Dear Peter, Many thanks! Best wishes, Bing -------------------------------------------- On Tue, 9/23/14, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote:
Subject: Re: [Wien] why the extremely small RMT occurs in the unit cell? To: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> Received: Tuesday, September 23, 2014, 1:42 PM This is a rhombohedral structure !!! The most common problems are: For Lattice parameters you need to specify the HEXAGONAL a,a,c atomic coordinates you need to put them in RHOMBOHEDRAL coordinates You won't find this information in a "single exp. paper", because nobody mixes the information like that. Read the UG how to convert from H to R coordinates. Just count the number of atoms in your cell. For instance I see 6 Zn atoms 6 Cl atoms, ... so this can hardly make Zn"3" B7O13 Cl"1" and similar for B and O Am 22.09.2014 18:17, schrieb Bing Zhou: > Dear all, > I am puzzled by the extremely small RMT in the following unit cell, did I do something wrong? could you please check the case.struct and help me out? > Thanks! > Bing > > Mi et al, Zn3B7O13Cl > R LATTICE,NONEQUIV.ATOMS: 10161_R3c > MODE OF CALC=RELA unit=bohr > 16.133071 16.133071 39.624719 90.000000 90.000000120.000000 > ATOM -1: X=0.14634999 Y=0.29415000 Z=0.32700000 > MULT= 6 ISPLIT= 8 > ATOM -1:X= 0.29415000 Y=0.32700000 Z=0.14634999 > ATOM -1:X= 0.64634999 Y=0.82700000 Z=0.79415000 > ATOM -1:X= 0.32700000 Y=0.14634999 Z=0.29415000 > ATOM -1:X= 0.82700000 Y=0.79415000 Z=0.64634999 > ATOM -1:X= 0.79415000 Y=0.64634999 Z=0.82700000 > Zn NPT= 781 R0=0.00005000 RMT= 1.3400 Z: 30.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -2: X=0.00000000 Y=0.00000000 Z=0.26670000 > MULT= 6 ISPLIT= 8 > ATOM -2:X= 0.00000000 Y=0.26670000 Z=0.00000000 > ATOM -2:X= 0.50000000 Y=0.76670000 Z=0.50000000 > ATOM -2:X= 0.26670000 Y=0.00000000 Z=0.00000000 > ATOM -2:X= 0.76670000 Y=0.50000000 Z=0.50000000 > ATOM -2:X= 0.50000000 Y=0.50000000 Z=0.76670000 > Cl NPT= 781 R0=0.00010000 RMT= 1.2200 Z: 17.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -3: X=0.16450001 Y=0.83470000 Z=0.08310000 > MULT= 6 ISPLIT= 8 > ATOM -3:X= 0.83470000 Y=0.08310000 Z=0.16450001 > ATOM -3:X= 0.66450001 Y=0.58310000 Z=0.33470000 > ATOM -3:X= 0.08310000 Y=0.16450001 Z=0.83470000 > ATOM -3:X= 0.58310000 Y=0.33470000 Z=0.66450001 > ATOM -3:X= 0.33470000 Y=0.66450001 Z=0.58310000 > B NPT= 781 R0=0.00010000 RMT= 0.3700 Z: 5.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -4: X=0.10220001 Y=0.89750000 Z=0.97120000 > MULT= 6 ISPLIT= 8 > ATOM -4:X= 0.89750000 Y=0.97120000 Z=0.10220001 > ATOM -4:X= 0.60220001 Y=0.47120000 Z=0.39750000 > ATOM -4:X= 0.97120000 Y=0.10220001 Z=0.89750000 > ATOM -4:X= 0.47120000 Y=0.39750000 Z=0.60220001 > ATOM -4:X= 0.39750000 Y=0.60220001 Z=0.47120000 > B NPT= 781 R0=0.00010000 RMT= 0.3700 Z: 5.