Re: [Wien] f orbital under an external magnetic field
Dear Bin Shao, unfortunately I am travelling and won't be able to contribute during the next days. I am looking forward to comments from people with experience in calculations with rare earths. May I just ask why you go for the energy and not for the magnetization or the susceptibility? If there is some change of the crystal field ground state this should show. From your calculation you get the size of the magnetic moments for a given field, from that you get a susceptibility. From what you say something happens around 4 T. I cannot guess from the information I have what, but I would expect it to show in the susceptibility as well. Good luck with this interesting problem Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 06.08.2015 15:47, schrieb Bin Shao: Dear Martin Pieper， Thank you for your comments! Actually, I intend to demonstrate that the energy difference between the ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state (S=3/2; L=0; J=3/2) can be tuned by the external magnetic field, With the magnetic filed and the crystal field, the excited state splits into four states, |+3/2, |+1/2, |-1/2, and |-3/2. For the 45 Tesla magnetic field, the delta energy between the |+3/2 and |-3/2 is over 10 meV. Since we can not directly get the excited state in wien2k, even by forcing the occupation number, the calculation will still be trick. However, because the spin quantum number of the two states is the same (S=3/2), there is no spin flip from the ground state to the excited state. In this case, we can estimate the energy difference between the ground state and the excited state by calculating the energy difference between the occupied states of f electron in minority spin of the ground state and the unoccupied counterparts in minority spin of the ground state. The energy difference should become smaller with increasing the magnetic field, which can be attributed to the lower in energy of the |-3/2 state relative to the |+/-3/2 state with no magnetic field. Since the energy shift is in the magnitude of meV, we can not seen this shift from the dos calculation due to the smear of the dos. Since the f band is usually very local and the band is very flat, so I checked the eigenvalues of the 7 f-electron at the Gamma point and try to show the energy shift from the variations of the eigenvalues. However, the results show that there is only an energy shift from the 0 T to 4 T. When the magnetic filed is increasing, the eigenvalues are almost the same as that of 4 T. This most probably is the old problem of the energy zero in disguise. This may be the problem. But I have calculated all the energy differences between the 3 unoccupied and 4 occupied states of f electron in minority spin, the 12 (3*4) values are keep the same trend while the magnetic filed is varied and they are all flat. For the different f states, they get different J and the energy shifts (g_J*mu_B*J*B) induced by the magnetic filed should be also different. So I am confused. It should be noted that the energy difference is independent to the energy zero. Best, Bin On Thu, Aug 6, 2015 at 7:23 PM, pieper pie...@ifp.tuwien.ac.at wrote: As an afterthought: This most probably is the old problem of the energy zero in disguise. The Zeeman interaction you estimated and as accounted for in Wien2k is basically g*mu_B*S*B. It gives you the energy difference between a moment pointing up and one pointing down. However, it has a vanishing trace, the zero is at B=0 and the center stays there. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 [3] Am 06.08.2015 04:55, schrieb Bin Shao: Dear all, I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground state S=3/2, L=6, J=15/2) doping under an external magnetic field. I got the corresponding occupation of Er^3+ with 7 electrons in majority spin and 4 electrons in minority spin. With soc including, I got eigenvalues at Gamma point of the Er^3+ under the magnetic field from 4 Tesla to 45 Tesla. However, the picture indicates that the eigenvalues with the different magnetic fields almost keep the same as that of 4 T. Why? According to a simple estimation, the magnetic field of 45 T will introduce an energy shift about 10 meV, that would definitely be seen from the figure. Any comments will be appreciated. Thank you in advance! Best regards, Bin ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien [1] SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html [2] ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at
Re: [Wien] structure-optimization
Thank you dear Luarence I run the volume optimization with that script but there is two question? 1- Did the lattice obtain from equation of state, optimized with both degree of freedoms (lattice parameter and atomic position) ? 2-How can i find the optimized atomic position from the results? ___ 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] f orbital under an external magnetic field
