Re: [Wien] charge fluctuation
Thank you very much for your consideration.___ 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] asking
hi my name is Aftab Hussaini m very new user of /wiens2k i wana ask you that how can i find the elastic and structural properties of Li2Se though i brought up the electric and DOS graphs but how to fully understand them.regards.Aftab Hussain dep of computational physics peshawar university.___ 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] charge fluctuation
Perhaps, someone with more experience using clmextrapol_lapw will comment later. It is the weekend and in some places it may be a holiday (Fourth of July weekend in the US). Though, you can probably get the answer to your question through trial and error. If you try the procedure and the scf does not converge or gives unreasonable results, then that is a good indication that it does not work. My guess is the procedure will probably work if you change the k-points or RKmax before doing 'x dstart -super'. If you searched the mailing list archive, then you already know that 'x lstart' has to be ran if the RMT sizes are changed [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02610.html ]. On 7/4/2015 10:40 AM, Seyyed Amir Abbas Emami wrote: Now i have another question. What about if i suppose to change for example RKmax or k-point or other parameter. I mean what is the procedure for running clmextrapol_lapw. Is the following sequence correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3- x dstart -super x dstart -super -up x dstart -super -dn 4- changing struct file (lattice parameter) 5- clmextrapol_lapw clmextrapol_lapw -up clmextrapol_lapw -dn 6-intial_lapw 7- runsp_lapw ___ 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] Fwd: EFG and MM
Did you read page 10 in efg2.pdf? The EFG information is outputted in case.scf0 and case.output2: /The EFG is calculated in the local coordinate system, and it is printed (in case.scf0 and// //case.output2) in this one as well as in its PAS (principal axis system) with respect to// //the local coordinate system./ On page 11 in efg2.pdf, it shows the following from case.scf0: :EFG001: EFG = 3.74472 *10**21 V / m**2 V20 TOT/SRF= 3.24303 0.00307 V22 TOT/SRF= 0.0 0.0 V22M TOT/SRF= 0.0 0.0 V21 TOT/SRF= 0.0 0.0 V21M TOT/SRF= 0.0 0.0 -1.87236 0.0 0.0 -1.87236 0.0 0.0 0.0 -1.87236 0.0 0.0 -1.87236 0.0 0.0 0.0 3.74472 0.0 0.0 3.74472 Under :EFGxxx, you can see that there are two 3 x 3 matrices. Vxx, Vyy, and Vzz should be the values along the diagonal of these matrices. In the 3x3 matrix on the right side, it looks like Vxx = -1.87236, Vyy = -1.87236, and Vzz = 3.74472 in the principal axis system. If you searched the mailing list archive, you have probably already seen what appears to be an asymmetry parameter (eta) value next to :ETAxxx that appears below :EFGxxx [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01213.html ]. On 7/4/2015 12:03 PM, Muhammad Sajjad wrote: Dear Users Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in some file? I found VZZ001 is printed in case.scf file like :VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5 I am trying to understandhttp://www.wien2k.at/reg_user/faq/efg2.pdf but facing some problems to understand it very well. M. Sajjad ___ 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] charge fluctuation
Now i have another question. What about if i suppose to change for example RKmax or k-point or other parameter. I mean what is the procedure for running clmextrapol_lapw. Is the following sequence correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3- x dstart -super x dstart -super -up x dstart -super -dn 4- changing struct file (lattice parameter) 5- clmextrapol_lapw clmextrapol_lapw -up clmextrapol_lapw -dn 6-intial_lapw 7- runsp_lapw ___ 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] charge fluctuation
clmextrapol is only needed/used if the lattice and/or positions change. RKMAX changes require nothing. k-point sampling requires nothing except with -HF RMT changes require clminter. Best/safest is to always save the old version --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Jul 4, 2015 15:30, Gavin Abo gs...