Re: [Wien] Reg: wannier
Respected Sir, I have not use the init_w2w. I have done this manually by executing the command one by one. Thanking You On Wed, Sep 4, 2013 at 11:34 PM, Elias Assmann elias.assm...@gmail.comwrote: On 09/03/2013 02:28 PM, Swetarekha Ram wrote: Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points in the irriducible Brillouin zone. Then I ran x lapw1 find_bands case -2 1 write_w2win case and then write_win In this point I got the error massage as before Did you execute these commands manually (rather than through init_w2w)? write_win expects to find a file case.outputkgen_orig (from which it reads symmetry operations). init_w2w will create this as a copy case.outputkgen. Elias __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad. ___ 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] Reg: wannier
Respected Sir, Thank You sir for your reply. 200 GB is my the disk space not the ram memory. Here I am writing the complete procedure what I have followed First I have completed the scf by using the 8*8*8 k mesh. After completing the scf, I have done the band structure calculation as follows. I have created the case.klist_band from the w2web page and then i followed the command x lapw1 -band, x spaghetti. Now I got the band structure. Then I copied the case.struct to case.ksym. In the case.ksym file I have removed the all symmetry matrix except the 1 symmetry where I have the diagonal points 1 1 1. Then I used x kgen -so and took the 8*8*8 mesh and got total 512 points in the irriducible Brillouin zone. Then I ran x lapw1 find_bands case -2 1 write_w2win case and then write_win In this point I got the error massage as before Thanking You On Tue, Sep 3, 2013 at 2:38 PM, Elias Assmann elias.assm...@gmail.comwrote: Dear Swetarekha Ram, On 09/01/2013 06:17 PM, Swetarekha Ram wrote: I am running wannier function programme. I have followed the UG and could able to reproduce the example. Now I was running for other compound, with the perovskite structure. When I put the command write_win case, I got the error as below. I have checked the memory of my system also, I have nearly 200 GB space. This step need more than this space for the calculation . Or what could be the reason ? glibc detected *** write_win: malloc(): memory corruption: 0x00ec00b0 *** From this error message, I can only tell you that something went wrong in `write_win´ (although the real problem may be at an earlier step); and it is not an out of memory error (incidentally, are you sure that 200 GB is not your disk space rather than RAM [=memory]). Please tell us what you did to arrive at this error, and/or produce a more meaningful error message (compile with `-g´, debug print statements, ...). Elias Assmann __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad. ___ 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] Reg: wannier
Dear users I am running wannier function programme. I have followed the UG and could able to reproduce the example. Now I was running for other compound, with the perovskite structure. When I put the command write_win case, I got the error as below. I have checked the memory of my system also, I have nearly 200 GB space. This step need more than this space for the calculation . Or what could be the reason ? glibc detected *** write_win: malloc(): memory corruption: 0x00ec00b0 *** -- Swetarekha Ram, Research Scholar, ___ 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] Reg: wannier function
Dear users, I am trying to calculate the wannier function of perovskite structure. I have gone through the UG and I could able to do the same for the SrVO3. But for my present compounds, I am not getting the same band structure with wien2k and wannier function programme. I was checking all the output files, and got some difference in the case.outputkgen and SrVO3.outputkgen file, though it has same space group and no of point groups same. In my present compounds, It has number of point group = 2 But my first few line of the case.outputkgen looks like ortho= T R1 = 9.821100 0.00 0.00 R2 = 0.00 9.821100 0.00 R3 = 0.00 0.00 9.821100 DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0 SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX NR. 3 SYMMETRY MATRIX NR. 4 100 000 00 0 000 010 000 00 0 000 001 000 00 0 000 G1G2G3 0.101822 0.00 0.00 0.00 0.101822 0.00 0.00 0.00 0.101822 G1G2G3 0.639764 0.00 0.00 0.00 0.639764 0.00 0.00 0.00 0.639764 Did I miss something, such that it is effecting my band structure plots ? Because the SrVO3.outputkgen looks ortho= T R1 = 7.261300 0.00 0.00 R2 = 0.00 7.261300 0.00 R3 = 0.00 0.00 7.261300 DEPENDENCE OF DIVISION OF TRANSLATION VECTORS IARB= 0 0 0 NUMBER OF POINT GROUP OPERATIONS =2 SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX NR. 3 SYMMETRY MATRIX NR. 4 100 -100 00 0 000 010 0 -10 00 0 000 001 00 -1 00 0 000 SYMMETRY MATRIX NR. 1 SYMMETRY MATRIX NR. 2 SYMMETRY MATRIX NR. 3 SYMMETRY MATRIX NR. 4 100 -100 00 0 000 010 0 -10 00 0 000 001 00 -1 00 0 000 G1G2G3 0.137716 0.00 0.00 0.00 0.137716 0.00 0.00 0.00 0.137716 G1G2G3 0.865298 0.00 0.00 0.00 0.865298 0.00 0.00 0.00 0.865298 I need suggestion to proceed further Thanking You -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad. ___ 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] reg: wannier function
Thank you Sir, For your reply. I could understand, that I have to adjust the case.wplotin file. I have ran the SrVO3 compounds, And I have got the result. Now what I am trying for is the prototype structure, ABY3 type Here is the my case_centres.xyz X 7.70968951 0.69339674 9.73310398 Y 0. 2.59855000 2.59855000 Y 2.59855000 0. 2.59855000 Y 2.59855000 2.59855000 0. A 0. 0. 0. B 2.59855000 2.59855000 2.59855000 I have asked for the wannier function only for one orbital (in the case for B atom p orbital) My case.wplotin looks like 3D ORTHO# mode O(RTHOGONAL)|N(ON-ORTHOGONAL) -1 1 -1 1 #x, y, z, divisor of orig 0 1 -1 1 #x, y, z, divisor of x-end -1 0 -1 1 #x, y, z, divisor of y-end -1 1 0 1 #x, y, z, divisor of z-end 20 20 20 0 0 0 # grid points and echo increments NO # DEP(HASING)|NO (POST-PROCESSING) WAN ANG LARGE # switch ANG|ATU|AU LARGE|SMALL 1 1# k-point, Wannier index When I ran write_wplotin case I got like below WF centre and spread1 ( -2.111410, 0.693397, -0.087996 ) 121.89828660 Sum of centres and spreads ( -2.111410, 0.693397, -0.087996 ) 121.89828660 So I set case.wplotin like above I try to adjust, but I did not get proper result. I am little bit confused here, Can you explain me in detail, such that I can proceed Thanking You, Elias Assmann On Tue, Apr 30, 2013 at 6:42 PM, Elias Assmann elias.assm...@gmail.comwrote: On 04/29/2013 06:52 PM, Swetarekha Ram wrote: But when I am trying to plot the wannier function, it is going out of the cell, and it is not proper also. Are you using `wplot’ to generate the Wannier plot? Writing a correct case.wplotin file can be a bit tricky. Could you post the wplotin and the positions of your Wannier functions? I have ran the example file. I got the result fine. Including plotting? Which example was that? And how to extract hopping parameter from this. Those are in case_hr.dat Elias -- Swetarekha Ram, Research Scholar, ___ 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] Reg: wannier
Dear Users, I am new to use wien2wannier. But I am getting some error like wannier90.x: command not found I have tried both for magnetic and non magnetic system. I have compiled the code, without any error. Can Any one tell how to solve this. -- Swetarekha Ram, Research Scholar, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
Re: [Wien] Reg: wannier
Thank you Prof. Peter Blaha I have got the wannier90.x Now, I can proceed further. On Tue, Mar 26, 2013 at 12:11 PM, Swetarekha Ram swetarekha...@gmail.comwrote: Dear Users, I am new to use wien2wannier. But I am getting some error like wannier90.x: command not found I have tried both for magnetic and non magnetic system. I have compiled the code, without any error. Can Any one tell how to solve this. -- Swetarekha Ram, Research Scholar, -- Swetarekha Ram, Research Scholar, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Reg:LDA+U
