[Wien] how to relax atom position in no-collinear wien2k calculation
Dear all: I use the no-collinear wien2k code to relax atom position. As I usually do in the collinear wien2k code(there is no problem in collinear code calculation), I change the case.inm file switch parameter MSR1 to MSR1a. And when I run the program, I use option runncm -fc 1 -cc 0.0001 -ec 0.0001 . But after self-consistent cycle, the case.struct file is the same as I input. There is no change. So I want to ask, how to operation in correct way to relax the atom position? Best wishes! -- Xu yuanji University of Chinese Academy of Sciences (UCAS) E-mail: yuanj...@iphy.ac.cn ___ 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] LDA+U and external magnetic field
Dear all, I intend to calculated the split of f-band in the external magnetic field. Normally, the Hubbard U should be applied to the f-orbital. So how to achieve LDA+U and the external magnetic field in a single scf calculation? Best, Bin -- 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
