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 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system 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 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 15 atom density matrix 3 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system 5.79105531E-01 0.00000000E+00 5.68524961E-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-08 5.79413329E-01 0.00000000E+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 0.00000000E+00 1.74143768E-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-08 5.78165317E-01 0.00000000E+00 -1.74143768E-08 4.93361326E-08 -1.40686856E-09 6.27484363E-10 7.65780707E-05 1.65560451E-04 -3.64139093E-07 3.51643524E-07 7.38149567E-05 -2.11893162E-04 -9.95521953E-08 -6.21839288E-07 -1.74143768E-08 -4.93361326E-08 5.79897464E-01 0.00000000E+00 3.75010176E-08 -5.40545717E-08 -1.25454263E-07 1.55945590E-08 -3.83747134E-08 1.02980616E-08 -2.52676732E-07 4.58406152E-07 -7.38149567E-05 2.11893162E-04 -1.40686856E-09 -6.27484363E-10 3.75010176E-08 5.40545717E-08 5.79413329E-01 0.00000000E+00 -5.68524961E-08 2.64274454E-08 8.48249718E-04 8.02329527E-04 3.83747134E-08 -1.02980616E-08 -3.64139093E-07 3.51643524E-07 7.65780707E-05 -1.65560451E-04 -1.25454263E-07 -1.55945590E-08 -5.68524961E-08 -2.64274454E-08 5.79105531E-01 0.00000000E+00 -------------------------------------------------------------------------------------------------------------- Best, Bin On Fri, Jul 17, 2015 at 8:41 PM, Bin Shao <binshao1...@gmail.com> wrote: > 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 run x 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.at WIEN2k: 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 > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com
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