Dear Users, I am doing LDA+U calculation. I have done the spin-polarization calculation, by using the command runsp_lapw. After that I have edited the file case.indm and case.inorb for the LDA+U calculation. And by using the runsp_lapw -orb, I got the result fine. But I have a doubt that, is it necessary that each time we have to do the spin-polarization calculation before LDA+U ? OR Can we do the LDA+U calculation, after the run_lapw ? -- Swetarekha Ram, Research Scholar, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130310/85598641/attachment.htm
[Wien] reg: supercell calculation
Dear users, I am doing the super-cell calculation for the first time. Is it possible to create the super-cell of having the same space group as the parent structure. Suppose, I have the crystal structure of tetragonal symmetry. When I am creating the super-cell of 2*1*1 or 2*2*1, it is changing the space group tetragonal to the monoclinic type (P-P) In this case if I want my symmetry to be same (Tetragonal) in the super-cell, Is it possible to do in Wien2k. If, it is possible, then what should I do for the same. Thanking you. -- Swetarekha Ram, Research Scholar,
[Wien] Reg: Fermi surface plot
Dear WIEN2k users, I have asked my doubt previously, but still I have not got any reply. I need some suggestion for plotting 3D Fermi surface. I have generated the Fermi surface plot by using WIEN2k and saved as bxsf format using xcrysden. Can we use this bxsf file in other plotting option to generate the Fermi surface to improve the clarity of the figure as xcrysden has limited option. I have seen in some literature with nice Fermi surface ( Ref: PRB 83, 180403(R) (2011)). I am expecting some suggestion in this regard. Thanks in advance --Regards -- Swetarekha Ram, Research Scholar, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120905/6d502854/attachment.htm
[Wien] reg: Fermi surface plots
Dear WIEN2k users, I need some suggestion for plotting 3D Fermi surface. I have generated the Fermi surface plot by using WIEN2k and saved as bxsf format using xcrysden. Can we use this bxsf file in other plotting option to generate the Fermi surface to improve the clarity of the figure as xcrysden has limited option. I have seen in some literature with nice Fermi surface ( Ref: PRB 83, 180403(R) (2011)). Please suggest me in this regard. Thanks in advance --Regards -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120902/e034c8d5/attachment.htm
[Wien] reg: dHvA
Dear WIEN2k users, I am trying to use the SKEAF programme to calculate the de Haas?van Alphen frequencies from the band energy. I tried to explore the dHvA frequency. But I have some doubt. My system is cubic system. What actually I did: 1.Reading data from the bxsf file. 2. Number of interpolated k-points per single new cell side : 100 3. H-vector: a 4. Minimum allowed extremal Fermi surface : 0 (to allow all extremal frequencies) 5. set the parameters used for determining which orbits are multiple copies of one another and therefore should be averaged together: 0.01 (for default = 1%) 6. Maximum distance (fraction of RUC side length) between average coordinates for orbit averaging: 0.05 for default = 5% of RUC side lengths 7. Allow extremal orbits located near super-cell walls: n (no) After this I got the output as below : But I did not understand why it is repeating the results, and what is my actual frequency ? Can any one explain more details about this ? Previously I sent the same but I did not get any reply still. This time I am expecting some response. Thanking you -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120819/1fc1cae4/attachment.htm
[Wien] reg: dHvA affect