Dear Martin Pieper, Thank you for your reply. Actually, the energy difference can be observed by the photoluminescence experiment. I want to make a demonstration for the experiment from first-principles calculation. May I just ask why you go for the energy and not for the magnetization or the susceptibility? I don't know how to calculate the susceptibility of a material from first-principles calculation. According to the definition, it is a constant indicates the response of a material to an external magnetic field. I have got the magnetic moments for a give field, then how to get the susceptibility? Besides, I think the magnetic moments are almost the same as 4T when I changed the magnitude of the magnetic field. If there is some change of the crystal field ground state this should show. Do you mean that the magnetic filed may be change the crystal field? I am not quite sure how to connect these two things, the magnetic field and crystal field. Best, Bin On Fri, Aug 7, 2015 at 6:35 AM, pieper pie...@ifp.tuwien.ac.at wrote: Dear Bin Shao, unfortunately I am travelling and won't be able to contribute during the next days. I am looking forward to comments from people with experience in calculations with rare earths. May I just ask why you go for the energy and not for the magnetization or the susceptibility? If there is some change of the crystal field ground state this should show. From your calculation you get the size of the magnetic moments for a given field, from that you get a susceptibility. From what you say something happens around 4 T. I cannot guess from the information I have what, but I would expect it to show in the susceptibility as well. Good luck with this interesting problem Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 06.08.2015 15:47, schrieb Bin Shao: Dear Martin Pieper， Thank you for your comments! Actually, I intend to demonstrate that the energy difference between the ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state (S=3/2; L=0; J=3/2) can be tuned by the external magnetic field, With the magnetic filed and the crystal field, the excited state splits into four states, |+3/2, |+1/2, |-1/2, and |-3/2. For the 45 Tesla magnetic field, the delta energy between the |+3/2 and |-3/2 is over 10 meV. Since we can not directly get the excited state in wien2k, even by forcing the occupation number, the calculation will still be trick. However, because the spin quantum number of the two states is the same (S=3/2), there is no spin flip from the ground state to the excited state. In this case, we can estimate the energy difference between the ground state and the excited state by calculating the energy difference between the occupied states of f electron in minority spin of the ground state and the unoccupied counterparts in minority spin of the ground state. The energy difference should become smaller with increasing the magnetic field, which can be attributed to the lower in energy of the |-3/2 state relative to the |+/-3/2 state with no magnetic field. Since the energy shift is in the magnitude of meV, we can not seen this shift from the dos calculation due to the smear of the dos. Since the f band is usually very local and the band is very flat, so I checked the eigenvalues of the 7 f-electron at the Gamma point and try to show the energy shift from the variations of the eigenvalues. However, the results show that there is only an energy shift from the 0 T to 4 T. When the magnetic filed is increasing, the eigenvalues are almost the same as that of 4 T. This most probably is the old problem of the energy zero in disguise. This may be the problem. But I have calculated all the energy differences between the 3 unoccupied and 4 occupied states of f electron in minority spin, the 12 (3*4) values are keep the same trend while the magnetic filed is varied and they are all flat. For the different f states, they get different J and the energy shifts (g_J*mu_B*J*B) induced by the magnetic filed should be also different. So I am confused. It should be noted that the energy difference is independent to the energy zero. Best, Bin On Thu, Aug 6, 2015 at 7:23 PM, pieper pie...@ifp.tuwien.ac.at wrote: As an afterthought: This most probably is the old problem of the energy zero in disguise. The Zeeman interaction you estimated and as accounted for in Wien2k is basically g*mu_B*S*B. It gives you the energy difference between a moment pointing up and one pointing down. However, it has a vanishing trace, the zero is at B=0 and the center stays there. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 [3] Am 06.08.2015 04:55, schrieb Bin Shao: Dear all, I
[Wien] 100+ atomic numbers
Dear wien2k community, is it possible to do a calculation for an element with the atomic number greater than 100? I am getting an error when the struct file is read. Thank you, Kateryna Foyevtsova ___ 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] 100+ atomic numbers
It might help if you mention specifically which atomic number you are try to use. Also, the error occurs when the struct file is read by what (StructGen, lapw0, ...)? What is the exact error message given by the program? You can specify elements to atomic number 103 in StructGen. If you enter an element name with a higher atomic number like Rf (with atomic number 104) [ https://en.wikipedia.org/wiki/Rutherfordium ], after running instgen_lapw, you should find in the case.inst file: WARNING: specified Element 'Rf' not in database! I notice that if you enter Fm in StructGen, it looks like the atomic number 100 is correctly written to case.struct, but the display is cut off in StructGen showing 00.0 instead of 100.0. You might be able to fix that by changing line 154 in SRC_w2web/libs/struct.pl of WIEN2k 14.2 from $s_zz[$i] = substr($_,56,5); to $s_zz[$i] = substr($_,55,5); On 8/6/2015 4:59 PM, foyevts...@th.physik.uni-frankfurt.de wrote: Dear wien2k community, is it possible to do a calculation for an element with the atomic number greater than 100? I am getting an error when the struct file is read. Thank you, Kateryna Foyevtsova ___ 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] structure-optimization
thank you very much But actually i was wondering can i use this script in volume optimization (optimize.job) to satisfy both force and charge convergence to obtain both optimized lattice parameters and atomic position of one with free internal parameters: min -j -I runsp_lapw -I -fc 1.0 -i 400 -in1new 5 -cc 0.0001 -p ___ 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] structure-optimization
I see no reason why not. BUT, I strongly suggest that you do not use -in1new -min at the same time. The -in1new option creates problems for MSR1a according to tests that I did some time ago. Also, -cc 0.0001 is a very high convergence leve, I would use something more like -cc 0.0005 or -cc 0.001 On Thu, Aug 6, 2015 at 8:22 AM, Seyyed Amir Abbas Emami a.a.em...@birjand.ac.ir wrote: thank you very much But actually i was wondering can i use this script in volume optimization (optimize.job) to satisfy both force and charge convergence to obtain both optimized lattice parameters and atomic position of one with free internal parameters: min -j -I runsp_lapw -I -fc 1.0 -i 400 -in1new 5 -cc 0.0001 -p -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: 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 ___ 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] f orbital under an external magnetic field
Dear Martin Pieper， Thank you for your comments! Actually, I intend to demonstrate that the energy difference between the ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state (S=3/2; L=0; J=3/2) can be tuned by the external magnetic field, With the magnetic filed and the crystal field, the excited state splits into four states, |+3/2, |+1/2, |-1/2, and |-3/2. For the 45 Tesla magnetic field, the delta energy between the |+3/2 and |-3/2 is over 10 meV. Since we can not directly get the excited state in wien2k, even by forcing the occupation number, the calculation will still be trick. However, because the spin quantum number of the two states is the same (S=3/2), there is no spin flip from the ground state to the excited state. In this case, we can estimate the energy difference between the ground state and the excited state by calculating the energy difference between the occupied states of f electron in minority spin of the ground state and the unoccupied counterparts in minority spin of the ground state. The energy difference should become smaller with increasing the magnetic field, which can be attributed to the lower in energy of the |-3/2 state relative to the |+/-3/2 state with no magnetic field. Since the energy shift is in the magnitude of meV, we can not seen this shift from the dos calculation due to the smear of the dos. Since the f band is usually very local and the band is very flat, so I checked the eigenvalues of the 7 f-electron at the Gamma point and try to show the energy shift from the variations of the eigenvalues. However, the results show that there is only an energy shift from the 0 T to 4 T. When the magnetic filed is increasing, the eigenvalues are almost the same as that of 4 T. This most probably is the old problem of the energy zero in disguise. This may be the problem. But I have calculated all the energy differences between the 3 unoccupied and 4 occupied states of f electron in minority spin, the 12 (3*4) values are keep the same trend while the magnetic filed is varied and they are all flat. For the different f states, they get different J and the energy shifts (g_J*\mu_B*J*B) induced by the magnetic filed should be also different. So I am confused. It should be noted that the energy difference is independent to the energy zero. Best, Bin On Thu, Aug 6, 2015 at 7:23 PM, pieper pie...@ifp.tuwien.ac.at wrote: As an afterthought: This most probably is the old problem of the energy zero in disguise. The Zeeman interaction you estimated and as accounted for in Wien2k is basically g*\mu_B*S*B. It gives you the energy difference between a moment pointing up and one pointing down. However, it has a vanishing trace, the zero is at B=0 and the center stays there. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 06.08.2015 04:55, schrieb Bin Shao: Dear all, I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground state S=3/2, L=6, J=15/2) doping under an external magnetic field. I got the corresponding occupation of Er^3+ with 7 electrons in majority spin and 4 electrons in minority spin. With soc including, I got eigenvalues at Gamma point of the Er^3+ under the magnetic field from 4 Tesla to 45 Tesla. However, the picture indicates that the eigenvalues with the different magnetic fields almost keep the same as that of 4 T. Why? According to a simple estimation, the magnetic field of 45 T will introduce an energy shift about 10 meV, that would definitely be seen from the figure. Any comments will be appreciated. Thank you in advance! Best regards, Bin ___ 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 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 -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com ___ 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
