[Wien] Unable to run spin-orbit calculation for non-spin cases
Dear wien2k users, I am interested to carryout the spin-orbit coupling for non-spin polarized systems. For these case, I run few systems like Bi2Se3, Au etc. where I could run them normally in spin-polarized mode. But after editing the .inso file when I run the calculation with run_lapw -so or run_lapw -so -cc 0.001, it shows the error as shown below. Hope there is someone who is well familiar with the calculation of spin-orbit couplings and help me out. LAPW0 END LAPW1 END LAPWSO END L2main - QTL-B Error stop error Thanks in advance -- M. P. Ghimire -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120307/763327d5/attachment.htm
[Wien] dstart
Hello!! My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of MT-sphere . I do the all suggestions :I tryed to increase the Rmt taking into account the no overlapping of spheres, also I decrease the core seperation energy ( I fixed it at -9 Ry), but the problem still . The file case.struct is the following: InSe R LATTICE,NONEQUIV.ATOMS: 4166_R-3m MODE OF CALC=RELA unit=ang 7.558908 7.558908 47.847885 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.1114 Y=0.1114 Z=0.1114 MULT= 2 ISPLIT= 4 -2: X=0.8886 Y=0.8886 Z=0.8886 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.8281 Y=0.8281 Z=0.8281 MULT= 2 ISPLIT= 4 -3: X=0.1719 Y=0.1719 Z=0.1719 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.6165 Y=0.6165 Z=0.6165 MULT= 2 ISPLIT= 4 -4: X=0.3835 Y=0.3835 Z=0.3835 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0-1 0. -1 0 0 0. 0-1 0 0. 4 0-1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0-1 0. 0-1 0 0. -1 0 0 0. 6 0 0 1 0. 0 1 0 0. 1 0 0 0. 7 0 1 0 0. 0 0 1 0. 1 0 0 0. 8 0 0 1 0. 1 0 0 0. 0 1 0 0. 9 0 1 0 0. 1 0 0 0. 0 0 1 0. 10 1 0 0 0. 0 0 1 0. 0 1 0 0. 11 1 0 0 0. 0 1 0 0. 0 0 1 0. 12 Can you help me please! Thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120307/dd673b3b/attachment.htm
[Wien] dstart
You have probably confused Angstroms and Bohr units, your In-Se distance is 1.54 Angstroms (do x nn then read case.outputnn). 2012/3/7 ben amara imen imen.benamara5 at gmail.com: Hello!! ? My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of MT-sphere . I do the all suggestions :I tryed to increase the Rmt taking into account the no overlapping of spheres,? also I decrease the core seperation energy ( I fixed it at -9 Ry), but the problem still . The file case.struct is the following: InSe R?? LATTICE,NONEQUIV.ATOMS: 4166_R-3m MODE OF CALC=RELA unit=ang ? 7.558908? 7.558908 47.847885 90.00 90.00120.00 ATOM? -1: X=0. Y=0. Z=0. ? MULT= 1? ISPLIT= 4 In NPT=? 781? R0=0.1000 RMT=??? 1.4000?? Z: 49.0 LOCAL ROT MATRIX:??? 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM? -2: X=0.1114 Y=0.1114 Z=0.1114 ? MULT= 2? ISPLIT= 4 ? -2: X=0.8886 Y=0.8886 Z=0.8886 In NPT=? 781? R0=0.1000 RMT=??? 1.4000?? Z: 49.0 LOCAL ROT MATRIX:??? 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM? -3: X=0.8281 Y=0.8281 Z=0.8281 ? MULT= 2? ISPLIT= 4 ? -3: X=0.1719 Y=0.1719 Z=0.1719 Se NPT=? 781? R0=0.5000 RMT=??? 1.2000?? Z: 34.0 LOCAL ROT MATRIX:??? 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM? -4: X=0.6165 Y=0.6165 Z=0.6165 ? MULT= 2? ISPLIT= 4 ? -4: X=0.3835 Y=0.3835 Z=0.3835 Se NPT=? 781? R0=0.5000 RMT=??? 1.2000?? Z: 34.0 LOCAL ROT MATRIX:??? 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ? 12? NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. ?0-1 0 0. ?0 0-1 0. ?? 1 -1 0 0 0. ?0 0-1 0. ?0-1 0 0. ?? 2 ?0-1 0 0. -1 0 0 0. ?0 0-1 0. ?? 3 ?0 0-1 0. -1 0 0 0. ?0-1 0 0. ?? 4 ?0-1 0 0. ?0 0-1 0. -1 0 0 0. ?? 5 ?0 0-1 0. ?0-1 0 0. -1 0 0 0. ?? 6 ?0 0 1 0. ?0 1 0 0. ?1 0 0 0. ?? 7 ?0 1 0 0. ?0 0 1 0. ?1 0 0 0. ?? 8 ?0 0 1 0. ?1 0 0 0. ?0 1 0 0. ?? 9 ?0 1 0 0. ?1 0 0 0. ?0 0 1 0. ? 10 ?1 0 0 0. ?0 0 1 0. ?0 1 0 0. ? 11 ?1 0 0 0. ?0 1 0 0. ?0 0 1 0. ? 12 Can you help me please! Thanks in advance ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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] lstart