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -5: X=0.00000000 Y=0.00000000 Z=0.10170000 > MULT= 6 ISPLIT= 8 > ATOM -5:X= 0.00000000 Y=0.10170000 Z=0.00000000 > ATOM -5:X= 0.50000000 Y=0.60170000 Z=0.50000000 > ATOM -5:X= 0.10170000 Y=0.00000000 Z=0.00000000 > ATOM -5:X= 0.60170000 Y=0.50000000 Z=0.50000000 > ATOM -5:X= 0.50000000 Y=0.50000000 Z=0.60170000 > B NPT= 781 R0=0.00010000 RMT= 0.3700 Z: 5.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -6: X=0.00000000 Y=0.00000000 Z=0.98910000 > MULT= 6 ISPLIT= 8 > ATOM -6:X= 0.00000000 Y=0.98910000 Z=0.00000000 > ATOM -6:X= 0.50000000 Y=0.48910000 Z=0.50000000 > ATOM -6:X= 0.98910000 Y=0.00000000 Z=0.00000000 > ATOM -6:X= 0.48910000 Y=0.50000000 Z=0.50000000 > ATOM -6:X= 0.50000000 Y=0.50000000 Z=0.48910000 > O NPT= 781 R0=0.00010000 RMT= 0.0900 Z: 8.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -7: X=0.83969999 Y=0.99970000 Z=0.10500000 > MULT= 6 ISPLIT= 8 > ATOM -7:X= 0.99970000 Y=0.10500000 Z=0.83969999 > ATOM -7:X= 0.33969999 Y=0.60500000 Z=0.49970000 > ATOM -7:X= 0.10500000 Y=0.83969999 Z=0.99970000 > ATOM -7:X= 0.60500000 Y=0.49970000 Z=0.33969999 > ATOM -7:X= 0.49970000 Y=0.33969999 Z=0.60500000 > O NPT= 781 R0=0.00010000 RMT= 0.0900 Z: 8.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -8: X=0.29140000 Y=0.26330000 Z=0.96390000 > MULT= 6 ISPLIT= 8 > ATOM -8:X= 0.26330000 Y=0.96390000 Z=0.29140000 > ATOM -8:X= 0.79140000 Y=0.46390000 Z=0.76330000 > ATOM -8:X= 0.96390000 Y=0.29140000 Z=0.26330000 > ATOM -8:X= 0.46390000 Y=0.76330000 Z=0.79140000 > ATOM -8:X= 0.76330000 Y=0.79140000 Z=0.46390000 > O NPT= 781 R0=0.00010000 RMT= 0.0900 Z: 8.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -9: X=0.19720000 Y=0.97660000 Z=0.91210000 > MULT= 6 ISPLIT= 8 > ATOM -9:X= 0.97660000 Y=0.91210000 Z=0.19720000 > ATOM -9:X= 0.69720000 Y=0.41210000 Z=0.47660000 > ATOM -9:X= 0.91210000 Y=0.19720000 Z=0.97660000 > ATOM -9:X= 0.41210000 Y=0.47660000 Z=0.69720000 > ATOM -9:X= 0.47660000 Y=0.69720000 Z=0.41210000 > O NPT= 781 R0=0.00010000 RMT= 0.0900 Z: 8.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > ATOM -10: X=0.69260001 Y=0.76990000 Z=0.02120000 > MULT= 6 ISPLIT= 8 > ATOM -10:X= 0.76990000 Y=0.02120000 Z=0.69260001 > ATOM -10:X= 0.19260001 Y=0.52120000 Z=0.26990000 > ATOM -10:X= 0.02120000 Y=0.69260001 Z=0.76990000 > ATOM -10:X= 0.52120000 Y=0.26990000 Z=0.19260001 > ATOM -10:X= 0.26990000 Y=0.19260001 Z=0.52120000 > O NPT= 781 R0=0.00010000 RMT= 0.0900 Z: 8.0 > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 0 NUMBER OF SYMMETRY OPERATIONS > > > > _______________________________________________ > 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 > -- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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