[Wien] Projected bulk bandstructure
Dear all, In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is (110), a very tedious way to get bulk projected band structure is first to discretize (001) direction with a quite small interval, then do a bunch of bulk band structure calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface. I am wondering there is some other easier way for me to do that, or some program already implemented in Wien2k for this purpose? Thanks so much.Wenmei Ming -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110404/a3c01db2/attachment.htm
[Wien] Projected bulk bandstructure
You would use the fat band representation and specify the surface atoms and s,p or d-character. This will show you bands which have large character at the surface. As next step you repeat that for other atoms. The partial charges of a surface state decay rapidly into the bulk and the corresponding band should not have much (any) character of the central planes, while a bulk state usually is big every where or has some oszillations. Finally you may inspect the suspect surface state directly in the case.qtl file and check the decainig charges into the bulk (or even plot them as function of layers). Am 04.04.2011 03:48, schrieb MingWenmei: Dear all, In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is (110), a very tedious way to get bulk projected band structure is first to discretize (001) direction with a quite small interval, then do a bunch of bulk band structure calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface. I am wondering there is! some other easier way for me to do that, or some program already implemented in Wien2k for this purpose? Thanks so much. Wenmei Ming ___ 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: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Hi
I guess you are facing the problem that I noted in the mailing list on march 29th. Please look for: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014424.html and http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-March/014426.html Best regards, Ulrich Wedig On 04/03/2011 10:42 AM, Rajagopalan Mathrubutham wrote: Dear Dr Blaha, Greeting from Rajagopalan Chennai I have a quad core system with 16 GB RAM I am able to run the parallel job in the system When I am trying to plot DOS I face some problem namely the case.vector file is missing If I run with out parallesation I am able to plot Kindly tell me how to solve this problem Regards and greetings Rajagopalan Dr.M.Rajagopalan Emeritus Scientist ( CSIR ) Crystal Growth Centre Anna University Chennai 600 025, India Phone + 091- 44- 22213023 (R) + 091 -44- 22359208 (O) Cell 9790714283 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Dr. Ulrich Wedig Tel. 0711/6891535 Max-Planck-Institut fuer Festkoerperforschung FAX 0711/6891502 Heisenbergstr. 1 70569 Stuttgart U.Wedig at fkf.mpg.de -
[Wien] MPI Strategy
Please read the doku about parallelization in the WIEN2k usersguide. mpi-parallelization is NOT done over k-points. mpi-parallelization is useful ONLY for bigger cases, where big depends on your machine, accuracy and number of processes you want to use. Typically, the blocksize of an mpi-block should still be at least 1500x1500, better a bit larger. If your matrix size is 1, you may use up to 6x6=36 (or 6x4=24 in your case) cores, which gives you 1/6 as blocksize. Probably scaling becomes already problematic ... If your matrix size is smaller/bigger, you have to adjust the number of cores which are useful. Eventually, mpi-parallelization is NOT useful at all. When you say: This machine does not allow passwordless ssh what exactly do you mean by that ?? I guess you have to use a queuing system ?? Which one ?? Could it be, that ssh is blocked interactively, but it works fine within a batch-job ? Sometimes, rsh works within batch-jobs,... You need to have some doku or some expert on the specific machine. I'm pretty confident that there are rather simple ways to overcome any restrictions due to a special sysadmin-setup, but most one needs to know all kinds of details and testing ... Am 01.04.2011 14:05, schrieb David Tompsett: Dear All, I have recently moved my Wien2k calculations to a new machine (Hector in the UK). This machine does not allow passwordless ssh and therefore disables the k-point parallel part of Wien2k. I therefore want to clarify some points about how MPI (chiefly lapw1_mpi) works in Wien2k. If I run a calculation with say 5 k-points using 5 nodes that each have 24 cores, then will the MPI call of lapw1_mpi split the 5 k-points over the 5 nodes? Or will it simply run the k-points one at a time, using all 120 cores for each one? Is there any documentation I can read about the MPI parallel strategy more generally? Many thanks, David Tompsett. ___ 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: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] increase NGAU
Thanks a lot for your quick reply. I will guess the NGAU and recompile. Concerning the error message: by default the program generates the LM-list up to LMMAX=6. The calculations then runs without any problem. When i am increasing the LMMAX=7 or above i receive the error message below. Interestingly this error message was posted before: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011579.html. Here exactly the same values for L and M are listed. I would be thankful for expanation on this point. Thanks, Lisa In principle you have to test it and increase it eventually a couple of times. However, I'm a bit surprised that the problem happens for L=4 ??? Am 03.04.2011 11:50, schrieb Lisa.Siggelkow at lrz.tu-muenchen.de: Dear Wien2k users, i am using Wien2k_10.1 and at the moment i am performing calculations concerning Bader's AIM. As i have the impression, that the charge density calculated could be better, i increased the default LM-list up to LMMAX=8. I obtain an error message: Error in LAPW1 'ATPAR' - more than NGAU gaunts 'ATPAR' - NGAU, L0, LP, LL,M, MP, MM 'ATPAR' - 2350,4,4,4, -1,3, -4, telling me to increase NGAU in param.inc and to recompile afterwards. My problem is now, that i do not know to which value i should increase NGAU? Could you instruct me how to calculate this? And where do i find the value of 'ATPAR'? I would appreciate any help on this topic, thanks a lot, Lisa Siggelkow Department Chemie TU M?nchen ___ 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] wien2k and surfaces
