? 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ? 24? NUMBER OF SYMMETRY OPERATIONS ?1 0 0 0. ?0 1 0 0. ?0 0 1 0. ?? 1 ?0-1 0 0. ?1-1 0 0. ?0 0 1 0. ?? 2 -1 1 0 0. -1 0 0 0. ?0 0 1 0. ?? 3 -1 0 0 0. ?0-1 0 0. ?0 0 1 0.5000 ?? 4 ?0 1 0 0. -1 1 0 0. ?0 0 1 0.5000 ?? 5 ?1-1 0 0. ?1 0 0 0. ?0 0 1 0.5000 ?? 6 ?0 1 0 0. ?1 0 0 0. ?0 0-1 0. ?? 7 ?1-1 0 0. ?0-1 0 0. ?0 0-1 0. ?? 8 -1 0 0 0. -1 1 0 0. ?0 0-1 0. ?? 9 ?0-1 0 0. -1 0 0 0. ?0 0-1 0.5000 ? 10 -1 1 0 0. ?0 1 0 0. ?0 0-1 0.5000 ? 11 ?1 0 0 0. ?1-1 0 0. ?0 0-1 0.5000 ? 12 -1 0 0 0. ?0-1 0 0. ?0 0-1 0. ? 13 ?0 1 0 0. -1 1 0 0. ?0 0-1 0. ? 14 ?1-1 0 0. ?1 0 0 0. ?0 0-1 0. ? 15 ?1 0 0 0. ?0 1 0 0. ?0 0-1 0.5000 ? 16 ?0-1 0 0. ?1-1 0 0. ?0 0-1 0.5000 ? 17 -1 1 0 0. -1 0 0 0. ?0 0-1 0.5000 ? 18 ?0-1 0 0. -1 0 0 0. ?0 0 1 0. ? 19 -1 1 0 0. ?0 1 0 0. ?0 0 1 0. ? 20 ?1 0 0 0. ?1-1 0 0. ?0 0 1 0. ? 21 ?0 1 0 0. ?1 0 0 0. ?0 0 1 0.5000 ? 22 ?1-1 0 0. ?0-1 0 0. ?0 0 1 0.5000 ? 23 -1 0 0 0. -1 1 0 0. ?0 0 1 0.5000 ? 24 Can you help me?? Thanks in advance ?Regards ! -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University
[Wien] DOS map for TiC
Dear Xavier, Many thanks for your great helps these days! I am digesting your information now, hopefully I will solve my problems based on your instructions. Have a good day! Bing You have two different solutions: 1/ use the w2web interface and select TOTAL DOS 2/ edit the case.int file. You will have a file as: Title -0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(de) 1 NUMBER OF DOS-CASES specified below 01 total atom, case=column in qtl-header, label 11 Atom1 tot 12 Atom1 s 13 Atom1 p 21 Atom2 tot At the line 4, you see 2 numbers. The first one define the atom number. If you put 0, it means that consider all atoms in the unit cell. The second one define the column number in the case.qtl file. If you use the column 1, you will plot the total DOS. 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, 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 me how to fix the problem? Thank you in advance! Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[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 showing DOS map with problem of x11. Could you please let me know how to fix the w2web/Xmanager problem? your comments, suggestions and instructions are highly apppreciated! Best wishes, Bing
[Wien] problem of w2web
Dear Xavier, Many thanks! I will try that webpage. I am very curious why w2web does not work on my computer. Cheers, Bing I am not using Xmanager but you should enable X11 forwarding. Here is a link in which you will find some help (I hope). I just put the following keywords in google (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 diagram nor produces hardcopy in ps format. Although Xmanager can show electron density map and produce file in ps format, Xmanager failed in showing DOS map with problem of x11. Could you please let me know how to fix the w2web/Xmanager problem? your comments, suggestions and instructions are highly apppreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[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 me how to fix the problem? Thank you in advance! Bing
[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 RHO to DIFF in the file of TiC.in5c, the maps are so different from each other. Thus, one of my question is: whick files I am supposed to edit for the valence electron density map? EMIN or DIFF or both? I also tried to change P/N in both TiC.inst and TiC.inst_sigma, however, it seems such changes did not modify the resulted electron density map at all. So, please clarify these things for me, I am very confused by these concepts now. Thank you in advance! Bing -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120226/af891cc3/attachment.htm
[Wien] electron density map vs electron difference
Xavier, Your message is very useful, many thanks! Best wishes, Bing Re: [Wien] electron density map vs electron difference If you simply want to plot the valence electronic density, you simply have to: 1/ change Emin in the case.in2 file -- x lapw2 2/ select your plane with Xcrysden ... 3/ edit the file case.in5 (it should be RHO) -- x lapw5 In the other side, when you want to plot electron density differences (TOTAL - ATOMIC densities), you must: 1/ first calculate the atomic densities - For such purpose you have to edit the file case.inst - put P instead of N, in such a way you will generate the atomic densities in the file case.sigma -- x lstart 2/ x lapw2 - edit case.in5 (change RHO by DIFF) --- x lapw5 (it will give you the difference between the crystalline density and the superposition of the atomic densities - such figure gives you the electronic density 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 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 RHO to DIFF in the file of TiC.in5c, the maps are so different from each other. Thus, one of my question is: whick files I am supposed to edit for the valence electron density map? EMIN or DIFF or both? I also tried to change P/N in both TiC.inst and TiC.inst_sigma, however, it seems such changes did not modify the resulted electron density map at all. So, please clarify these things for me, I am very confused by these concepts now. Thank you in advance! Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120226/8c57f9fb/attachment.htm
