Re: [Wien] (no subject)
Dear sir Gerhard Please guide me what to change in the NiO_new.inst file, I am sorry to say I don't know. With best regards sikander On Mon, Jul 20, 2015 at 2:08 AM, Fecher, Gerhard fec...@uni-mainz.de wrote: why did you continue after the program told you: You have to change your atomic configuration in NiO_new.inst Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [ wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [ sikander.physi...@gmail.com] Gesendet: Montag, 20. Juli 2015 10:46 An: Wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] (no subject) Dear Wien2K user I am facing the following problem in the initialization please help me. Thanks in advance regards sikander -6.0 LSTART ENDS 0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w ERROR !!! nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter, tets, test 362 1 9.99974752427E-007 You have to change your atomic configuration in NiO_new.inst - continue with kgen or edit the NiO_new.inst file and rerun lstart (c/e) c - in NiO_new.in1_st select RKmax ( usually 5.0 - 9.0 ) - in NiO_new.in2_st select LM's, GMAX and Fermi-Energy method inputfiles prepared (10:34:19) inputfiles for lapw1c/2c prepared, no inversion present (10:34:19) kgen (10:34:19)1 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 20 length of reciprocal lattice vectors: 1.319 1.319 1.319 2.714 2.714 2.714 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 1 4 k-points generated, ndiv= 2 2 2 KGEN ENDS 0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w - check in NiO_new.klist number of generated K-points - continue with dstart or execute kgen again or exit (c/e/x) c dstart -c -p (10:34:32) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp Image PCRoutineLineSource dstart 00457385 Unknown Unknown Unknown dstart 0040FBBE init_ 132 init.F dstart 0040E921 MAIN__ 15 dstart.F dstart 00403A36 Unknown Unknown Unknown libc.so.6 00395661ECDD Unknown Unknown Unknown dstart 00403929 Unknown Unknown Unknown 0.023u 0.037s 0:00.06 83.3% 0+0k 0+24io 0pf+0w error: command /home/khanw/wien2k_13_comp/dstartpara -c dstart.def failed stop error ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
Dear Delamore and Oleg Thank you very much for your kind suggestions. @Delamore: The attached structure is in fine symmetry and I am trying this for further calculations and will update once done with the calculations. @Oleg: I understood your point. Dangling bonds and less than required Si-Si distance are prominent reason of sending the Si 100 in metallic category. Could you please guide me how to add second H atom at the surface with Si? If possible please add the structure your made. True Regards M. Sajjad KAUST, KSA. On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel oru...@lakeheadu.ca wrote: In addition to that: The surface is truncated in a way that each Si has *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed to passivate dangling bonds. I enclosed a sketch (I hope it will come through) where the proposed changes are shown for one Si atom. Note that the H-atoms are oriented to keep tetrahedral coordination of Si. I hope it will help Oleg On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mx wrote: Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 19 de julio de 2015 02:56 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer If you systematize your system you will have a much simpler problem; Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. After this sgroup changed the structure to a simpler and more symmetric one. Now, here you have 4 Si layers, maybe you can grow the thickness of your system. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com Enviado: domingo, 19 de julio de 2015 06:16 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Si-surface.pdf ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] (no subject)
why did you continue after the program told you: You have to change your atomic configuration in NiO_new.inst Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [sikander.physi...@gmail.com] Gesendet: Montag, 20. Juli 2015 10:46 An: Wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] (no subject) Dear Wien2K user I am facing the following problem in the initialization please help me. Thanks in advance regards sikander -6.0 LSTART ENDS 0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w ERROR !!! nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter, tets, test 362 1 9.99974752427E-007 You have to change your atomic configuration in NiO_new.inst - continue with kgen or edit the NiO_new.inst file and rerun lstart (c/e) c - in NiO_new.in1_st select RKmax ( usually 5.0 - 9.0 ) - in NiO_new.in2_st select LM's, GMAX and Fermi-Energy method inputfiles prepared (10:34:19) inputfiles for lapw1c/2c prepared, no inversion present (10:34:19) kgen (10:34:19)1 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 20 length of reciprocal lattice vectors: 1.319 1.319 1.319 2.714 2.714 2.714 