[Wien] Invitation to connect on LinkedIn
LinkedIn Ram Kumar Thapa requested to add you as a connection on LinkedIn: -- Saeid, I'd like to add you to my professional network on LinkedIn. - Ram Kumar Accept invitation from Ram Kumar Thapa http://www.linkedin.com/e/hkdd2o-gz7rawrp-6j/77q4aLF8a-dbNmmcGlp90DOvAVARfBOcUAZW3ymqWXObQhS/blk/I180058726_130/6lColZJrmZznQNdhjRQnOpBtn9QfmhBt71BoSd1p65Lr6lOfP0PclYSczsUdj0Me359bP8Vm5hRqlhJbPsPdj0QcPwMcjoLrCBxbOYWrSlI/EML_comm_afe/?hs=falsetok=2YpON6QvP-mR81 View invitation from Ram Kumar Thapa http://www.linkedin.com/e/hkdd2o-gz7rawrp-6j/77q4aLF8a-dbNmmcGlp90DOvAVARfBOcUAZW3ymqWXObQhS/blk/I180058726_130/c3cNnPoOdPwRc30UckALqnpPbOYWrSlI/svi/?hs=falsetok=37T9iz-3L-mR81 -- Why might connecting with Ram Kumar Thapa be a good idea? Ram Kumar Thapa's connections could be useful to you: After accepting Ram Kumar Thapa's invitation, check Ram Kumar Thapa's connections to see who else you may know and who you might want an introduction to. Building these connections can create opportunities in the future. -- (c) 2012, LinkedIn Corporation -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/6b0aac74/attachment.htm
[Wien] Some confirmation regarding SO calculation
Dear WIEN 2K users and Dr Blaha, I am a regular WIEN2K user. Off late I have started doing spin orbit (SO) calculation of an element. And I want some small confirmation here. For this I have done the normal SR calculation. After this, in order to include SO effect I invoke the command initso_lapw and generate the case.inso file by agreeing for default settings for ecverything except when it asks to Add RLO for NONE, ALL, CHOOSE elements ? (N/a/c) and for this I select a. This is how I created inso file. And at the same time I observed that in the case.in1 file emax has changed from default 2.5 to 5. This is the default setting for initso_lapw. Now in order to run SO calculation I invoke the command run_lapw -so -ec 0.1. And this is how I did the calculation at one particular value of emax. Now I am not very clear that if I have to include large spin orbit effect (more than 5 Ry, for which maximum recommended value is 10 Ry), should I change the emax in case.in1 file only or in case.inso file also as I guess emax in case.inso file is for printing purpose only.If not so then what is its purpose. I am really sorry for bothering but I just want to confirm this before going ahead. Thank you very much in advance for your attention and time. V. Mishra -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/b196a87d/attachment.htm
[Wien] Some confirmation regarding SO calculation
You cannot expect unique answers. All this may depend on the system AND on the properties you are interesting. Adding RLO: There is a good reason why N (NO) is the default for initso. RLOs are mainly usefull for elements with semicore p-states ( do you have them ??) and for TOTAL ENERGIES. EMAX in case.in1: This is similar as above: For a bandstructure or DOS emax=5 will be sufficient in most cases. For E-tot (volume optimization, or comparison of two structures) it may not be enough. Emax in case.inso is only for printint (or DOS). In the end it is always the same:TEST it yourself for your specific system and propertiy. Am 29.02.2012 13:23, schrieb Vinayak Mishra: Dear WIEN 2K users and Dr Blaha, I am a regular WIEN2K user. Off late I have started doing spin orbit (SO) calculation of an element. And I want some small confirmation here. For this I have done the normal SR calculation. After this, in order to include SO effect I invoke the command initso_lapw and generate the case.inso file by agreeing for default settings for ecverything except when it asks to Add RLO for NONE, ALL, CHOOSE elements ? (N/a/c) and for this I select a. This is how I created inso file. And at the same time I observed that in the case.in1 file emax has changed from default 2.5 to 5. This is the default setting for initso_lapw. Now in order to run SO calculation I invoke the command run_lapw -so -ec 0.1. And this is how I did the calculation at one particular value of emax. Now I am not very clear that if I have to include large spin orbit effect (more than 5 Ry, for which maximum recommended value is 10 Ry), should I change the emax in case.in1 file only or in case.inso file also as I guess emax in case.inso file is for printing purpose only.If not so then what is its purpose. I am really sorry for bothering but I just want to confirm this before going ahead. Thank you very much in advance for your attention and time. V. Mishra ___ 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] problem in making case.vectorup_1