[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 failed, so I used x lapw2, while x lapw5 -c had to be used because x lapw5 did not work, I do not know if such situation is relavent: Bing -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120224/db29bf7a/attachment.htm
[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 gnuplot: Command not found.. Thus, could you please let me know how to let WIEN2k_10 communicate with gnuplot? Thank you in advance! Bing
[Wien] gnuplot
Many thanks for your prompt reply and kind help, I will do it as you suggested. Cheers, Bing You probably need to ensure that your PATH environmental parameter (in bash, change for csh) includes the proper directory for gnuplot and is exported. Please google what PATH is in unix, and lookup how to use commands such as which to check. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else 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 failed in producing file such as tic.ps even though gnuplot has been installed, and I was told gnuplot: Command not found.. Thus, could you please let me know how to let WIEN2k_10 communicate with gnuplot? Thank you in advance! Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120221/a6f8a533/attachment.htm
[Wien] rhoplot and gnuplot
Dear all, After installing gunplot, I tried to plot electron density map for TiC using both w2web and rhoplot, however, I still can not produce TiC.ps file and failed in ploting the diagram, I list the what happened on my screen as below: islzb at inode01:~/workspaces/tic1 rhoplot # # # # RHOPLOT # # # # 3D- or Contour-plot ? (3/c) 1.2247442610024830 Wait until graph appears. Then press RETURN to continue set data style lines ^ :rho2, line 2: Unrecognized option. See 'help set'. Do you want to set ranges? (y/N) Do you want a hardcopy? (y/N)y Specify a filename (default is rhoplot.ps)tic.ps Printing Electron Density set data style lines ^ :rho2, line 2: Unrecognized option. See 'help set'. hardcopy in file tic.ps Could you please help me out? Thanks! Bing You probably need to ensure that your PATH environmental parameter (in bash, change for csh) includes the proper directory for gnuplot and is exported. Please google what PATH is in unix, and lookup how to use commands such as which to check. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else 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 failed in producing file such as tic.ps even though gnuplot has been installed, and I was told gnuplot: Command not found.. Thus, could you please let me know how to let WIEN2k_10 communicate with gnuplot? Thank you in advance! Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120221/e91644e2/attachment.htm
[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 # # # # 3D- or Contour-plot ? (3/c) 1.2247442610024830 Wait until graph appears. Then press RETURN to continue set data style lines ^ :rho2, line 2: Unrecognized option. See 'help set'. Do you want to set ranges? (y/N) Do you want a hardcopy? (y/N)y Specify a filename (default is rhoplot.ps) Printing Electron Density set data style lines ^ :rho2, line 2: Unrecognized option. See 'help set'. hardcopy in file rhoplot.ps islzb at inode01:~/workspaces/tic1 Many thanks! Bing -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120221/c458641c/attachment-0001.htm
[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 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 mailto:islzb at inode01:~/workspaces/tic1 rhoplot # # # # RHOPLOT # # # # 3D- or Contour-plot ? (3/c) 1.2247442610024830 Wait until graph appears. Then press RETURN to continue set data style lines ^ :rho2, line 2: Unrecognized option. See 'help set'. Do you want to set ranges? (y/N) Do you want a hardcopy? (y/N)y Specify a filename (default is rhoplot.ps) Printing Electron Density set data style lines ^ :rho2, line 2: Unrecognized option. See 'help set'. hardcopy in file rhoplot.ps islzb at inode01:~/workspaces/tic1 mailto:islzb at inode01:~/workspaces/tic1 Many thanks! Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] problems with plotting the diagrams of DOS, electron density