Hello!! My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of MT-sphere . I do the all suggestions :I tryed to increase the Rmt taking into account the no overlapping of spheres, also I decrease the core seperation energy ( I fixed it at -9 Ry), but the problem still . The file case.struct is the following: InSe R LATTICE,NONEQUIV.ATOMS: 4166_R-3m MODE OF CALC=RELA unit=ang 7.558908 7.558908 47.847885 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.1114 Y=0.1114 Z=0.1114 MULT= 2 ISPLIT= 4 -2: X=0.8886 Y=0.8886 Z=0.8886 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.8281 Y=0.8281 Z=0.8281 MULT= 2 ISPLIT= 4 -3: X=0.1719 Y=0.1719 Z=0.1719 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.6165 Y=0.6165 Z=0.6165 MULT= 2 ISPLIT= 4 -4: X=0.3835 Y=0.3835 Z=0.3835 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0-1 0. -1 0 0 0. 0-1 0 0. 4 0-1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0-1 0. 0-1 0 0. -1 0 0 0. 6 0 0 1 0. 0 1 0 0. 1 0 0 0. 7 0 1 0 0. 0 0 1 0. 1 0 0 0. 8 0 0 1 0. 1 0 0 0. 0 1 0 0. 9 0 1 0 0. 1 0 0 0. 0 0 1 0. 10 1 0 0 0. 0 0 1 0. 0 1 0 0. 11 1 0 0 0. 0 1 0 0. 0 0 1 0. 12 Can you help me please! Thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120307/d422f577/attachment.htm
[Wien] spin density
Yes you can do it using lapw5. Here is a typical case.in5 file: top of file: case.in5 0 0 0 1 # origin of plot: x,y,z,denominator 1 1 0 1 # x-end of plot 0 0 1 2 # y-end of plot 3 3 3 # x,y,z nshells (of unit cells) 100 100 # nx,ny RHO SUB ANG VAL NODEBUG # ANG/ATU, VAL/TOT, DEBUG/NODEBUG NONORTHO # optional line: ORTHO|NONORTHO --- bottom of file At line 6, put SUB after RHO and you it will do the difference between spin-up and down densities. For more details look at page 120 of the WIEN2k userguide. Regards Xavier On 03/07/2012 04:48 PM, kangbugy at lycos.co.kr wrote: dear users. I have a simple question. I want to draw a spin density plot using Wien2k. Can I draw it? Is there the method in this program? Thank you for your reply, in advance. by Aaron J. ___ 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/20120307/5650cb2b/attachment.htm
[Wien] lstart
The problem is not here. You have a problem in your structure file. I remind you that in the case of a rhombohedral system, you should use the hexagonal lattice parameters and the rhombohedral coordinates. For the moment, the structure you have generated contains very very short In-Se distances (1.54 angstr?m). Such distances are not reasonable between In and Se ... As a consequence you have very small RMT(In) = 1.4 bohr! It should be definitely bigger for Indium. Check carefully your structure file and check the bond distances in the case.outputnn file. You will avoid problems such as the present one. Regards Xavier On 03/07/2012 02:57 PM, ben amara imen wrote: Hello!! My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of MT-sphere . I do the all suggestions :I tryed to increase the Rmt taking into account the no overlapping of spheres, also I decrease the core seperation energy ( I fixed it at -9 Ry), but the problem still . The file case.struct is the following: InSe R LATTICE,NONEQUIV.ATOMS: 4166_R-3m MODE OF CALC=RELA unit=ang 7.558908 7.558908 47.847885 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.1114 Y=0.1114 Z=0.1114 MULT= 2 ISPLIT= 4 -2: X=0.8886 Y=0.8886 Z=0.8886 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.8281 Y=0.8281 Z=0.8281 MULT= 2 ISPLIT= 4 -3: X=0.1719 Y=0.1719 Z=0.1719 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.6165 Y=0.6165 Z=0.6165 MULT= 2 ISPLIT= 4 -4: X=0.3835 Y=0.3835 Z=0.3835 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0-1 0. -1 0 0 0. 0-1 0 0. 4 0-1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0-1 0. 0-1 0 0. -1 0 0 0. 6 0 0 1 0. 0 1 0 0. 1 0 0 0. 7 0 1 0 0. 0 0 1 0. 1 0 0 0. 8 0 0 1 0. 1 0 0 0. 0 1 0 0. 9 0 1 0 0. 1 0 0 0. 0 0 1 0. 10 1 0 0 0. 0 0 1 0. 0 1 0 0. 11 1 0 0 0. 0 1 0 0. 0 0 1 0. 12 Can you help me please! Thanks in advance ___ 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/20120307/75dabbf5/attachment.htm
