mirror of https://github.com/abinit/abinit.git
768 lines
28 KiB
Plaintext
768 lines
28 KiB
Plaintext
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Version 4.3.0 of CUT3D
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(sequential version, prepared for a P6/Linux computer)
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Copyright (C) 1998-2003 ABINIT group .
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CUT3D comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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Starting date : Wed 18 Feb 2004.
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What is the name of the 3D function (density, potential or wavef) file ?
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=> Your 3D function file is : t36o_WFK
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Does this file contain formatted 3D ASCII data (=0)
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or unformatted binary header + 3D data (=1) ?
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1 => Your file contains unformatted binary header + 3D data
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The information it contains should be sufficient.
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cut3d : read file t36o_WFK from unit number 19.
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===============================================================================
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ECHO of the ABINIT file header
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First record :
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codvsn,headform,fform = 4.3.0 42 2
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Second record :
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bantot,intxc,ixc,natom = 18 1 2 1
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ngfft(1:3),nkpt = 27 27 27 1
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nspden,nspinor = 1 2
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nsppol,nsym,npsp,ntypat,occopt,pertcase= 1 48 1 1 7 0
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ecut,ecutsm = 5.0000000000E+00 0.0000000000E+00
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ecut_eff = 5.0000000000E+00
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qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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rprimd(1:3,1) = -7.2500000000E+00 7.2500000000E+00 7.2500000000E+00
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rprimd(1:3,2) = 7.2500000000E+00 -7.2500000000E+00 7.2500000000E+00
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rprimd(1:3,3) = 7.2500000000E+00 7.2500000000E+00 -7.2500000000E+00
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stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 1.0000000000E-02
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Third record :
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istwfk= 1
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nband = 18
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npwarr= 791
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so_typat= 2
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symafm=
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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symrel=
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1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
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-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
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0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
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0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
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1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
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0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
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-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
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0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
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1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
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0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
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-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
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1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
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-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
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0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
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type = 1
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kptns = (max 50 k-points will be written)
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0.000000E+00 0.000000E+00 0.000000E+00
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occ =
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1.00 1.00 0.54 0.54 0.54 0.54 0.41 0.41 0.00 0.00
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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
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tnons =
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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znucl= 73.00
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Pseudopotential info :
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title=Hartwigsen-Goedecker-Hutter psp for Ta, from PRB58, 3641 (1998) paper
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znuclpsp= 73.00, zionpsp= 5.00, pspso= 2, pspdat=992211, pspcod= 3, pspxc= 2
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Last record :
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residm,etot,fermie= 5.008499E-11 -4.501992440263E+00 -8.782630E-02
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xred =
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0.000000E+00 0.000000E+00 0.000000E+00
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End the ECHO of the ABINIT file header
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===============================================================================
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===========================================================
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ECHO important input variables ...
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Dimensional primitive vectors (ABINIT equivalent : rprimd):
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-7.250000E+00 7.250000E+00 7.250000E+00
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7.250000E+00 -7.250000E+00 7.250000E+00
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7.250000E+00 7.250000E+00 -7.250000E+00
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Grid density (ABINIT equivalent : ngfft): 27 27 27
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Number of atoms : 1
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Number of atomic types: 1
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# Atomic positions (cartesian coordinates - Bohr)
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1 0.000000E+00 0.000000E+00 0.000000E+00
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This file is a WF file.
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=> Your k-point is : 1
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For which band ? (1 to 18)
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=> Your band number is : 1
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=> Your spin polarisation number is : 1
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nspinor = 2
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For which spinor component ?
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=> Your spinor component is : 1
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Do you want the atomic analysis for this state :
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(kpt,band)= ( 1 1)?
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If yes, enter the radius of the atomic spheres, in bohr
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If no, enter 0
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You entered ratsph= 6.25000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 2.236068E+00 8.790000E+01 879
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Angular analysis
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Atom # 1 is Ta, in-sphere charge = 0.711088
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l=0, charge=0.710836, m=-l,l splitting: 0.711
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l=1, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000
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l=2, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
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l=3, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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l=4, charge=0.000251, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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Sum of angular contributions for all atomic spheres
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l=0, charge =0.710836 proportion =0.999647
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l=1, charge =0.000000 proportion =0.000000
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l=2, charge =0.000000 proportion =0.000000
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l=3, charge =0.000000 proportion =0.000000
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l=4, charge =0.000251 proportion =0.000353
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Total over all atoms and l=0 to 4 : 0.711088
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dens_in_sph : this state is not normalized : norm= 0.73621
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dens_in_sph : this state is not normalized in real space : norm= 0.73621
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.67188219
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3D wave function was read. Ready for further treatment.
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===========================================================
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What is your choice ? Type:
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1 => 3D formatted real and imaginary data
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(output the bare 3D data - two column,R,I)
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2 => 3D formatted real data
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(output the bare 3D data - one column)
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3 => 3D formatted imaginary data
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(output the bare 3D data - one column)
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4 => 3D indexed real and imaginary data
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(3D data, preceeded by 3D index)
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5 => 3D indexed real data
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(bare 3D data, preceeded by 3D index)
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6 => 3D indexed imaginary data
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(bare 3D data, preceeded by 3D index)
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7 => 3D Data Explorer formatted data
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(Real file and Imaginary file)
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8 => 3D Data Explorer formatted data
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(Only the Real file)
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9 => 3D Data Explorer formatted data
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(Only the Imaginary file)
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10 => 3D Data Explorer formatted data and position files
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11 => XCrysden formatted data and position files
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12 => exit to k-point / band / spin-pol loop
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Your choice is 12
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Exit inner loop
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Task 12 has been done !
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Run interpolation again? (1=default=yes,2=no)
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=> Your k-point is : 1
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For which band ? (1 to 18)
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=> Your band number is : 1
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=> Your spin polarisation number is : 1
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nspinor = 2
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For which spinor component ?
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=> Your spinor component is : 2
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Do you want the atomic analysis for this state :
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(kpt,band)= ( 1 1)?
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If yes, enter the radius of the atomic spheres, in bohr
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If no, enter 0
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You entered ratsph= 6.25000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 2.236068E+00 8.790000E+01 879
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Angular analysis
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Atom # 1 is Ta, in-sphere charge = 0.254784
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l=0, charge=0.254694, m=-l,l splitting: 0.255
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l=1, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000
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l=2, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
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l=3, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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l=4, charge=0.000090, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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Sum of angular contributions for all atomic spheres
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l=0, charge =0.254694 proportion =0.999647
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l=1, charge =0.000000 proportion =0.000000
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l=2, charge =0.000000 proportion =0.000000
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l=3, charge =0.000000 proportion =0.000000
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l=4, charge =0.000090 proportion =0.000353
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Total over all atoms and l=0 to 4 : 0.254784
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dens_in_sph : this state is not normalized : norm= 0.26379
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dens_in_sph : this state is not normalized in real space : norm= 0.26379
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.24073690
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3D wave function was read. Ready for further treatment.
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===========================================================
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What is your choice ? Type:
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1 => 3D formatted real and imaginary data
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(output the bare 3D data - two column,R,I)
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2 => 3D formatted real data
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(output the bare 3D data - one column)
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3 => 3D formatted imaginary data
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(output the bare 3D data - one column)
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4 => 3D indexed real and imaginary data
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(3D data, preceeded by 3D index)
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5 => 3D indexed real data
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(bare 3D data, preceeded by 3D index)
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6 => 3D indexed imaginary data
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(bare 3D data, preceeded by 3D index)
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7 => 3D Data Explorer formatted data
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(Real file and Imaginary file)
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8 => 3D Data Explorer formatted data
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(Only the Real file)
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9 => 3D Data Explorer formatted data
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(Only the Imaginary file)
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10 => 3D Data Explorer formatted data and position files
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11 => XCrysden formatted data and position files
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12 => exit to k-point / band / spin-pol loop
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Your choice is 12
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Exit inner loop
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Task 12 has been done !
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Run interpolation again? (1=default=yes,2=no)
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=> Your k-point is : 1
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For which band ? (1 to 18)
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=> Your band number is : 2
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=> Your spin polarisation number is : 1
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nspinor = 2
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For which spinor component ?
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=> Your spinor component is : 1
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Do you want the atomic analysis for this state :
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(kpt,band)= ( 1 2)?
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If yes, enter the radius of the atomic spheres, in bohr
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If no, enter 0
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You entered ratsph= 6.25000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 2.236068E+00 8.790000E+01 879
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Angular analysis
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Atom # 1 is Ta, in-sphere charge = 0.254784
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l=0, charge=0.254694, m=-l,l splitting: 0.255
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l=1, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000
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l=2, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
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l=3, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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l=4, charge=0.000090, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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Sum of angular contributions for all atomic spheres
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l=0, charge =0.254694 proportion =0.999647
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l=1, charge =0.000000 proportion =0.000000
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l=2, charge =0.000000 proportion =0.000000
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l=3, charge =0.000000 proportion =0.000000
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l=4, charge =0.000090 proportion =0.000353
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Total over all atoms and l=0 to 4 : 0.254784
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dens_in_sph : this state is not normalized : norm= 0.26379
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dens_in_sph : this state is not normalized in real space : norm= 0.26379
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.24073690
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3D wave function was read. Ready for further treatment.
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===========================================================
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What is your choice ? Type:
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1 => 3D formatted real and imaginary data
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(output the bare 3D data - two column,R,I)
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|
2 => 3D formatted real data
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(output the bare 3D data - one column)
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3 => 3D formatted imaginary data
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(output the bare 3D data - one column)
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4 => 3D indexed real and imaginary data
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(3D data, preceeded by 3D index)
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5 => 3D indexed real data
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(bare 3D data, preceeded by 3D index)
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|
6 => 3D indexed imaginary data
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(bare 3D data, preceeded by 3D index)
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|
7 => 3D Data Explorer formatted data
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(Real file and Imaginary file)
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8 => 3D Data Explorer formatted data
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(Only the Real file)
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9 => 3D Data Explorer formatted data
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(Only the Imaginary file)
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10 => 3D Data Explorer formatted data and position files
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11 => XCrysden formatted data and position files
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12 => exit to k-point / band / spin-pol loop
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Your choice is 12
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Exit inner loop
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Task 12 has been done !
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Run interpolation again? (1=default=yes,2=no)
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=> Your k-point is : 1
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For which band ? (1 to 18)
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=> Your band number is : 2
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=> Your spin polarisation number is : 1
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nspinor = 2
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For which spinor component ?
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=> Your spinor component is : 2
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Do you want the atomic analysis for this state :
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(kpt,band)= ( 1 2)?
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If yes, enter the radius of the atomic spheres, in bohr
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If no, enter 0
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You entered ratsph= 6.25000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 2.236068E+00 8.790000E+01 879
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Angular analysis
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Atom # 1 is Ta, in-sphere charge = 0.711088
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l=0, charge=0.710836, m=-l,l splitting: 0.711
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l=1, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000
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l=2, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
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l=3, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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l=4, charge=0.000251, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
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Sum of angular contributions for all atomic spheres
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l=0, charge =0.710836 proportion =0.999647
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l=1, charge =0.000000 proportion =0.000000
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l=2, charge =0.000000 proportion =0.000000
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l=3, charge =0.000000 proportion =0.000000
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l=4, charge =0.000251 proportion =0.000353
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Total over all atoms and l=0 to 4 : 0.711088
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dens_in_sph : this state is not normalized : norm= 0.73621
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dens_in_sph : this state is not normalized in real space : norm= 0.73621
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.67188219
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3D wave function was read. Ready for further treatment.
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===========================================================
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What is your choice ? Type:
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1 => 3D formatted real and imaginary data
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|
(output the bare 3D data - two column,R,I)
|
|
2 => 3D formatted real data
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|
(output the bare 3D data - one column)
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3 => 3D formatted imaginary data
|
|
(output the bare 3D data - one column)
|
|
4 => 3D indexed real and imaginary data
|
|
(3D data, preceeded by 3D index)
|
|
5 => 3D indexed real data
|
|
(bare 3D data, preceeded by 3D index)
|
|
6 => 3D indexed imaginary data
|
|
(bare 3D data, preceeded by 3D index)
|
|
7 => 3D Data Explorer formatted data
|
|
(Real file and Imaginary file)
|
|
8 => 3D Data Explorer formatted data
|
|
(Only the Real file)
|
|
9 => 3D Data Explorer formatted data
|
|
(Only the Imaginary file)
|
|
10 => 3D Data Explorer formatted data and position files
|
|
11 => XCrysden formatted data and position files
|
|
12 => exit to k-point / band / spin-pol loop
|
|
|
|
Your choice is 12
|
|
|
|
Exit inner loop
|
|
Task 12 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,2=no)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 18)
|
|
=> Your band number is : 3
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
nspinor = 2
|
|
|
|
For which spinor component ?
|
|
=> Your spinor component is : 1
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 3)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 6.25000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.236068E+00 8.790000E+01 879
|
|
Angular analysis
|
|
|
|
Atom # 1 is Ta, in-sphere charge = 0.635676
|
|
l=0, charge=0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000
|
|
l=2, charge=0.634972, m=-l,l splitting: 0.190 0.306 0.001 0.002 0.136
|
|
l=3, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
l=4, charge=0.000703, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Sum of angular contributions for all atomic spheres
|
|
l=0, charge =0.000000 proportion =0.000000
|
|
l=1, charge =0.000000 proportion =0.000000
|
|
l=2, charge =0.634972 proportion =0.998893
|
|
l=3, charge =0.000000 proportion =0.000000
|
|
l=4, charge =0.000703 proportion =0.001107
|
|
|
|
Total over all atoms and l=0 to 4 : 0.635676
|
|
|
|
dens_in_sph : this state is not normalized : norm= 0.64196
|
|
dens_in_sph : this state is not normalized in real space : norm= 0.64196
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.60125521
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
1 => 3D formatted real and imaginary data
|
|
(output the bare 3D data - two column,R,I)
|
|
2 => 3D formatted real data
|
|
(output the bare 3D data - one column)
|
|
3 => 3D formatted imaginary data
|
|
(output the bare 3D data - one column)
|
|
4 => 3D indexed real and imaginary data
|
|
(3D data, preceeded by 3D index)
|
|
5 => 3D indexed real data
|
|
(bare 3D data, preceeded by 3D index)
|
|
6 => 3D indexed imaginary data
|
|
(bare 3D data, preceeded by 3D index)
|
|
7 => 3D Data Explorer formatted data
|
|
(Real file and Imaginary file)
|
|
8 => 3D Data Explorer formatted data
|
|
(Only the Real file)
|
|
9 => 3D Data Explorer formatted data
|
|
(Only the Imaginary file)
|
|
10 => 3D Data Explorer formatted data and position files
|
|
11 => XCrysden formatted data and position files
|
|
12 => exit to k-point / band / spin-pol loop
|
|
|
|
Your choice is 12
|
|
|
|
Exit inner loop
|
|
Task 12 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,2=no)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 18)
|
|
=> Your band number is : 3
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
nspinor = 2
|
|
|
|
For which spinor component ?
|
|
=> Your spinor component is : 2
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 3)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 6.25000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.236068E+00 8.790000E+01 879
|
|
Angular analysis
|
|
|
|
Atom # 1 is Ta, in-sphere charge = 0.354529
|
|
l=0, charge=0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000
|
|
l=2, charge=0.354136, m=-l,l splitting: 0.002 0.162 0.001 0.186 0.002
|
|
l=3, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
l=4, charge=0.000393, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Sum of angular contributions for all atomic spheres
|
|
l=0, charge =0.000000 proportion =0.000000
|
|
l=1, charge =0.000000 proportion =0.000000
|
|
l=2, charge =0.354136 proportion =0.998893
|
|
l=3, charge =0.000000 proportion =0.000000
|
|
l=4, charge =0.000393 proportion =0.001107
|
|
|
|
Total over all atoms and l=0 to 4 : 0.354529
|
|
|
|
dens_in_sph : this state is not normalized : norm= 0.35804
|
|
dens_in_sph : this state is not normalized in real space : norm= 0.35804
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.33489296
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
1 => 3D formatted real and imaginary data
|
|
(output the bare 3D data - two column,R,I)
|
|
2 => 3D formatted real data
|
|
(output the bare 3D data - one column)
|
|
3 => 3D formatted imaginary data
|
|
(output the bare 3D data - one column)
|
|
4 => 3D indexed real and imaginary data
|
|
(3D data, preceeded by 3D index)
|
|
5 => 3D indexed real data
|
|
(bare 3D data, preceeded by 3D index)
|
|
6 => 3D indexed imaginary data
|
|
(bare 3D data, preceeded by 3D index)
|
|
7 => 3D Data Explorer formatted data
|
|
(Real file and Imaginary file)
|
|
8 => 3D Data Explorer formatted data
|
|
(Only the Real file)
|
|
9 => 3D Data Explorer formatted data
|
|
(Only the Imaginary file)
|
|
10 => 3D Data Explorer formatted data and position files
|
|
11 => XCrysden formatted data and position files
|
|
12 => exit to k-point / band / spin-pol loop
|
|
|
|
Your choice is 12
|
|
|
|
Exit inner loop
|
|
Task 12 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,2=no)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 18)
|
|
=> Your band number is : 4
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
nspinor = 2
|
|
|
|
For which spinor component ?
|
|
=> Your spinor component is : 1
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 4)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 6.25000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.236068E+00 8.790000E+01 879
|
|
Angular analysis
|
|
|
|
Atom # 1 is Ta, in-sphere charge = 0.354529
|
|
l=0, charge=0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000
|
|
l=2, charge=0.354136, m=-l,l splitting: 0.002 0.186 0.001 0.162 0.002
|
|
l=3, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
l=4, charge=0.000393, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Sum of angular contributions for all atomic spheres
|
|
l=0, charge =0.000000 proportion =0.000000
|
|
l=1, charge =0.000000 proportion =0.000000
|
|
l=2, charge =0.354136 proportion =0.998893
|
|
l=3, charge =0.000000 proportion =0.000000
|
|
l=4, charge =0.000393 proportion =0.001107
|
|
|
|
Total over all atoms and l=0 to 4 : 0.354529
|
|
|
|
dens_in_sph : this state is not normalized : norm= 0.35804
|
|
dens_in_sph : this state is not normalized in real space : norm= 0.35804
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.33489296
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
1 => 3D formatted real and imaginary data
|
|
(output the bare 3D data - two column,R,I)
|
|
2 => 3D formatted real data
|
|
(output the bare 3D data - one column)
|
|
3 => 3D formatted imaginary data
|
|
(output the bare 3D data - one column)
|
|
4 => 3D indexed real and imaginary data
|
|
(3D data, preceeded by 3D index)
|
|
5 => 3D indexed real data
|
|
(bare 3D data, preceeded by 3D index)
|
|
6 => 3D indexed imaginary data
|
|
(bare 3D data, preceeded by 3D index)
|
|
7 => 3D Data Explorer formatted data
|
|
(Real file and Imaginary file)
|
|
8 => 3D Data Explorer formatted data
|
|
(Only the Real file)
|
|
9 => 3D Data Explorer formatted data
|
|
(Only the Imaginary file)
|
|
10 => 3D Data Explorer formatted data and position files
|
|
11 => XCrysden formatted data and position files
|
|
12 => exit to k-point / band / spin-pol loop
|
|
|
|
Your choice is 12
|
|
|
|
Exit inner loop
|
|
Task 12 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,2=no)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 18)
|
|
=> Your band number is : 4
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
nspinor = 2
|
|
|
|
For which spinor component ?
|
|
=> Your spinor component is : 2
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 4)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 6.25000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.236068E+00 8.790000E+01 879
|
|
Angular analysis
|
|
|
|
Atom # 1 is Ta, in-sphere charge = 0.635676
|
|
l=0, charge=0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000
|
|
l=2, charge=0.634972, m=-l,l splitting: 0.136 0.002 0.001 0.306 0.190
|
|
l=3, charge=0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
l=4, charge=0.000703, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Sum of angular contributions for all atomic spheres
|
|
l=0, charge =0.000000 proportion =0.000000
|
|
l=1, charge =0.000000 proportion =0.000000
|
|
l=2, charge =0.634972 proportion =0.998893
|
|
l=3, charge =0.000000 proportion =0.000000
|
|
l=4, charge =0.000703 proportion =0.001107
|
|
|
|
Total over all atoms and l=0 to 4 : 0.635676
|
|
|
|
dens_in_sph : this state is not normalized : norm= 0.64196
|
|
dens_in_sph : this state is not normalized in real space : norm= 0.64196
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.60125521
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
1 => 3D formatted real and imaginary data
|
|
(output the bare 3D data - two column,R,I)
|
|
2 => 3D formatted real data
|
|
(output the bare 3D data - one column)
|
|
3 => 3D formatted imaginary data
|
|
(output the bare 3D data - one column)
|
|
4 => 3D indexed real and imaginary data
|
|
(3D data, preceeded by 3D index)
|
|
5 => 3D indexed real data
|
|
(bare 3D data, preceeded by 3D index)
|
|
6 => 3D indexed imaginary data
|
|
(bare 3D data, preceeded by 3D index)
|
|
7 => 3D Data Explorer formatted data
|
|
(Real file and Imaginary file)
|
|
8 => 3D Data Explorer formatted data
|
|
(Only the Real file)
|
|
9 => 3D Data Explorer formatted data
|
|
(Only the Imaginary file)
|
|
10 => 3D Data Explorer formatted data and position files
|
|
11 => XCrysden formatted data and position files
|
|
12 => exit to k-point / band / spin-pol loop
|
|
|
|
Your choice is 12
|
|
|
|
Exit inner loop
|
|
Task 12 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,2=no)
|
|
|
|
Thank you for using me
|
|
|