Dear Prof. Blaha, Many thanks! I will try it again from the beginning without -c and -p flags as you suggested. We will see what happens. Best wishes, Bing You should not have set the -c flag. (( unset the complex calculation flag) And you cannot add -p to lapw2 only (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 according to the instructions of w2web step by step as following (also referring to p. 22 to 26 of the WIEN2k Userguide): 1. in w2web interface, I chose Electron density plot of Tasks, and I checked the file of tic.vector as required, however the file tic.vector is empty, i.e., nothing in it. So I run x lapw1 as suggested by w2web and checked tic1.vector again, this time it is not empty anymore although my computer can only display strange characters of the file on the screen; 2. then I clicked on buttons of edit tic.scf1 and edit tic.scf2 without changing anything in the two files. However, after I clicked on button of x lapw2 -c -p with Emin of -1 (ignoring Emax), there occurred such an error message as: head: cannot open `tic.in2c' for reading: No such file or directory cp: cannot stat `tic.in2c': No such file or directory old1: Subscript out of range. Since there is no such file as tic.in2c in the TiC directory, I run x lapw2 -p (i.e., without -c), then I got such error message as lapw2para lapw2.def failed. 3. I ignored the above error messages and kept going by clicking on the buttons of edit tic.in5c and x lapw5 -c on the w2web window, finally I clicked on button of rhoplot with 2D plot, min of -0.5, max of 2 and delta of 0.1, finally clicked on the button of plot the electron density. 4. Unfortunately I got nothing except a little square box with a cross in red on the w2web window. Then I clicked on the button of Download the hardcopy in PostScript format, I was told that the webpage can not found and the webpage may be missed. 5. I found there are such files with rho as :rho1, :rho2, tic1.rho, tic.rho_onedim and tic1.rhopw although the two latter files are empty. Thus, my questions are: 1. the file of tic.rho is the data file for electron density, which can be displayed by software such as Origin, Excell? 2. how can I display the proper plots of electron density and DOS on the w2web window? do I have to install some software under the WIEN2k directory for plotting? (if yes, I have to ask the permission from SSC for that) 3. do the error messages occurred during x lapw2 -c -p and lapw2para lapw2.def failed matter? if yes, how can I fix them? I am looking forward to hearing from you, any comments and helps will be highly appreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] problems with plotting the diagrams of DOS, electron density using rhoplot without gnuplot
Dear Prof. Blaha, Many thanks for clarfying the issue for me! I will check Shanghai Supercomputer Center (SSC)to see there are such standard Linux softwares as gnuplot, ghostview/ghostscript (gv, gs) and plotgenc. SSC is using Linux system. Cheers, Bing For plotting you need some plotting software. For densities I recommend anyway to use xcrysden Otherwise you need the standard Linux programs gnuplot and ghostview/ghostscript (gv, gs). You can also use plotgenc, which can be found at our unsupported software page, but there you need pgplot. Yes, tic.rho 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), it seems there is no softwware of gnuplot on my directory, thus, I failed in producing rhoplot.ps file after using the command of rhoplot. Therefore, it seems that I can not produce the plot of electron density through w2web or rhoplot due to lack of gnuplot. Please give me further suggestions and instructions about how to plot the DOS and electron density diagrams, thank you in advance! Bing PS: tic.rho is the original data for plotting the electron map? You should not have set the -c flag. (( unset the complex calculation flag) And you cannot add -p to lapw2 only (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 according to the instructions of w2web step by step as following (also referring to p. 22 to 26 of the WIEN2k Userguide): 1. in w2web interface, I chose Electron density plot of Tasks, and I checked the file of tic.vector as required, however the file tic.vector is empty, i.e., nothing in it. So I run x lapw1 as suggested by w2web and checked tic1.vector again, this time it is not empty anymore although my computer can only display strange characters of the file on the screen; 2. then I clicked on buttons of edit tic.scf1 and edit tic.scf2 without changing anything in the two files. However, after I clicked on button of x lapw2 -c -p with Emin of -1 (ignoring Emax), there occurred such an error message as: head: cannot open `tic.in2c' for reading: No such file or directory cp: cannot stat `tic.in2c': No such file or directory old1: Subscript out of range. Since there is no such file as tic.in2c in the TiC directory, I run x lapw2 -p (i.e., without -c), then I got such error message as lapw2para lapw2.def failed. 