Dear all, I use Wien2k 10.0, Mkl 10.2.5.035 Ifort 11.1 on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi I study a fcc bulk, It is a complex system and also spin polarized then I have lapw1c up and lapw1c dn I use the command runsp_lapw -it -in1new 3 -cc 0.1 -p I compiled my Wien2k and I can run the case without parallel great but the problem happens when I have parallel run it crashes at lapw2 because it can not find case.energyup_1 I checked to see what is going I checked before the run testpara_lapw : ok then I saw it makes following files case.klist_1 dnlapw1_1.def uplapw1_1.def case.klist_2 dnlapw1_2.def uplapw1_2.def case.klist_3 dnlapw1_3.def uplapw1_3.def case.klist_4 dnlapw1_4.def uplapw1_4.def but instead of making case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; the same for dn it only makes case.vectorup case.vectordn, later only case.energyup case.energydn then, at the moment of lapw2 it looks for case.energyup_1 and it can not find it , so it crashes As vector files are scratch files, what do you think about my problem and how I can solve it? Thanks in advance Saba Khosh ps as I do not have a memory shared then during compile I said this option no -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/d1698586/attachment.htm
[Wien] problem in making case.vectorup_1
Did you make a.machines file ? Please read the UG. Am 29.02.2012 14:13, schrieb Saba k: Dear all, I use Wien2k 10.0, Mkl 10.2.5.035 Ifort 11.1 on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi I study a fcc bulk, It is a complex system and also spin polarized then I have lapw1c up and lapw1c dn I use the command runsp_lapw -it -in1new 3 -cc 0.1 -p I compiled my Wien2k and I can run the case without parallel great but the problem happens when I have parallel run it crashes at lapw2 because it can not find case.energyup_1 I checked to see what is going I checked before the run testpara_lapw : ok then I saw it makes following files case.klist_1dnlapw1_1.defuplapw1_1.def case.klist_2dnlapw1_2.defuplapw1_2.def case.klist_3dnlapw1_3.defuplapw1_3.def case.klist_4dnlapw1_4.defuplapw1_4.def but instead of making case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; the same for dn it only makes case.vectorup case.vectordn, later only case.energyup case.energydn then, at the moment of lapw2 it looks for case.energyup_1 and it can not find it , so it crashes As vector files are scratch files, what do you think about my problem and how I can solve it? Thanks in advance Saba Khosh ps as I do not have a memory shared then during compile I said this option no ___ 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] problem in making case.vectorup_1
Thank you for the answer, for sure I made the machine file according to the UG. this is my .machines granularity:1 1:localhost 1:localhost 1:localhost 1:localhost then, as I mentioned testpara_lapw worked properly still you think it is the problem of machine files? if yes I would real the userguide again and thanks for your attention. On Wed, Feb 29, 2012 at 3:17 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Did you make a.machines file ? Please read the UG. Am 29.02.2012 14:13, schrieb Saba k: Dear all, I use Wien2k 10.0, Mkl 10.2.5.035 Ifort 11.1 on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi I study a fcc bulk, It is a complex system and also spin polarized then I have lapw1c up and lapw1c dn I use the command runsp_lapw -it -in1new 3 -cc 0.1 -p I compiled my Wien2k and I can run the case without parallel great but the problem happens when I have parallel run it crashes at lapw2 because it can not find case.energyup_1 I checked to see what is going I checked before the run testpara_lapw : ok then I saw it makes following files case.klist_1dnlapw1_1.**defuplapw1_1.def case.klist_2dnlapw1_2.**defuplapw1_2.def case.klist_3dnlapw1_3.**defuplapw1_3.def case.klist_4dnlapw1_4.**defuplapw1_4.def but instead of making case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; the same for dn it only makes case.vectorup case.vectordn, later only case.energyup case.energydn then, at the moment of lapw2 it looks for case.energyup_1 and it can not find it , so it crashes As vector files are scratch files, what do you think about my problem and how I can solve it? Thanks in advance Saba Khosh ps as I do not have a memory shared then during compile I said this option no __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://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/20120229/c6e98d54/attachment.htm
[Wien] Lapw1
