Re: [Wien] E
cd /home/anupriya/WIEN2k/antio2-6;init_lapw;run_lapw -ec 0.0001 -NI The antio2-6.inm should have been created by init_lapw, if using the terminal, did you run it? If using w2web (which was very helpful when I first began using WEIN2k), that should be created during "initialize calc." when the "Prepare input files" button is clicked. That corresponds to the "Copy all generated inputs" step seen on page 19 in section "3.7 Initialization of the calculation (init lapw)" of the WIEN2k 18.2 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. On 9/28/2018 2:54 AM, Subhasis Panda wrote: Dear Wien2k users, I have generated the anatase (tetragonal) TiO2 structure with lattice parameters a=3.782 & c=9.502 angstrom, spacegroup I41/amd, fractional atomic coordinates are Ti (0,0,0; 0.25,0.75,0.5) and O (0.0438,0.5438,0.0877; 0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123; 0.7938,0.7938,0.5877). The RMT value was set to 1.80 and 1.63 for Ti and O respectively. But after initializing the calculation when i was running the SCF calculation that time the following error has been occurred. Kindly help me in finding the mistake. Thanks in advance. I've successfully completed the rutile and columbite phase for the same material and studied their pressure induced phase transition. cd /home/anupriya/WIEN2k/antio2-6;run_lapw -ec 0.0001 -NI hup: Command not found. head: cannot open 'antio2-6.inm' for reading: No such file or directory head: cannot open 'antio2-6.inm' for reading: No such file or directory no antio2-6.clmsum(_old) file found, which is necessary for lapw0 ! > 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] E
Dear Wien2k users, I have generated the anatase (tetragonal) TiO2 structure with lattice parameters a=3.782 & c=9.502 angstrom, spacegroup I41/amd, fractional atomic coordinates are Ti (0,0,0; 0.25,0.75,0.5) and O (0.0438,0.5438,0.0877; 0.2062,0.2062,0.4123; 0.4562,0.9562,0.9123; 0.7938,0.7938,0.5877). The RMT value was set to 1.80 and 1.63 for Ti and O respectively. But after initializing the calculation when i was running the SCF calculation that time the following error has been occurred. Kindly help me in finding the mistake. Thanks in advance. I've successfully completed the rutile and columbite phase for the same material and studied their pressure induced phase transition. cd /home/anupriya/WIEN2k/antio2-6;run_lapw -ec 0.0001 -NI hup: Command not found. head: cannot open 'antio2-6.inm' for reading: No such file or directory head: cannot open 'antio2-6.inm' for reading: No such file or directory no antio2-6.clmsum(_old) file found, which is necessary for lapw0 ! > 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] E-cut-off
dear users I suppose to run Mn2NiGa heusler compound. I have a problem in determination of Energy cut-off in l-start step. I have a doubt to set Energy cut-off to -6 Ry or -7.5 Ry. Actually charge leakage and atomic energy of Mn and Ni are not very Sensitive to choosing of -6 Ry or -7.5.In Ga, charge leakage for -7.5Ry is less than -6 but is that correct to select 3P as valence state. (can the charge leakage be a good criteria for determination of Energy cut-off or valence and core states must be considered) E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-751.662733 -751.664185 1.00 1.001. T 2S -92.732470-92.732331 1.00 1.001. T 2P*-82.085471-82.086189 1.00 1.001. T 2P -80.052956-80.053617 2.00 2.001. T 3S -10.872333-10.873189 1.00 1.001. T 3P* -7.431922 -7.433162 1.00 1.000. F 3P -7.165398 -7.166702 2.00 2.000.9998 F 3D* -1.414753 -1.419390 2.00 2.000.9905 F 3D -1.380765 -1.385545 3.00 3.000.9900 F 4S -0.622550 -0.674284 1.00 1.000.5717 F 4P* -0.158244 -0.214215 0.00 1.000.2778 F Best Regards ___ 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] E-cut-off
