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:
Re: [Wien] EFG and MM
Dear Tran Many 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:EFG = 9.02430 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG007:EFG = 9.37876 *10**21 V / m**2 :EFG007:EFG = 9.37872 *10**21 V / m**2 :EFG008:EFG = 9.37871 *10**21 V / m**2 :EFG008:EFG = 9.37872 *10**21 V / m**2 Also, am I right that the total local magnetic moment for Co and O will be simply obtained by adding for each site like for Co it comes to be 2.43 + 2.43 = 4.68 and similarly for O? :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707 :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639 :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640 :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014 :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276 :MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897 :MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6 -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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 -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
Re: [Wien] EFG and MM
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 Tran Many 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:EFG = 9.02430 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG007:EFG = 9.37876 *10**21 V / m**2 :EFG007:EFG = 9.37872 *10**21 V / m**2 :EFG008:EFG = 9.37871 *10**21 V / m**2 :EFG008:EFG = 9.37872 *10**21 V / m**2 Also, am I right that the total local magnetic moment for Co and O will be simply obtained by adding for each site like for Co it comes to be 2.43 + 2.43 = 4.68 and similarly for O? :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707 :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639 :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640 :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014 :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276 :MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897 :MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898 :MMTOT: SPIN MAGNETIC
Re: [Wien] EFG and MM
Yes Tran Thank you for valuable suggestions . 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:EFG = 9.02430 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG007:EFG
Re: [Wien] EFG and MM
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:EFG = 9.02430 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG007:EFG = 9.37876 *10**21 V / m**2 :EFG007:EFG = 9.37872 *10**21 V / m**2 :EFG008:EFG = 9.37871 *10**21 V / m**2 :EFG008:EFG = 9.37872 *10**21 V / m**2 Also, am I right that the total local magnetic moment for Co and O will be simply obtained by adding for each site like for Co it comes to be 2.43 + 2.43 = 4.68 and similarly for O? :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707 :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639 :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640 :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014 :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276 :MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897 :MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6 -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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] EFG and MM
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:EFG = 9.02430 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG006:EFG = 9.76192 *10**21 V / m**2 :EFG007:EFG = 9.37876 *10**21 V / m**2 :EFG007:EFG = 9.37872 *10**21 V / m**2 :EFG008:EFG = 9.37871 *10**21 V / m**2 :EFG008:EFG = 9.37872 *10**21 V / m**2 Also, am I right that the total local magnetic moment for Co and O will be simply obtained by adding for each site like for Co it comes to be 2.43 + 2.43 = 4.68 and similarly for O? :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707 :MMI001: MAGNETIC MOMENT IN SPHERE 1 *(Co)* = 2.42639 :MMI002: MAGNETIC MOMENT IN SPHERE 2 *(Co)* = 2.42640 :MMI005: MAGNETIC MOMENT IN SPHERE 5 *(O) * = 0.01014 :MMI006: MAGNETIC MOMENT IN SPHERE 6 *(O) * = -0.00276 :MMI007: MAGNETIC MOMENT IN SPHERE 7 *(O) * = 0.07897 :MMI008: MAGNETIC MOMENT IN SPHERE 8 *(O) * = 0.07898 :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.6 -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA. ___ 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