@crimson.ua.edu wrote: Perhaps, someone with more experience using clmextrapol_lapw will comment later. It is the weekend and in some places it may be a holiday (Fourth of July weekend in the US). Though, you can probably get the answer to your question through trial and error. If you try the procedure and the scf does not converge or gives unreasonable results, then that is a good indication that it does not work. My guess is the procedure will probably work if you change the k-points or RKmax before doing 'x dstart -super'. If you searched the mailing list archive, then you already know that 'x lstart' has to be ran if the RMT sizes are changed [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02610.html ]. On 7/4/2015 10:40 AM, Seyyed Amir Abbas Emami wrote: Now i have another question. What about if i suppose to change for example RKmax or k-point or other parameter. I mean what is the procedure for running clmextrapol_lapw. Is the following sequence correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3- x dstart -super x dstart -super -up x dstart -super -dn 4- changing struct file (lattice parameter) 5- clmextrapol_lapw clmextrapol_lapw -up clmextrapol_lapw -dn 6-intial_lapw 7- runsp_lapw ___ 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] asking
For studying elastic properties, there are several programs that you can choose from. a) ELAST: See section 8.5 ELAST (Elastic constants for cubic cases) on page 141 in the WIEN2k 14.2 usersguide [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ] b) IRelast: See section 8.8 IRelast (Elastic constants for cubic, hexagonal, tetragonal, orthorhombic, monoclinic and rhombohedral cases) on page 147 in the WIEN2k 14.2 usersguide and also Elastic constants on the unsupported software page [ http://www.wien2k.at/reg_user/unsupported/ ] c) ElaStic: See the exciting website [ http://exciting-code.org/elastic ] To understand the properties like DOS, take university courses or read literature (textbooks, thesis/dissertations, articles) on the subject. You might even consider watching YouTube videos on the topics like DOS [ https://www.youtube.com/results?search_query=density+of+states ]. On 7/4/2015 1:52 AM, Aftab Khan wrote: hi my name is Aftab Hussain i m very new user of /wiens2k i wana ask you that how can i find the elastic and structural properties of Li2Se though i brought up the electric and DOS graphs but how to fully understand them. regards. Aftab Hussain dep of computational physics peshawar university. ___ 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] Fwd: EFG and MM
Dear Users Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in some file? I found VZZ001 is printed in case.scf file like :VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5 I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf but facing some problems to understand it very well. M. Sajjad On Thu, Jul 2, 2015 at 4:40 PM, t...@theochem.tuwien.ac.at wrote: The last value of :EFG001, :EFG002, etc. in case.scf is the one from the last iteration, thus this is this value that you have to consider. The EFG is a quantity assigned to a particular nucleus and there is no total EFG defined for the unit cell. The EFG can be negative or positive. Maybe you should read more literature on EFG, e.g., http://www.wien2k.at/reg_user/faq/efg2.pdf On Thu, 2 Jul 2015, Muhammad Sajjad wrote: Dear Tran I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V / m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of EFG that is 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged after 25 cycles and for each atom 25 values of EFG printed. Am I right? M. Sajjad On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad sajja...@gmail.com wrote: Dear TranMany thanks for your prompt reply. I have completely understood how to compute MM. About EFG: I guess we can not write total EFG for the whole system, I mean only one value of EFG ? Am I right, as it is a related to every nucleus behavior against external EF? I used the functional WCGGA. How can we select the EFG value for each nucleus if it is repeating as in my case like :EFG001:Co1EFG =11.74814 *10**21 V / m**2 :EFG001:Co1EFG =11.74810 *10**21 V / m**2 :EFG002:Co2EFG =11.74791 *10**21 V / m**2 :EFG002:Co2EFG =11.74777 *10**21 V / m**2 :EFG003:Ba1EFG = -15.19830 *10**21 V / m**2 :EFG003:Ba1EFG = -15.19828 *10**21 V / m**2 Why are the values of EFG for Ba negative? I have run calculation for EFG of In using LDA and the out put is again repeating as :EFG001:EFG =-0.00432 *10**21 V / m**2 :EFG001:EFG = 0.13141 *10**21 V / m**2 :EFG001:EFG = 0.47071 *10**21 V / m**2 :EFG001:EFG = 2.66825 *10**21 V / m**2 :EFG001:EFG = 3.74518 *10**21 V / m**2 :EFG001:EFG = 3.75462 *10**21 V / m**2 :EFG001:EFG = 3.73242 *10**21 V / m**2 True Regards On Wed, Jul 1, 2015 at 3:52 PM, t...