Leave E-cut at -6.0 Ry. A charge leakage of 0.0001 is not a problem, but treating these states at -7.5 Ry as valence requires huge RKmax for convergence and still neglects spin-orbit coupling, which is sizable as you can see from the energy difference of 3P* and 3p On 07/06/2015 03:27 PM, Seyyed Amir Abbas Emami wrote: dear users I suppose to run Mn2NiGa heusler compound. I have a problem in determination of Energy cut-off in l-start step. I have a doubt to set Energy cut-off to -6 Ry or -7.5 Ry. Actually charge leakage and atomic energy of Mn and Ni are not verySensitive to choosing of -6 Ry or -7.5.In Ga, charge leakage for -7.5Ry is less than -6 but is that correct to select 3P as valence state. (can the charge leakage be a good criteria for determination of Energy cut-off or valence and core states must be considered) E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state 1S-751.662733 -751.664185 1.00 1.001. T 2S -92.732470-92.732331 1.00 1.001. T 2P*-82.085471-82.086189 1.00 1.001. T 2P -80.052956-80.053617 2.00 2.001. T 3S -10.872333-10.873189 1.00 1.001. T 3P* -7.431922 -7.433162 1.00 1.000. F 3P -7.165398 -7.166702 2.00 2.000.9998 F 3D* -1.414753 -1.419390 2.00 2.000.9905 F 3D -1.380765 -1.385545 3.00 3.000.9900 F 4S -0.622550 -0.674284 1.00 1.000.5717 F 4P* -0.158244 -0.214215 0.00 1.000.2778 F Best Regards ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] e-field in lapw0
Hi, I would like to know more about the external e-field parameter that can be included in the potential. The manual seems to indicate that the field is always parallel to the c axis. Did I understand this right? Does this also apply in case I want to use it for a triclinic compound with oblique angles? How are the equipotential planes defined in this case, when c is not perpendicular to the other basis vectors? Thank you for helping, Torsten
[Wien] e-field in lapw0
For sure the field is added along the z-direction. I'm not sure about the consequences with a triclinic structure. In any case, please remember that the field is added as a zig-zag potential. Thus it does not make sense to add it to a normal unit cell, but one should either have a slab (surface) with the kink in the vacuum region or create a long supercell along the c-direction. There is a possibility to plot the added potential and I'd recommend that you do this to understand what is done exactly. Am 24.06.2011 12:06, schrieb Torsten Weissbach: Hi, I would like to know more about the external e-field parameter that can be included in the potential. The manual seems to indicate that the field is always parallel to the c axis. Did I understand this right? Does this also apply in case I want to use it for a triclinic compound with oblique angles? How are the equipotential planes defined in this case, when c is not perpendicular to the other basis vectors? Thank you for helping, Torsten ___ 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] e-mails
I've unsubscribed you. PS: If somebody is using the code in your group, he should subscribe to keep up to date about bug reports, new versions,... Otherwise I fully understand: there are many mails Am 21.05.2011 01:50, schrieb Renata Wentzcovitch: Dear Peter, the number of e-mails I receive from Wien2k users has become overwhelming. Is there a way for me to stop receiving these daily mails? Cheers--Renata -- Renata M. Wentzcovitch Professor of Materials Science and Engineering Department of Chemical Engineering and Materials Science Graduate faculty member in: School of Physics and Astronomy Department of Geology and Geophysics Chemical Physics Program Scientific Computation Program Address: 421 Washington Ave SE, Minneapolis MN 55455 Phone: (612) 625-6345 (office) (612) 624-5763 (Admin. Support) Fax: (612) 626-7246 E-mail: wentzcov at cems.umn.edu Webpages: http://www.cems.umn.edu/research/wentzcovitch/ http://www.vlab.msi.umn.edu/ ___ 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 +43-1-5880115671
[Wien] e-mails
Dear Peter, the number of e-mails I receive from Wien2k users has become overwhelming. Is there a way for me to stop receiving these daily mails? Cheers--Renata -- Renata M. Wentzcovitch Professor of Materials Science and Engineering Department of Chemical Engineering and Materials Science Graduate faculty member in: School of Physics and Astronomy Department of Geology and Geophysics Chemical Physics Program Scientific Computation Program Address: 421 Washington Ave SE, Minneapolis MN 55455 Phone: (612) 625-6345 (office) (612) 624-5763 (Admin. Support) Fax: (612) 626-7246 E-mail: wentzcov at cems.umn.edu Webpages: http://www.cems.umn.edu/research/wentzcovitch/ http://www.vlab.msi.umn.edu/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110520/faf87112/attachment.htm