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 1 4 k-points generated, ndiv= 2 2 2 KGEN ENDS 0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w - check in NiO_new.klist number of generated K-points - continue with dstart or execute kgen again or exit (c/e/x) c dstart -c -p (10:34:32) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp Image PCRoutineLineSource dstart 00457385 Unknown Unknown Unknown dstart 0040FBBE init_ 132 init.F dstart 0040E921 MAIN__ 15 dstart.F dstart 00403A36 Unknown Unknown Unknown libc.so.6 00395661ECDD Unknown Unknown Unknown dstart 00403929 Unknown Unknown Unknown 0.023u 0.037s 0:00.06 83.3% 0+0k 0+24io 0pf+0w error: command /home/khanw/wien2k_13_comp/dstartpara -c dstart.def failed stop error ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Metallic Behavior of Si 100 layer
This discussion appears to be useful, and hopefully the structures people are sending will help. That said, there is one deeper issue with this thread. If the intent is to calculate a thin hydrogen terminated silicon layer for which there is experimental data then the model(s) are reasonable. It is also relevant if the idea is to learn about surface calculations. However, if the intent is to model a hydrogen terminated Si (001) surface it is extremely unlikely that any of the models are relevant. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jul 20, 2015 08:54, delamora delam...@unam.mx wrote: Here I send a possible structure, but it needs optimization. Pablo de la Mora -- *De:* wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com *Enviado:* lunes, 20 de julio de 2015 04:22 a. m. *Para:* A Mailing list for WIEN2k users *Asunto:* Re: [Wien] Metallic Behavior of Si 100 layer Dear Delamore and Oleg Thank you very much for your kind suggestions. @Delamore: The attached structure is in fine symmetry and I am trying this for further calculations and will update once done with the calculations. @Oleg: I understood your point. Dangling bonds and less than required Si-Si distance are prominent reason of sending the Si 100 in metallic category. Could you please guide me how to add second H atom at the surface with Si? If possible please add the structure your made. True Regards M. Sajjad KAUST, KSA. On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel oru...@lakeheadu.ca wrote: In addition to that: The surface is truncated in a way that each Si has *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed to passivate dangling bonds. I enclosed a sketch (I hope it will come through) where the proposed changes are shown for one Si atom. Note that the H-atoms are oriented to keep tetrahedral coordination of Si. I hope it will help Oleg On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mx wrote: Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mx Enviado: domingo, 19 de julio de 2015 02:56 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer If you systematize your system you will have a much simpler problem; Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. After this sgroup changed the structure to a simpler and more symmetric one. Now, here you have 4 Si layers, maybe you can grow the thickness of your system. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com Enviado: domingo, 19 de julio de 2015 06:16 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Si-surface.pdf ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the
Re: [Wien] Metallic Behavior of Si 100 layer
Here I send a possible structure, but it needs optimization. Pablo de la Mora De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.com Enviado: lunes, 20 de julio de 2015 04:22 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Dear Delamore and Oleg Thank you very much for your kind suggestions. @Delamore: The attached structure is in fine symmetry and I am trying this for further calculations and will update once done with the calculations. @Oleg: I understood your point. Dangling bonds and less than required Si-Si distance are prominent reason of sending the Si 100 in metallic category. Could you please guide me how to add second H atom at the surface with Si? If possible please add the structure your made. True Regards M. Sajjad KAUST, KSA. On Mon, Jul 20, 2015 at 12:08 AM, Oleg Rubel oru...@lakeheadu.camailto:oru...@lakeheadu.ca wrote: In addition to that: The surface is truncated in a way that each Si has *two* dangling bonds. Thus two H-atoms per one Si at the surface are needed to passivate dangling bonds. I enclosed a sketch (I hope it will come through) where the proposed changes are shown for one Si atom. Note that the H-atoms are oriented to keep tetrahedral coordination of Si. I hope it will help Oleg On Jul 19, 2015, at 3:00 PM, delamora delam...@unam.mxmailto:delam...@unam.mx wrote: Sorry, I wanted to say symmetrize De: wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at en nombre de delamora delam...@unam.mxmailto:delam...