Dear WIEN2k users, I am trying to use the SKEAF programme to calculate the de Haas?van Alphen frequencies from the band energy. I tried to explore the dHvA frequency. But I have some doubt. My system is cubic system. What actually I did: 1.Reading data from the bxsf file. 2. Number of interpolated k-points per single new cell side : 100 3. H-vector: a 4. Minimum allowed extremal Fermi surface : 0 (to allow all extremal frequencies) 5. set the parameters used for determining which orbits are multiple copies of one another and therefore should be averaged together: 0.01 (for default = 1%) 6. Maximum distance (fraction of RUC side length) between average coordinates for orbit averaging: 0.05 for default = 5% of RUC side lengths 7. Allow extremal orbits located near super-cell walls: n (no) After this I got the output as below : But I did not understand why it is repeating the results, and what is my actual frequency ? Theta(deg),Phi(deg),Freq(kT),mstar(me),Curv(kTA2),Type(+e-h),NumOrbCopy 0.00, 90.00, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.00, 90.00, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.00, 90.00, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.00, 90.00, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.00, 90.00, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.00, 90.00, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.00, 90.00, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.00, 90.00, 8.106024E-02, 2.695113E-01, 2.948198E+01,-1.000, 48 0.00, 90.00, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.00, 90.00, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.00, 90.00, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.00, 90.00, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.00, 90.00, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.00, 90.00, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.00, 90.00, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.00, 90.00, 4.482265E-01, 2.110453E-01, 2.391982E+01, 1.000, 36 0.00, 90.00, 1.198341E+00, 2.021696E-01, 3.241156E+01, 1.000, 36 0.00, 90.00, 2.711308E+00, 5.360993E-01, 3.452623E+00,-1.000, 36 0.00, 90.00, 2.819064E+00, 9.334585E-01, 5.781226E+02, 1.000, 12 0.00, 90.00, 3.196647E+00, 4.017080E-01, -8.835686E+01, 1.000, 27 0.00, 90.00, 5.510299E+00, 7.560004E-01, 6.851951E+02,-1.000, 12 0.00, 90.00, 6.176008E+00, 5.662643E-01, 1.599401E+02,-1.000, 27 Can any one explain more details about this ? Previously I sent the same but I did not get any reply still. This time I am expecting some response. Thanking you -- Swetarekha Ram, Research Scholar, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120819/a11ddd6c/attachment.htm
[Wien] Reg: error in Lapw2
Dear Prof. Peter Blaha and Wien2k Users, I am running the WIEN2k for the position optimization. When I am using the command run_lapw -fc 1, after some iteration (nearly after 10 cycle) I am getting error like forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLine Source lapw2 004548BE l2main_ 893 l2main_tmp_.F lapw2 00469B7C MAIN__564 lapw2_tmp_.F lapw2 00403CBC Unknown Unknown Unknown libc.so.6 00342561D994 Unknown Unknown Unknown lapw2 00403BC9 Unknown Unknown Unknown stop error Can any one give suggestion to correct this error. -- Swetarekha Ram, Research Scholar, Dept. of Physics, IIT Hyderabad.
[Wien] reg:lapw2 error
Dear Sir (Laurence Marks) and wien2k users, Thank you for your reply. I am using WIEN2k_11.1 This is MSR1a not PORT. And after the 10th scf cycle I am getting the error. My compound is having 3-types of atom and for one atom I have position like this, X=0. Y=0.3500 Z=0.1470 Can you give any suggestion to remove the error(forrtl: severe (174): SIGSEGV, segmentation fault occurred) And in lapw2.error file I am getting error Error in LAPW2 Thanking You. -- Swetarekha Ram, Research Scholar,
[Wien] error in lapw1
Dear Prof. Peter Blaha and Wien2k Users, I was trying to compile WIEN2k_11 version in HPC redhat-5.6 with intel fortran compiler (composer_xe_2011_sp1.6.233) and with open mpi-1.4.3 version. I could able to compile with out any error. Now I am submitting trial job through the script. For the two atom systems it is running fine (Example TiC ), but when I am running more than two atom system I am getting error in lapw1. Here is my dayfile lapw1 -p (11:07:49) starting parallel lapw1 at Fri Mar 16 11:07:49 IST 2012 - starting parallel LAPW1 jobs at Fri Mar 16 11:07:49 IST 2012 running LAPW1 in parallel mode (using .machines) 2 number_of_parallel_jobs cn009(5) 0.126u 0.014s 0:00.70 18.5% 0+0k 0+0io 5pf+0w cn009(5) 0.130u 0.011s 0:00.30 46.6% 0+0k 0+0io 0pf+0w ** LAPW1 crashed! 0.286u 0.133s 0:07.64 5.3% 0+0k 0+0io 6pf+0w error: command /home/lapw1para lapw1.def failed stop error Can any one help me to rectify this error. -- Swetarekha Ram,
