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 0.000000 0.000000 0.000000 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 0.00000000E+00 -8.66790974E-08 3.29043727E-08 >>> -2.24161752E-07 1.72347313E-07 5.58531331E-05 2.30086491E-04 >>> -5.37530708E-07 -7.01312031E-07 1.98862942E-09 -8.58493382E-09 >>> 5.78151009E-04 -3.74224657E-04 >>> -8.66790974E-08 -3.29043727E-08 5.76633315E-01 0.00000000E+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-07 5.57130017E-08 4.36780408E-08 >>> 5.77158509E-01 0.00000000E+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-09 5.75297567E-01 0.00000000E+00 >>> 6.12646581E-10 1.11388230E-09 -1.21969818E-07 1.46047202E-07 >>> -5.58531331E-05 -2.30086491E-04 >>> -5.37530708E-07 7.01312031E-07 5.90667580E-05 9.47502784E-05 >>> -1.47774878E-07 -9.52462899E-07 6.12646581E-10 -1.11388230E-09 >>> 5.77158509E-01 0.00000000E+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-08 5.76633315E-01 0.00000000E+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-07 8.66790974E-08 3.29043727E-08 >>> 5.76270339E-01 0.00000000E+00 >>> >>> >>> The lines below have the same format as above, but for atom 14. >>> >>> >>> 14 atom density matrix >>> 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal >>> system >>> 5.76261515E-01 0.00000000E+00 1.30110587E-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-08 5.76667494E-01 0.00000000E+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 0.00000000E+00 1.03693597E-08 1.14348564E-08 >>> -1.32001537E-07 9.39887986E-07 4.07689274E-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-08 5.75319573E-01 0.00000000E+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 0.00000000E+00 7.75148059E-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-08 5.76667494E-01 0.00000000E+00 >>> -1.30110587E-07 3.87381465E-08 >>> 5.56822811E-04 3.92737053E-04 6.72709049E-09 -7.82570204E-09 >>> -5.32417957E-07 6.82260781E-07 1.15173902E-04 -3.27901601E-04 >>> -2.25277705E-07 -1.75501792E-07 -1.30110587E-07 -3.87381465E-08 >>> 5.76261515E-01 0.00000000E+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 >> > > > > -- > Bin Shao > Postdoc > Department of Physics, Tsinghua University > Beijing 100084, P. R. China > Email: binshao1...@gmail.com > -- 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