[Wien] Electron density at ruthenium nucleus
Supercell will NEVER reduce the unit cell parameters. Probably you did it already in your first Au calculations ! Did you optimize the volume ?? After optimize.job the struct file contains the lattice parameters from your last calculation! PS: I don_t know what you want to simulate, but a 8-atom cell is way too small to simulate an impurity. On 01/12/2013 10:06 PM, Robert Larson wrote: Thanks very much for you help, I have made the changes that you suggested. In a related calculation, I created a supercell of a gold lattice and introduced a chromium atom in order to model chromium atoms in substitutional sites. I followed the guidelines in the users guide and everything in the calculation seemed to go well. However I noticed that the a, b and c parameters had been slightly reduced (around 5%) from the values that I had entered originally. Am I correct in thinking that this adjustment was made to account for the new lattice configuration? I have attached the struct file from the calculation. Thanks again in advance, Bob Larson On Mon, Jan 7, 2013 at 3:38 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: I checked your scf and struct files: a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces you to have r(Ru)=2.0), use it also for hcp-Ru. (I don't think the effect will be very large, but ...) b) You cannot do these calculations with just ONE k-point ! For metallic Ru you should use something like 1 when running x kgen; and since also RuO2 is metallic, use a similar number (maybe 5000, since RuO2 contains more atoms/cell than Ru). c) Finally, check how much the differences in :RTO depend on RKMAX (case.in1; 7 by default). Once you have the first scf-calculation saved, increase it to 8, do another run_lapw and compare the resulting RTO The possible errors are not so easy to quantify. Besides computational parameters (which you can check as mentioned above), the error from DFT is hard to quantify and only from experience for a certain quantity in comparison with experiment we can estimate it. From my experience with Isomer shifts in Fe (M?ssbauer), it should be ok within 10-20 %, but it could be different for Ru ForwardedMessage.eml Subject: Electron density at ruthenium nucleus From: Robert Larson rolarson at mymail.mines.edu mailto:rolarson at mymail.mines.edu Date: 01/05/2013 06:13 PM To: wien at zeus.theochem.tuwien.ac.__at mailto:wien at zeus.theochem.tuwien.ac.at Hello, I would like to compare the change in electron density at the nucleus of a ruthenium atom in an Ru crystal versus in (rutile) ruthenium oxide, RuO2. This is for Ru97 electron capture decay half life predictions. I am seeing a difference of 0.02% for total electron density by comparing the :RTO001 values for each case -- which agrees well with experimental data. I have attached the struct and scf files for each case. My questions are 1) do these calculations look reasonable? and 2) what would an estimate be for the uncertainty of :RTO electron density values? I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2 and Intel Fortran composer_xe_2011_sp1.9.289. Thanks very much, Robert Larson Colorado School of Mines Golden, CO -- 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] Electron density at ruthenium nucleus
Thanks very much for you help, I have made the changes that you suggested. In a related calculation, I created a supercell of a gold lattice and introduced a chromium atom in order to model chromium atoms in substitutional sites. I followed the guidelines in the users guide and everything in the calculation seemed to go well. However I noticed that the a, b and c parameters had been slightly reduced (around 5%) from the values that I had entered originally. Am I correct in thinking that this adjustment was made to account for the new lattice configuration? I have attached the struct file from the calculation. Thanks again in advance, Bob Larson On Mon, Jan 7, 2013 at 3:38 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: I checked your scf and struct files: a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces you to have r(Ru)=2.0), use it also for hcp-Ru. (I don't think the effect will be very large, but ...) b) You cannot do these calculations with just ONE k-point ! For metallic Ru you should use something like 1 when running x kgen; and since also RuO2 is metallic, use a similar number (maybe 5000, since RuO2 contains more atoms/cell than Ru). c) Finally, check how much the differences in :RTO depend on RKMAX (case.in1; 7 by default). Once you have the first scf-calculation saved, increase it to 8, do another run_lapw and compare the resulting RTO The possible errors are not so easy to quantify. Besides computational parameters (which you can check as mentioned above), the error from DFT is hard to quantify and only from experience for a certain quantity in comparison with experiment we can estimate it. From my experience with Isomer shifts in Fe (M?ssbauer), it should be ok within 10-20 %, but it could be different for Ru ForwardedMessage.eml Subject: Electron density at ruthenium nucleus From: Robert Larson rolarson at mymail.mines.edu Date: 01/05/2013 06:13 PM To: wien at zeus.theochem.tuwien.ac.**at wien at zeus.theochem.tuwien.ac.at Hello, I would like to compare the change in electron density at the nucleus of a ruthenium atom in an Ru crystal versus in (rutile) ruthenium oxide, RuO2. This is for Ru97 electron capture decay half life predictions. I am seeing a difference of 0.02% for total electron density by comparing the :RTO001 values for each case -- which agrees well with experimental data. I have attached the struct and scf files for each case. My questions are 1) do these calculations look reasonable? and 2) what would an estimate be for the uncertainty of :RTO electron density values? I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2 and Intel Fortran composer_xe_2011_sp1.9.289. Thanks very much, Robert Larson Colorado School of Mines Golden, CO -- 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/20130112/467fd39d/attachment.htm
[Wien] Electron density at ruthenium nucleus
I checked your scf and struct files: a) Please use identical RMT for Ru for the 2 cases. Since RuO2 forces you to have r(Ru)=2.0), use it also for hcp-Ru. (I don't think the effect will be very large, but ...) b) You cannot do these calculations with just ONE k-point ! For metallic Ru you should use something like 1 when running x kgen; and since also RuO2 is metallic, use a similar number (maybe 5000, since RuO2 contains more atoms/cell than Ru). c) Finally, check how much the differences in :RTO depend on RKMAX (case.in1; 7 by default). Once you have the first scf-calculation saved, increase it to 8, do another run_lapw and compare the resulting RTO The possible errors are not so easy to quantify. Besides computational parameters (which you can check as mentioned above), the error from DFT is hard to quantify and only from experience for a certain quantity in comparison with experiment we can estimate it. From my experience with Isomer shifts in Fe (M?ssbauer), it should be ok within 10-20 %, but it could be different for Ru ForwardedMessage.eml Subject: Electron density at ruthenium nucleus From: Robert Larson rolarson at mymail.mines.edu List-Post: wien@zeus.theochem.tuwien.ac.at Date: 01/05/2013 06:13 PM To: wien at zeus.theochem.tuwien.ac.at Hello, I would like to compare the change in electron density at the nucleus of a ruthenium atom in an Ru crystal versus in (rutile) ruthenium oxide, RuO2. This is for Ru97 electron capture decay half life predictions. I am seeing a difference of 0.02% for total electron density by comparing the :RTO001 values for each case -- which agrees well with experimental data. I have attached the struct and scf files for each case. My questions are 1) do these calculations look reasonable? and 2) what would an estimate be for the uncertainty of :RTO electron density values? I am running WIEN2k_12.1 (Release 22/7/2012) under mac OSX 10.8.2 and Intel Fortran composer_xe_2011_sp1.9.289. Thanks very much, Robert Larson Colorado School of Mines Golden, CO -- 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/ --