Dear all, Some questions to whom may concern. 1)I'm trying to do calculations of one atom (or two atoms, etc) on a surface but I'm not success. Can wien2k do calculations with one atom or two atoms on a surface (vac+substrate) as for example VASP's program do?. I guess not, but anyone can confirm that?. If yes, anyone knows a reference? 2) I'm success on doing one layer on a surface calculations as it is well explained in Wien2k's guide, for my case, by using two different atoms. But... Can wien2k include spin-orbit coupling for this two atoms by using two different magnetization directions?. I guess not, because lapwso seems to work just with one magnetization directions. Can anyone confirm? 3) How different could be the calculations between those using the -in1orig and -in1new (the default) option? It is just that I m getting good charge convergence calculations by using the -in1org option, otherwise the scf process stops after first scf (i.e. wien2k cannot print out the new case.in1 file I m not sure the criteria used by wien2k in that case) Can these calculations include some inner error not warned by the filters of Wien2k? . 4) Is it normal that scf stops (with -in1orig option) at the 7 or 9 cycle, for example, without errors and without charge convergence yet obtained? Many thanks in advance for your reply, Regards, C?sar de la Fuente. PS: The wien2k version is the last one and it is compiled with ifort 12.0.084 by using -O1 as optimization option (ifort 12 still having bugs)
[Wien] wien2k and surfaces
On Mon, Apr 4, 2011 at 12:13 PM, C?sar de la Fuente cesar at unizar.es wrote: Dear all, Some questions to whom may concern. 1)I'm trying to do calculations of one atom (or two atoms, etc) on a surface but I'm not success. Can wien2k do calculations with one atom or two atoms on a surface (vac+substrate) as for example VASP's program do?. I guess not, but anyone can confirm that?. If yes, anyone knows a reference? It can do this easily, see the publication list (many references) 2) I'm success on doing one layer on a surface calculations as it is well explained in Wien2k's guide, for my case, by using two different atoms. But... Can wien2k include spin-orbit coupling for this two atoms by using two different magnetization directions?. I guess not, because lapwso seems to work just with one magnetization directions. Can anyone confirm? 3) How different could be the calculations between those using the -in1orig and -in1new (the default) option? It is just that I m getting good charge convergence calculations by using the -in1org option, otherwise the scf process stops after first scf (i.e. wien2k cannot print out the new case.in1 file I m not sure the criteria used by wien2k in that case) Can these calculations include some inner error not warned by the filters of Wien2k? . -in1new is (my opinion) obsolete 4) Is it normal that scf stops (with -in1orig option) at the 7 or 9 cycle, for example, without errors and without charge convergence yet obtained? Many thanks in advance for your reply, Regards, C?sar de la Fuente. PS: The wien2k version is the last one and it is compiled with ifort 12.0.084 by using -O1 as optimization option (ifort 12 still having bugs) ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
[Wien] intraband contribution for optical calculation
Try the CPC paper from Ambrosch+Sofo as mentioned in the UG (optics) I'm interested in the intraband contribution for optical calculation. so if someone knows a good reference/documentation about this, please advise. -- - 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] Projected bulk bandstructure
You have to do this manually. Plot the bulk bands in the desired plane/direction, but with different k-z values. This should allow you to define the projections. Am 04.04.2011 18:36, schrieb MingWenmei: Hi Pblaha, Thank you so much for you immediate reply. I want to put together the slab band structure and corresponding bulk band structure, and then compare the two. If there appears some extra bands other than the well-defined bulk bands, we may perceive these extra bands are closely related to the surface structure from the slab. Then my question is: how I do the 2D-projected bulk band structure, since in wien2k the available band structure plot is basically 3-D plot(in the sense you should specify the k-points in (kx,ky,kz) form). Thanks for sharing some experience. Wenmei Ming Date: Mon, 4 Apr 2011 08:33:25 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Projected bulk bandstructure You would use the fat band representation and specify the surface atoms and s,p or d-character. ! ; This will show you bands which have large character at the surface. As next step you repeat that for other atoms. The partial charges of a surface state decay rapidly into the bulk and the corresponding band should not have much (any) character of the central planes, while a bulk state usually is big every where or has some oszillations. Finally you may inspect the suspect surface state directly in the case.qtl file and check the decainig charges into the bulk (or even plot them as function of layers). Am 04.04.2011 03:48, schrieb MingWenmei: Dear all, In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is (110), a very tedious way to get bulk projected band structure is first t! o discretize (001) direction with a quite small interval, then do a bu nch of bulk band structure calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface. I am wondering there is! some other easier way for me to do that, or some program already implemented in Wien2k for this purpose? Thanks so much. Wenmei Ming ___ 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: +43-1-58801-15671 FAX: +43-1-58801-1569! 8 Email: blaha at theochem.tuwien.ac.at WWW: 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 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] convert
Dear Wien2k Users, I need to describe other symmetries with P lattice type ( P lattice type can support all primitive lattices except Hexagonal symmetry). Is it necessary to convert position of atoms for this goal or not? If your answer is YES how? Sincerely Mahdi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110404/4eff4358/attachment.htm