3. I ignored the above error messages and kept going by clicking on the buttons of edit tic.in5c and x lapw5 -c on the w2web window, finally I clicked on button of rhoplot with 2D plot, min of -0.5, max of 2 and delta of 0.1, finally clicked on the button of plot the electron density. 4. Unfortunately I got nothing except a little square box with a cross in red on the w2web window. Then I clicked on the button of Download the hardcopy in PostScript format, I was told that the webpage can not found and the webpage may be missed. 5. I found there are such files with rho as :rho1, :rho2, tic1.rho, tic.rho_onedim and tic1.rhopw although the two latter files are empty. Thus, my questions are: 1. the file of tic.rho is the data file for electron density, which can be displayed by software such as Origin, Excell? 2. how can I display the proper plots of electron density and DOS on the w2web window? do I have to install some software under the WIEN2k directory for plotting? (if yes, I have to ask the permission from SSC for that) 3. do the error messages occurred during x lapw2 -c -p and lapw2para lapw2.def failed matter? if yes, how can I fix them? I am looking forward to hearing from you, any comments and helps will be highly appreciated! Best wishes, Bing ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria
[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 (RKM=2.50), with 3 k-points in the IBZ and GMAX=20. All forces ended up below 1 mRy/au. After I noticed that these RMT-values were different from the ones recommended by setrmt_lapw, I choose the values suggested by the latter: Ca=2.15, Na=2.09, B=1.22, O=1.18, H=0.57. Without altering the positions and using the same settings as before (including RKM=2.50, now resulting in a matrix size of almost 7000 only), the forces became suddenly much higher, with values of sometimes more than 20 mRy/au. In increased RKM to 3.00 (leading to the same matrix size of 11700 as before) and increased the number of k-points to 15: this did not alter these high forces in a significant way. I need the optimized internal positions, and it is worrying that a small (?) change of RMT but an equivalent accuracy leads to forces that are so much different. Which of both sets of values can I trust, and why? Is there any other parameter that I failed to consider? The atoms with these high forces are O and H only (although there are changes in the forces on Ca, Na and B as well, but one order of magnitude less). Not all of the O atoms, however: twelve of them show a significantly smaller change of force than the others. Both sets of calculations were cross-checked on several computer systems, to exclude any compilation-related problems. Does anybody have a clue?
[Wien] a question about forces
Hi David, thank you for your attention and consideration. Yes, in both sets of calculations total forces (FOR switch, -fc) were considered. Any suggestion and comments are highly appreciated! Have a good day! Zhou Zhou, in running the second set of calculations did you include force 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 at isl.ac.cn wrote: 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 (RKM=2.50), with 3 k-points in the IBZ and GMAX=20. All forces ended up below 1 mRy/au. After I noticed that these RMT-values were different from the ones recommended by setrmt_lapw, I choose the values suggested by the latter: Ca=2.15, Na=2.09, B=1.22, O=1.18, H=0.57. Without altering the positions and using the same settings as before (including RKM=2.50, now resulting in a matrix size of almost 7000 only), the forces became suddenly much higher, with values of sometimes more than 20 mRy/au. In increased RKM to 3.00 (leading to the same matrix size of 11700 as before) and increased the number of k-points to 15: this did not alter these high forces in a significant way. I need the optimized internal positions, and it is worrying that a small (?) change of RMT but an equivalent accuracy leads to forces that are so much different. Which of both sets of values can I trust, and why? Is there any other parameter that I failed to consider? The atoms with these high forces are O and H only (although there are changes in the forces on Ca, Na and B as well, but one order of magnitude less). Not all of the O atoms, however: twelve of them show a significantly smaller change of force than the others. Both sets of calculations were cross-checked on several computer systems, to exclude any compilation-related problems. Does anybody have a clue? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