Hello! i'm trying to determine the electronic structure of my compound, but when I run the SCF, i get the following error: Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -200.0 E-top -200.0 knowing that the file* in1* is the following: WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 0 1 -6.87 0.001 STOP 0 2 -1.09 0.002 CONT 0 20.30 0.000 CONT 0 00.30 0.000 CONT 0 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.02 0.002 CONT 0 00.30 0.000 CONT 0 10.30 0.000 CONT 0 K-VECTORS FROM UNIT:4 -11.0 2.5 302 emin/emax/nband #red What can i do ?? Can you help me please and thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/6e044f83/attachment.htm
[Wien] Wien2k_11 ORB execution
Dear Prof. Blaha, I've just re-started the calculations by using a different directory but with same in- and in*c-files !!!, and NOW the ORB-prog is working fine. ( of course without recompiling the soft as you suggested, but without doing any different configuration). To be honest, I don't understand what it was wrong But now, it works. Thanks for your support. C?sar N.B. I've noticed sometimes that I have to run the calculations twices when I start the runsp_lapw form w2web to get the right flags. Maybe it should be related with my previous problem, or it could be a local configuration problem of my system. I know how to avoid it. -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: lunes, 27 de febrero de 2012 9:04 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Wien2k_11 ORB execution There is nothing to recompile if there is no error ! Bad compilation results in an error, but not in running a scf cycle without the orb program. In runsp script one can read, that when -orb is specified, it max jump over the orb step when either case.inorb is not present, or case.dmatup/dn is not present or empty !!! or -orbc is specified instead ! Am 27.02.2012 08:58, schrieb Cesar: Yes i have it. The most strange is that lapw1 includes the orb flag, as usual in orb calculation, but the orb program is apparently not running. I remark the word apparently because the the scf Ends without any error. N.B. I ve done orb calculations in other systems and orb program runs always after lapw0, and lapw1 has orb flag active during these calculations. I m thinking to recompile all again and see if it is fixed. If not fixed i will submit you full report. Cesar El 24/02/2012, a las 20:46, Peter Blahapblaha at theochem.tuwien.ac.at escribi?: Could it be that you do not have a case.inorb file Am 24.02.2012 17:07, schrieb Cesar: Ok. Thank you. Yes, I guess sometimes It is difficult to send us a correct reply without sending you a full report. First, I will repeat eece calculations without mixing orb and eece flags. I did not see this information in the wien2k guide, so I was doing wrong the eece calculation. If i still having problems i will submit you a complet report and include the calculation with orb flag only, where aparently orb program is not executed after lapw0 (when you check the status of scf process) but the scf convergence is obtained. SincerelyCesar El 24/02/2012, a las 15:41, Laurence MarksL-marks at northwestern.edu escribi?: Can you please try and send your question again, explaining a bit more. I am not sure that anyone can currently help as it is not clear exactly what you are asking. N.B., you cannot run orb and eece at the same t ime. N.N.B., did you setup the input files for orb and eece? If you did not then they won't run. On Fri, Feb 24, 2012 at 5:09 AM, C?sar de la Fuentecesar at unizar.es wrote: To whom may concern, I m using wien2k_11 and after selecting the orb option for a regular run_sp_lapw I have never seen the execution of the orb program after lapw0 (as other times), but lapw1 is still having the flag -orb active. In fact, run_sp_lapw finish correctly without having any apparently error and without running orb program somehow. Is it normal? I am comment you that because I m having a lapw0 error during first cycle when I activate the flags -eece and -orb together in run_sp_lapw from w2web, and I guess it is because the orb program is not running during self consistent cycles. Many thanks in advance for your comments. Dr. C?sar de la Fuente ___ Wien mailing list Wien at ze us.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 mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://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
[Wien] problem in making case.vectorup_1
