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 <[email protected]> wrote: > Dear Gavin Abo, > > Thank you so much! > > Best, > > Bin > > On Fri, Jul 31, 2015 at 12:12 PM, Gavin Abo <[email protected]> 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 >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> >> > > > -- > Bin Shao > Postdoc > Department of Physics, Tsinghua University > Beijing 100084, P. R. China > Email: [email protected] > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: [email protected]
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