[Wien] REG: Fermi fermi velocity
Dear Prof. Blaha and Wien2k users, I am trying to calculate the Fermi surface properties, like Fermi velocity, conductivity and plasma frequency. Many people calculated these properties for each band, and they have reported the values (PRB,73(2006)205102.). I want to calculate the same properties. I am not able to calculate these properties. Can any one suggest me to calculate the above mentioned properties? -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120221/ea4badf8/attachment.htm
[Wien] Reg: fermi velocity
Dear Prof. Blaha and Wien2k users, I want to calculated the Plasma frequency, Fermi velocity and density of states for each band in different symmetry points of the Brillouin zone. Can any one help me to calculate these properties. I already asked this before, but I did not get any reply. I need help in this regards. -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120220/cb372686/attachment.htm
[Wien] Reg: Fermi velocity and plasma frequency
Dear Prof. Blaha and Wien2k users, I want to calculated the Plasma frequency, Fermi velocity and density of states for each band in different symmetry points of the Brillouin zone. Can any one help me to calculate these properties. -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120217/f2584280/attachment.htm
[Wien] Reg: Bader analysis
Dear Prof. Blaha and Wien2k users, I ma tyring to do the bader analysis by using the the script x aim
[Wien] Reg: 2D Fermisurface plots
Dear Prof. Blaha and Wien2k users, Can any one help me how to plot 2D Fermi surface. My system is the cubic system, so I am using the the script sc_fs_mesh as available in wien2k. I tried according to the manual, but I have the doubt, that how to give x-len and y-len on the top of the case.spaghetti_ene file. I have seen the previous mailing list, where some people asked the same doubt. According to those mail explanation , I am thinking my x-len = 0.33907, But what about my y-len value? If I am taking the x-len and y-len values = 0.33907 like below , I am getting error: 16, 11, 0.33907,?, 31,21,0,0 error reading file. Propably wrong mesh Here I am attaching the few lines of my case.spaghetti_ene and the case.klist file, and my case.klist file is like 1000 60 1.00-7.00 1.50 16 11 2001 60 1.00 3002 60 1.00 4003 60 1.00 5004 60 1.00 6005 60 1.00 7006 60 1.00 8007 60 1.00 9008 60 1.00 10009 60 1.00 1100 10 60 1.00 1200 11 60 1.00 1300 12 60 1.00 1400 13 60 1.00 1500 14 60 1.00 and case.spaghetti_ene file is like 0.0 0.0 0.0 0.0 -32.92302 0.0 0.0 0.02826 0.02826 -32.92296 0.0 0.0 0.05651 0.05651 -32.92281 0.0 0.0 0.08477 0.08477 -32.92257 0.0 0.0 0.11303 0.11303 -32.92229 0.0 0.0 0.14128 0.14128 -32.92193 0.0 0.0 0.16953 0.16953 -32.92155 0.0 0.0 0.19779 0.19779 -32.92117 0.0 0.0 0.22604 0.22604 -32.92081 0.0 0.0 0.25430 0.25430 -32.92050 0.0 0.0 0.28256 0.28256 -32.92027 0.0 0.0 0.31081 0.31081 -32.92012 0.0 0.0 0.33907 0.33907 -32.92005 0.02826 0.02826 0.0 0.62165 -32.92291 0.02826 0.02826 0.02826 0.64991 -32.92285 0.02826 0.02826 0.05651 0.67816 -32.92271 0.02826 0.02826 0.08477 0.70642 -32.92249 0.02826 0.02826 0.11303 0.73468 -32.92218 0.02826 0.02826 0.14128 0.76293 -32.92184 0.02826 0.02826 0.16953 0.79119 -32.92146 0.02826 0.02826 0.19779 0.81944 -32.92108
[Wien] Reg:structure generation
Dear Prof. Blaha and Wien2k users, I want to generate structure file for LaRhSi3 compounds. This compound is a noncentrosymmetric system. And *2 formula unit per cell*. But when I am generating the structure, I am getting *one formula unit per cel*l. For this what should I do ? Please help me in this regard ? Here I am writing structural details. This is having a space group I4mm(107), lattice parameter a= 4.27 A^0, c=9.8292 A^0 Atomic position of La = 0, 0, 00265 Rh = 0,0, 0.65771 Si1=0,0,0.41350 Si2=0,0.5,0.26503 -- Swetarekha Ram, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120208/f74e7191/attachment.htm