@unam.mx Enviado: domingo, 19 de julio de 2015 02:56 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer If you systematize your system you will have a much simpler problem; Here in the SiH100.struct I moved the central plane to 0 0 1/2, then I averaged the positions of the atoms above the plane and the equivalent atom below this plane. After this sgroup changed the structure to a simpler and more symmetric one. Now, here you have 4 Si layers, maybe you can grow the thickness of your system. Pablo De: wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Muhammad Sajjad sajja...@gmail.commailto:sajja...@gmail.com Enviado: domingo, 19 de julio de 2015 06:16 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Metallic Behavior of Si 100 layer Thank you Oleg, the structure file is attached herewith. On Sun, Jul 19, 2015 at 3:05 PM, Oleg Rubel oru...@lakeheadu.camailto:oru...@lakeheadu.ca wrote: Including the structure file would be helpful. Oleg On Jul 19, 2015 12:24 AM, Muhammad Sajjad sajja...@gmail.commailto:sajja...@gmail.com wrote: Dear User After relaxation, the Si 100 layer saturated with H is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations. Could you please guide me? Many thanks Muhammad Sajjad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html Si-surface.pdf ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. SiH100.struct Description: SiH100.struct ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] K-points for Band structure
The format of the xcrysden.klist file that you attached seems not fine. It looks like you might have selected in the top menu of XCrySDen Tools-k-path Selection and saved it in .kpf format. You need to click the Generate k-mesh using XCrysden button in w2web or select in the top menu of XCrySDen File-Open WIEN2k ...-Select k-path. Then, save in .klist format. On 7/20/2015 5:58 AM, Paresh Chandra Rout wrote: Dear Alpa, I get an error while doing bands calculation . I followed the exact step what you have mentioned. The error message is as follows forrtl: severe (64): input conversion error, unit 4, file /home1/pcrout/WIEN2k/BFO/BFO.klist_band_1 I am attaching the k-point file here. Kindly tell me whether the generated file format is fine or not. On Mon, Jul 20, 2015 at 11:26 AM, Paresh Chandra Rout pareshchan...@iiserb.ac.in mailto:pareshchan...@iiserb.ac.in wrote: Thanks Alpa . I will follow your suggestion and reply back to you If any problem occurs . On Mon, Jul 20, 2015 at 11:10 AM, Alpa Dashora dashora...@gmail.com mailto:dashora...@gmail.com wrote: Dear Paresh, Save the xcrysden kpoint file as xcrysden.klist. Then in w2web, task section, select band structure window. In the symmetry pop-up, select from xcrysden after that follow the standard procedure as given in UG. Best regards, On Mon, Jul 20, 2015 at 10:57 AM, Paresh Chandra Rout pareshchan...@iiserb.ac.in mailto:pareshchan...@iiserb.ac.in wrote: Dear all, I want to plot band structure for my system through some high symmetry kpoint path . I have generated the k-point mesh by taking the necessary symmetry points by using xcrysden . But I do not how to use these generayed points in wien2k for band structure calculation and the way to indicate high symmetry symmetry points along with the bands. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research Bhopal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Alpa Dashora ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] lattice parameters not consistent with the space group
R lattice spacegroups are specified in WIEN2k (using StructGen) with mixed settings, where the lattice parameters (lattice constants and angles) should be entered in the hexagonal setting while the nonequivalent atomic positions should be entered in the rhombohedral setting [1,2]. If you search the mailing list, you should find examples. One such example was given last month (June 2015) [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12560.html ], where the hexagonal and rhomboderal settings of LiNbO3 having spacegroup 161 R3c were as follows: Hexagonal setting a=b=5.1479 c=13.8634 angstrom; alpha=beta=90 gamma=120 deg = Used in StructGen Li (0,0,0.2826) = Not used Nb (0,0,0) O (0.0489,0.3435,0.0648) Rhombohedral setting a=b=c=5.4944 angstrom; alpha=beta=gamma=55.87 deg = Not used Li (0.2826, 0.2826,0.2826) = Used in StructGen Nb (0,0,0) O(0.1137,0.3594,-0.2787) Perhaps, the lattice parameters not consistent with the space group error is because the lattice parameters where entered in the rhombohedral setting, when they need to be in the hexagonal setting. [1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05100.html [2] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html On 7/20/2015 1:59 AM, sikander Azam wrote: Dear wien users Usually when I am doing calculations for the rhombohedral structure I am getting lattice parameters not consistent with the space group this problem. Please help me regarding this. I will be highly obliged. Thanks in advance. With best regards sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html