Can you do: ssh localhost and get logged in without password ?? Am 29.02.2012 16:02, schrieb Samaneh J: Thank you for the answer, for sure I made the machine file according to the UG. this is my .machines granularity:1 1:localhost 1:localhost 1:localhost 1:localhost then, as I mentioned testpara_lapw worked properly still you think it is the problem of machine files? if yes I would real the userguide again and thanks for your attention. On Wed, Feb 29, 2012 at 3:17 PM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: Did you make a .machines file ? Please read the UG. Am 29.02.2012 14:13, schrieb Saba k: Dear all, I use Wien2k 10.0, Mkl 10.2.5.035 Ifort 11.1 on OS suse11.3, cpu : Intel quad 64 bit, I don't use mpi I study a fcc bulk, It is a complex system and also spin polarized then I have lapw1c up and lapw1c dn I use the command runsp_lapw -it -in1new 3 -cc 0.1 -p I compiled my Wien2k and I can run the case without parallel great but the problem happens when I have parallel run it crashes at lapw2 because it can not find case.energyup_1 I checked to see what is going I checked before the run testpara_lapw : ok then I saw it makes following files case.klist_1dnlapw1_1.__defuplapw1_1.def case.klist_2dnlapw1_2.__defuplapw1_2.def case.klist_3dnlapw1_3.__defuplapw1_3.def case.klist_4dnlapw1_4.__defuplapw1_4.def but instead of making case.vectorup_1, case.vectorup_2, case.vectorup_3, case.vectorup_4; the same for dn it only makes case.vectorup case.vectordn, later only case.energyup case.energydn then, at the moment of lapw2 it looks for case.energyup_1 and it can not find it , so it crashes As vector files are scratch files, what do you think about my problem and how I can solve it? Thanks in advance Saba Khosh ps as I do not have a memory shared then during compile I said this option no _ Wien mailing list Wien at zeus.theochem.tuwien.ac.__at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 tel:%2B43-1-58801-165300 FAX: +43-1-58801-165982 tel:%2B43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/__theochem/ http://info.tuwien.ac.at/theochem/ --__--__-- _ Wien mailing list Wien at zeus.theochem.tuwien.ac.__at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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 -- 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] problem in making case.vectorup_1
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[Wien] Lapw1
In most cases this is because you did the initialization wrong, probably bad RMT values. Please attach your case.struct file. 2012/2/29 ben amara imen imen.benamara5 at gmail.com: Hello! i'm trying to determine the electronic structure of my compound, but when I run the? SCF, i get the following error: Error in LAPW1 ?'SELECT' - no energy limits found for L= 1 ?'SELECT' - E-bottom -200.0?? E-top -200.0 knowing that? the file in1 is the following: ?WFFIL? EF= 0.5?? (WFFIL, WFPRI, ENFIL, SUPWF) ? 7.00?? 10??? 4 (R-MT*K-MAX; MAX L IN WF, V-NMT ? 0.30??? 5? 0? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?1??? 0.30? 0.000 CONT 0 ?1?? -6.87? 0.001 STOP 0 ?2?? -1.09? 0.002 CONT 0 ?2??? 0.30? 0.000 CONT 0 ?0??? 0.30? 0.000 CONT 0 ? 0.30??? 3? 0? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0?? -1.02? 0.002 CONT 0 ?0??? 0.30? 0.000 CONT 0 ?1??? 0.30? 0.000 CONT 0 K-VECTORS FROM UNIT:4? -11.0?? 2.5?? 302?? emin/emax/nband #red What can i do ?? Can you help me please and? 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] The band structure of CuAlO2- SG 166
Dear Prof Blaha With reference of your work in PHYSICAL REVIEW B 79, 165209 2009, about the band structure as given in Fig 2 and copied below. May you please let me know how do you select the k-point of its space group R-3m (No. 166) which is not supported in Wien2k [image: Inline image 1] -- *Osama * *Prof Dr Osama Ali Yassin ** ** * *Professor of Solid State Physics and ICTP regular associate* *Department of Physics, Faculty of Science* *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia * * * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/0bb5ba0a/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: not available Type: image/png Size: 22088 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/0bb5ba0a/attachment.png
[Wien] The band structure of CuAlO2- SG 166
xcrysden bilbao crystallographic server ... eventually ctreate case.klist_band (just two directions) by hand. Am 29.02.2012 20:52, schrieb Osama Yassin: Dear Prof Blaha With reference of your work in PHYSICAL REVIEW B 79, 165209 2009, about the band structure as given in Fig 2 and copied below. May you please let me know how do you select the k-point of its space group R-3m (No. 166) which is not supported in Wien2k Inline image 1 -- *_Osama _* *Prof Dr Osama Ali Yassin * */Professor of Solid State Physics and ICTP regular associate/* */Department of Physics, Faculty of Science/* *Taibah University, A-Madinah Al-Munawarh, K. Saudi Arabia * * * ___ 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 -
