[Wien] Plotting charge density for CBM and VBM
Dear users and developers, I want to plot the charge density at the VBM and CBM (both occur at different symmetry points in the Brillouin zone) of my indirect band gap semiconductor. How do I do that? -- Dileep Krishnan, Int. Ph. D Student, International Centre for Materials Science (ICMS), Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, Bangalore-560064, INDIA. ___ 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] Plotting charge density for CBM and VBM
Hi, With the option "-all X Y" for lapw2 (see user's guide) you can generate the charge density of only the electrons whose eigenvalues are in the range [X,Y] Rydberg (chosen for either the VBM or the CBM). This generates case.clmval that can be plotted with lapw5. F. Tran On Thu, 30 Jul 2015, Dileep Krishnan wrote: Dear users and developers, I want to plot the charge density at the VBM and CBM (both occur at different symmetry points in the Brillouin zone) of my indirect band gap semiconductor. How do I do that? -- Dileep Krishnan, Int. Ph. D Student, International Centre for Materials Science (ICMS), Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Jakkur, Bangalore-560064, INDIA. ___ 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?
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 -1.25
Re: [Wien] How to set the occupation number in Wien2k?
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
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 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