@theochem.tuwien.ac.at wrote: Hi, :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus with index 1, 2, etc. as listed in case.struct (the integer next to ATOM). I can see that the EFG is printed twice for each atom, which is the case when lapw0 is run twice per iterations like for hybrid functionals. Maybe you are running hybrid functionals? :MMIn is the spin magnetic moment inside the sphere surrounding nucleus with index n. :MMTOT is equal to :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT where mult(n) is the multiplicity of atom n (MULT= in case.struct) F. Tran On Wed, 1 Jul 2015, Muhammad Sajjad wrote: Dear Users I am supposed to compute Electric field gradient and Magnetic moment for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2 both definitely 1. SO their nuclear quadrupole will interact with EFG. I run the calculations as suggest in UG for In. After using the command grep :EFG *.scf I got many values (given below). It is confusing which value should be selected and for which atom Ba or Co. :EFG001:EFG =11.74814 *10**21 V / m**2 :EFG001:EFG =11.74810 *10**21 V / m**2 :EFG002:EFG =11.74791 *10**21 V / m**2 :EFG002:EFG =11.74777 *10**21 V / m**2 :EFG003:EFG = -15.19830 *10**21 V / m**2 :EFG003:EFG = -15.19828 *10**21 V / m**2 :EFG004:EFG = 7.27133 *10**21 V / m**2 :EFG004:EFG = 7.27130 *10**21 V / m**2 :EFG005:EFG = 9.02430 *10**21 V / m**2 :EFG005:
Re: [Wien] EFG and MM
Dear Users Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in some file? I found VZZ001 is printed in case.scf file like :VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5 I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf but facing some problems to understand it very well. M. Sajjad On Thu, Jul 2, 2015 at 4:40 PM, t...@theochem.tuwien.ac.at wrote: The last value of :EFG001, :EFG002, etc. in case.scf is the one from the last iteration, thus this is this value that you have to consider. The EFG is a quantity assigned to a particular nucleus and there is no total EFG defined for the unit cell. The EFG can be negative or positive. Maybe you should read more literature on EFG, e.g., http://www.wien2k.at/reg_user/faq/efg2.pdf On Thu, 2 Jul 2015, Muhammad Sajjad wrote: Dear Tran I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V / m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of EFG that is 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged after 25 cycles and for each atom 25 values of EFG printed. Am I right? M. Sajjad On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad sajja...@gmail.com wrote: Dear TranMany thanks for your prompt reply. I have completely understood how to compute MM. About EFG: I guess we can not write total EFG for the whole system, I mean only one value of EFG ? Am I right, as it is a related to every nucleus behavior against external EF? I used the functional WCGGA. How can we select the EFG value for each nucleus if it is repeating as in my case like :EFG001:Co1EFG =11.74814 *10**21 V / m**2 :EFG001:Co1EFG =11.74810 *10**21 V / m**2 :EFG002:Co2EFG =11.74791 *10**21 V / m**2 :EFG002:Co2EFG =11.74777 *10**21 V / m**2 :EFG003:Ba1EFG = -15.19830 *10**21 V / m**2 :EFG003:Ba1EFG = -15.19828 *10**21 V / m**2 Why are the values of EFG for Ba negative? I have run calculation for EFG of In using LDA and the out put is again repeating as :EFG001:EFG =-0.00432 *10**21 V / m**2 :EFG001:EFG = 0.13141 *10**21 V / m**2 :EFG001:EFG = 0.47071 *10**21 V / m**2 :EFG001:EFG = 2.66825 *10**21 V / m**2 :EFG001:EFG = 3.74518 *10**21 V / m**2 :EFG001:EFG = 3.75462 *10**21 V / m**2 :EFG001:EFG = 3.73242 *10**21 V / m**2 True Regards On Wed, Jul 1, 2015 at 3:52 PM, t...@theochem.tuwien.ac.at wrote: Hi, :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus with index 1, 2, etc. as listed in case.struct (the integer next to ATOM). I can see that the EFG is printed twice for each atom, which is the case when lapw0 is run twice per iterations like for hybrid functionals. Maybe you are running hybrid functionals? :MMIn is the spin magnetic moment inside the sphere surrounding nucleus with index n. :MMTOT is equal to :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT where mult(n) is the multiplicity of atom n (MULT= in case.struct) F. Tran On Wed, 1 Jul 2015, Muhammad Sajjad wrote: Dear Users I am supposed to compute Electric field gradient and Magnetic moment for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2 both definitely 1. SO their nuclear quadrupole will interact with EFG. I run the calculations as suggest in UG for In. After using the command grep :EFG *.scf I got many values (given below). It is confusing which value should be selected and for which atom Ba or Co. :EFG001:EFG =11.74814 *10**21 V / m**2 :EFG001:EFG =11.74810 *10**21 V / m**2 :EFG002:EFG =11.74791 *10**21 V / m**2 :EFG002:EFG =11.74777 *10**21 V / m**2 :EFG003:EFG = -15.19830 *10**21 V / m**2 :EFG003:EFG = -15.19828 *10**21 V / m**2 :EFG004:EFG = 7.27133 *10**21 V / m**2 :EFG004:EFG = 7.27130 *10**21 V / m**2 :EFG005:EFG = 9.02430 *10**21 V / m**2 :EFG005:
