Re: [Wien] How to set the occupation number in Wien2k?
Let me make a comment on this, with the caveat to everyone that Peter I do not completely agree on this (which is OK). A few subtle, but important points. With DFT we are looking for a fixed point, i.e. the density (and if relevant density matrix or orbital potential) is the same at the start and finish of a single iteration. For simple functionals this is garunteed to exist from the KS theorem. However, with more complex functionals it is not garunteed to exist in all cases. If Wien2k did a variational minimum one would at least get the lowest energy, but a fixed point method is not completely the same. There is a whole world of more complex phenomena which can occur with fixed point methods, and a start is the Wikipedia page on attractors at https://en.m.wikipedia.org/wiki/Attractor . The topic is really rather complex. The take home message is that you have to check not just :DIS, but also other terms to make sure that you really have found the fixed point and are not stuck at some more complex quasi solution. There is an undocumented parameter :MV which can be checked for orbital dependent parameters; it should be less than 1% for a decent solution in my estimation. N.B., the next mixer release will have an additional option PUSH which takes some steps to try and reduce some of these issues. Unfortunately if the underlying problem is chaotic (in the mathematical sense) it becomes very complicated and I don't have simple solutions. --- 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 Aug 3, 2015 00:52, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Then the dmat and the scf-files do not fit together ! I've noted myself that sometimes the mixer does not properly mix the dmat files, i.e. the new dmat files and the mixed ones disagree and do not converge to the same numbers. To check if this happens in your case: compare the dmats of case.scfdmup, case.dmatup/dn_unmixed (they MUST agree) and case.dmatup/dn. If the unmixed dmats contain values close to 1, but the normal (mixed) dmats don't, you have such a case. Then do: save_lapw calc_not_fully_converged cp case.dmatup_unmixed case.dmatup and dn another runsp -so Of course, l=0 means angular momentum l=0 (s). Am 03.08.2015 um 02:01 schrieb Bin Shao: The qtl lines for spin up is :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388 0.0388 0.0436 0.0436 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low There is 7 f electrons. Why the occupation number in dmat files is less than 7 (about 4)? The calculation got a magnetic solution with 7 muB and the dmat was from a GGA+SOC. I usually use the magnetic field only together with l=0. what's the meaning of l? the quantum number of angular moment? -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com mailto: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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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
Re: [Wien] How to set the occupation number in Wien2k?
Then the dmat and the scf-files do not fit together ! I've noted myself that sometimes the mixer does not properly mix the dmat files, i.e. the new dmat files and the mixed ones disagree and do not converge to the same numbers. To check if this happens in your case: compare the dmats of case.scfdmup, case.dmatup/dn_unmixed (they MUST agree) and case.dmatup/dn. If the unmixed dmats contain values close to 1, but the normal (mixed) dmats don't, you have such a case. Then do: save_lapw calc_not_fully_converged cp case.dmatup_unmixed case.dmatup and dn another runsp -so Of course, l=0 means angular momentum l=0 (s). Am 03.08.2015 um 02:01 schrieb Bin Shao: The qtl lines for spin up is :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388 0.0388 0.0436 0.0436 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low There is 7 f electrons. Why the occupation number in dmat files is less than 7 (about 4)? The calculation got a magnetic solution with 7 muB and the dmat was from a GGA+SOC. I usually use the magnetic field only together with l=0. what's the meaning of l? the quantum number of angular moment? -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com mailto: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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] How to set the occupation number in Wien2k?
The qtl lines for spin up is :QTL013: 1.0036 2.8012 0.2016 6.8976 0.9330 0.9328 0.9340 0.0384 0.0388 0.0388 0.0436 0.0436 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low There is 7 f electrons. Why the occupation number in dmat files is less than 7 (about 4)? The calculation got a magnetic solution with 7 muB and the dmat was from a GGA+SOC. I usually use the magnetic field only together with l=0. what's the meaning of l? the quantum number of angular moment? -- 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
Re: [Wien] How to set the occupation number in Wien2k?
Dear Laurence Marks Thank you for your reply! Best, Bin On Mon, Aug 3, 2015 at 8:58 AM, Laurence Marks l-ma...@northwestern.edu wrote: Laurence Marks -- 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
Re: [Wien] How to set the occupation number in Wien2k?
Dear Gavin Abo, Thank you so much! Best, Bin On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo gs...@crimson.ua.edu wrote: See below. I don't know the format of the dmat file, would you please explain it? following is the context of a dmatup file. Thank you in advance! The numbers on the following two lines are followed by their corresponding labels of what they should be. 13 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system Refer to the previous post in the mailing list by Dr. Cottenier [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html ]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix of complex numbers, which is a 7x7 matrix as L=3 above. 5.76270339E-01 0.E+00 -8.66790974E-08 3.29043727E-08 -2.24161752E-07 1.72347313E-075.58531331E-05 2.30086491E-04 -5.37530708E-07 -7.01312031E-071.98862942E-09 -8.58493382E-09 5.78151009E-04 -3.74224657E-04 -8.66790974E-08 -3.29043727E-085.76633315E-01 0.E+00 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07 -1.98862942E-09 8.58493382E-09 -2.24161752E-07 -1.72347313E-075.57130017E-08 4.36780408E-08 5.77158509E-01 0.E+00 -6.12646581E-10 -1.11388230E-09 -1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05 -5.37530708E-07 -7.01312031E-07 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07 -6.12646581E-10 1.11388230E-095.75297567E-01 0.E+00 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07 -5.58531331E-05 -2.30086491E-04 -5.37530708E-07 7.01312031E-075.90667580E-05 9.47502784E-05 -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09 5.77158509E-01 0.E+00 -5.57130017E-08 4.36780408E-08 -2.24161752E-07 1.72347313E-07 1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07 -5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07 -5.57130017E-08 -4.36780408E-085.76633315E-01 0.E+00 8.66790974E-08 -3.29043727E-08 5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09 -5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04 -2.24161752E-07 -1.72347313E-078.66790974E-08 3.29043727E-08 5.76270339E-01 0.E+00 The lines below have the same format as above, but for atom 14. 14 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 5.76261515E-01 0.E+001.30110587E-07 -3.87381465E-08 -2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04 -5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09 5.56822811E-04 -3.92737053E-04 1.30110587E-07 3.87381465E-085.76667494E-01 0.E+00 -7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07 -4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07 6.72709049E-09 7.82570204E-09 -2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08 5.77143274E-01 0.E+001.03693597E-08 1.14348564E-08 -1.32001537E-07 9.39887986E-074.07689274E-05 -1.00478739E-04 -5.32417957E-07 -6.82260781E-07 -1.15173902E-04 3.27901601E-04 -1.16875692E-07 -1.48407965E-07 1.03693597E-08 -1.14348564E-085.75319573E-01 0.E+00 -1.03693597E-08 -1.14348564E-08 -1.16875692E-07 1.48407965E-07 1.15173902E-04 3.27901601E-04 -5.32417957E-07 6.82260781E-07 -4.07689274E-05 -1.00478739E-04 -1.32001537E-07 -9.39887986E-07 -1.03693597E-08 1.14348564E-08 5.77143274E-01 0.E+007.75148059E-08 -4.53572943E-08 -2.25277705E-07 1.75501792E-07 -6.72709049E-09 7.82570204E-09 -4.68619014E-07 5.95991576E-07 4.07689274E-05 1.00478739E-04 -1.16875692E-07 -1.48407965E-07 7.75148059E-08 4.53572943E-085.76667494E-01 0.E+00 -1.30110587E-07 3.87381465E-08 5.56822811E-04 3.92737053E-046.72709049E-09 -7.82570204E-09 -5.32417957E-07 6.82260781E-071.15173902E-04 -3.27901601E-04 -2.25277705E-07 -1.75501792E-07 -1.30110587E-07 -3.87381465E-08 5.76261515E-01 0.E+00 ___ 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
Re: [Wien] How to set the occupation number in Wien2k?
BTW, the spin-orbit coupling was included in the calculation. Best, Bin On Fri, Jul 31, 2015 at 4:20 PM, Bin Shao binshao1...@gmail.com wrote: Dear Gavin Abo, Thank you for your reply. The previous post is very helpful. But I am confused about the occupation number in my dmat files. According to previous post, for atom 13 (Gd^3+ f7) the occupation numbers of m = 3 2 1 0 -1 -2 -3 orbital in majority spin are 5.76270339E-01, 5.76633315E-01, 5.77158509E-01, 5.75297567E-01, 5.77143274E-01, 5.76633315E-01 and 5.76270339E-01, respectively, which are not 1. And I checked the dmatdn files in which the occupation numbers are almost zero. Why the occupation numbers in majority spin are not equal to 1? Best, Bin On Fri, Jul 31, 2015 at 2:13 PM, Bin Shao binshao1...@gmail.com wrote: Dear Gavin Abo, Thank you so much! Best, Bin On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo gs...@crimson.ua.edu wrote: See below. I don't know the format of the dmat file, would you please explain it? following is the context of a dmatup file. Thank you in advance! The numbers on the following two lines are followed by their corresponding labels of what they should be. 13 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system Refer to the previous post in the mailing list by Dr. Cottenier [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html ]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix of complex numbers, which is a 7x7 matrix as L=3 above. 5.76270339E-01 0.E+00 -8.66790974E-08 3.29043727E-08 -2.24161752E-07 1.72347313E-075.58531331E-05 2.30086491E-04 -5.37530708E-07 -7.01312031E-071.98862942E-09 -8.58493382E-09 5.78151009E-04 -3.74224657E-04 -8.66790974E-08 -3.29043727E-085.76633315E-01 0.E+00 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07 -1.98862942E-09 8.58493382E-09 -2.24161752E-07 -1.72347313E-075.57130017E-08 4.36780408E-08 5.77158509E-01 0.E+00 -6.12646581E-10 -1.11388230E-09 -1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05 -5.37530708E-07 -7.01312031E-07 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07 -6.12646581E-10 1.11388230E-095.75297567E-01 0.E+00 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07 -5.58531331E-05 -2.30086491E-04 -5.37530708E-07 7.01312031E-075.90667580E-05 9.47502784E-05 -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09 5.77158509E-01 0.E+00 -5.57130017E-08 4.36780408E-08 -2.24161752E-07 1.72347313E-07 1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07 -5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07 -5.57130017E-08 -4.36780408E-085.76633315E-01 0.E+00 8.66790974E-08 -3.29043727E-08 5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09 -5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04 -2.24161752E-07 -1.72347313E-078.66790974E-08 3.29043727E-08 5.76270339E-01 0.E+00 The lines below have the same format as above, but for atom 14. 14 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 5.76261515E-01 0.E+001.30110587E-07 -3.87381465E-08 -2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04 -5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09 5.56822811E-04 -3.92737053E-04 1.30110587E-07 3.87381465E-085.76667494E-01 0.E+00 -7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07 -4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07 6.72709049E-09 7.82570204E-09 -2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08 5.77143274E-01 0.E+001.03693597E-08 1.14348564E-08 -1.32001537E-07 9.39887986E-074.07689274E-05 -1.00478739E-04 -5.32417957E-07 -6.82260781E-07 -1.15173902E-04 3.27901601E-04 -1.16875692E-07 -1.48407965E-07 1.03693597E-08 -1.14348564E-085.75319573E-01 0.E+00 -1.03693597E-08 -1.14348564E-08 -1.16875692E-07 1.48407965E-07 1.15173902E-04 3.27901601E-04 -5.32417957E-07 6.82260781E-07 -4.07689274E-05 -1.00478739E-04 -1.32001537E-07 -9.39887986E-07 -1.03693597E-08 1.14348564E-08 5.77143274E-01 0.E+007.75148059E-08 -4.53572943E-08 -2.25277705E-07 1.75501792E-07 -6.72709049E-09 7.82570204E-09 -4.68619014E-07 5.95991576E-07 4.07689274E-05 1.00478739E-04 -1.16875692E-07 -1.48407965E-07 7.75148059E-08 4.53572943E-085.76667494E-01 0.E+00 -1.30110587E-07 3.87381465E-08 5.56822811E-04 3.92737053E-046.72709049E-09 -7.82570204E-09 -5.32417957E-07 6.82260781E-071.15173902E-04 -3.27901601E-04 -2.25277705E-07
Re: [Wien] How to set the occupation number in Wien2k?
Dear Prof. Blaha and all, I don't know the format of the dmat file, would you please explain it? following is the context of a dmatup file. Thank you in advance! - 13 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 5.76270339E-01 0.E+00 -8.66790974E-08 3.29043727E-08 -2.24161752E-07 1.72347313E-075.58531331E-05 2.30086491E-04 -5.37530708E-07 -7.01312031E-071.98862942E-09 -8.58493382E-09 5.78151009E-04 -3.74224657E-04 -8.66790974E-08 -3.29043727E-085.76633315E-01 0.E+00 5.57130017E-08 -4.36780408E-08 -1.21969818E-07 1.46047202E-07 5.90667580E-05 -9.47502784E-05 -4.68993581E-07 -5.95444548E-07 -1.98862942E-09 8.58493382E-09 -2.24161752E-07 -1.72347313E-075.57130017E-08 4.36780408E-08 5.77158509E-01 0.E+00 -6.12646581E-10 -1.11388230E-09 -1.47774878E-07 9.52462899E-07 -5.90667580E-05 9.47502784E-05 -5.37530708E-07 -7.01312031E-07 5.58531331E-05 -2.30086491E-04 -1.21969818E-07 -1.46047202E-07 -6.12646581E-10 1.11388230E-095.75297567E-01 0.E+00 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07 -5.58531331E-05 -2.30086491E-04 -5.37530708E-07 7.01312031E-075.90667580E-05 9.47502784E-05 -1.47774878E-07 -9.52462899E-076.12646581E-10 -1.11388230E-09 5.77158509E-01 0.E+00 -5.57130017E-08 4.36780408E-08 -2.24161752E-07 1.72347313E-07 1.98862942E-09 8.58493382E-09 -4.68993581E-07 5.95444548E-07 -5.90667580E-05 -9.47502784E-05 -1.21969818E-07 -1.46047202E-07 -5.57130017E-08 -4.36780408E-085.76633315E-01 0.E+00 8.66790974E-08 -3.29043727E-08 5.78151009E-04 3.74224657E-04 -1.98862942E-09 -8.58493382E-09 -5.37530708E-07 7.01312031E-07 -5.58531331E-05 2.30086491E-04 -2.24161752E-07 -1.72347313E-078.66790974E-08 3.29043727E-08 5.76270339E-01 0.E+00 14 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 5.76261515E-01 0.E+001.30110587E-07 -3.87381465E-08 -2.25277705E-07 1.75501792E-07 -1.15173902E-04 -3.27901601E-04 -5.32417957E-07 -6.82260781E-07 -6.72709049E-09 -7.82570204E-09 5.56822811E-04 -3.92737053E-04 1.30110587E-07 3.87381465E-085.76667494E-01 0.E+00 -7.75148059E-08 4.53572943E-08 -1.16875692E-07 1.48407965E-07 -4.07689274E-05 1.00478739E-04 -4.68619014E-07 -5.95991576E-07 6.72709049E-09 7.82570204E-09 -2.25277705E-07 -1.75501792E-07 -7.75148059E-08 -4.53572943E-08 5.77143274E-01 0.E+001.03693597E-08 1.14348564E-08 -1.32001537E-07 9.39887986E-074.07689274E-05 -1.00478739E-04 -5.32417957E-07 -6.82260781E-07 -1.15173902E-04 3.27901601E-04 -1.16875692E-07 -1.48407965E-07 1.03693597E-08 -1.14348564E-085.75319573E-01 0.E+00 -1.03693597E-08 -1.14348564E-08 -1.16875692E-07 1.48407965E-07 1.15173902E-04 3.27901601E-04 -5.32417957E-07 6.82260781E-07 -4.07689274E-05 -1.00478739E-04 -1.32001537E-07 -9.39887986E-07 -1.03693597E-08 1.14348564E-08 5.77143274E-01 0.E+007.75148059E-08 -4.53572943E-08 -2.25277705E-07 1.75501792E-07 -6.72709049E-09 7.82570204E-09 -4.68619014E-07 5.95991576E-07 4.07689274E-05 1.00478739E-04 -1.16875692E-07 -1.48407965E-07 7.75148059E-08 4.53572943E-085.76667494E-01 0.E+00 -1.30110587E-07 3.87381465E-08 5.56822811E-04 3.92737053E-046.72709049E-09 -7.82570204E-09 -5.32417957E-07 6.82260781E-071.15173902E-04 -3.27901601E-04 -2.25277705E-07 -1.75501792E-07 -1.30110587E-07 -3.87381465E-08 5.76261515E-01 0.E+00 15 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 5.79105531E-01 0.E+005.68524961E-08 -2.64274454E-08 -1.25454263E-07 1.55945590E-08 -7.65780707E-05 -1.65560451E-04 -3.64139093E-07 -3.51643524E-07 -3.83747134E-08 -1.02980616E-08 8.48249718E-04 -8.02329527E-04 5.68524961E-08 2.64274454E-085.79413329E-01 0.E+00 -3.75010176E-08 5.40545717E-08 -1.40686856E-09 6.27484363E-10 7.38149567E-05 2.11893162E-04 -2.52676732E-07 -4.58406152E-07 3.83747134E-08 1.02980616E-08 -1.25454263E-07 -1.55945590E-08 -3.75010176E-08 -5.40545717E-08 5.79897464E-01 0.E+001.74143768E-08 -4.93361326E-08 -9.95521953E-08 6.21839288E-07 -7.38149567E-05 -2.11893162E-04 -3.64139093E-07 -3.51643524E-07 -7.65780707E-05 1.65560451E-04 -1.40686856E-09 -6.27484363E-10 1.74143768E-08 4.93361326E-085.78165317E-01 0.E+00 -1.74143768E-08 4.93361326E-08 -1.40686856E-09 6.27484363E-10 7.65780707E-05 1.65560451E-04 -3.64139093E-07 3.51643524E-077.38149567E-05 -2.11893162E-04 -9.95521953E-08 -6.21839288E-07 -1.74143768E-08 -4.93361326E-08 5.79897464E-01 0.E+003.75010176E-08 -5.40545717E-08
Re: [Wien] How to set the occupation number in Wien2k?
Dear Prof. P.Blaha, Thank you very much! Best, Bin Shao On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: In an GGA+U calculation you can manipulate case.dmatup/dn and specify occupations as you like. (Note, this will most likely also involve off-diagonal elements because you need to form real-spherical harmonics out of the complex dmats). Then runx orb -up/dn(producing case.vorbup/dn runsp -orbc makes a constraint calculations with fixed orbital potentials. However, there is no guarantee that this leads then the the desired occupancy !! All it does is: it will lower the potential of the occupied orbitals and if this shift is large enough, it may work. after scf you can use x lapwdm -up/dn to create new case.damt (and check if this has the desired occupation). Eventually afterwards you continue with runsp -orb to see if this configuration remains (meta-)stable or if the dmats change back to something differently ... Alternatively, you can treat 4f electrons as core with a specific number of 4f electrons. I think there is some description by P.Novak on the web for this. (I would not recommend this) On 07/16/2015 09:55 AM, Bin Shao wrote: Dear all, I want to calculate an excited state of Er ion and need to set the occupation number of f electron. Can we achieve it in Wien2k? Since the orbital occupations are expressed into a spherical harmonics basis, can we set them manually and do a constrained DFT calculation? any comments will be appreciated and thank you in advance, Best regards, Bin Shao -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com mailto: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 -- 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 -- 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
