mirror of https://github.com/abinit/abinit.git
1196 lines
45 KiB
Plaintext
1196 lines
45 KiB
Plaintext
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.Version 9.0.0 of CUT3D
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.(MPI version, prepared for a x86_64_linux_gnu9.2 computer)
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.Copyright (C) 1998-2025 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.txt .
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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 : Mon 24 Feb 2020.
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- ( at 16h16 )
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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: t38o_DS2_WFK
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- Your file contains unformatted binary header + 3D data
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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 = 9.0.0 80 2
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Second record :
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bantot,intxc,ixc,natom = 24 0 1 2
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ngfft(1:3),nkpt = 20 20 20 3
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nspden,nspinor = 1 1
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nsppol,nsym,npsp,ntypat = 1 48 1 1
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occopt,pertcase,usepaw = 1 0 0
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ecut,ecutdg,ecutsm = 8.0000000000E+00 8.0000000000E+00 0.0000000000E+00
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ecut_eff = 8.0000000000E+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) = 0.0000000000E+00 5.0900000000E+00 5.0900000000E+00
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rprimd(1:3,2) = 5.0900000000E+00 0.0000000000E+00 5.0900000000E+00
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rprimd(1:3,3) = 5.0900000000E+00 5.0900000000E+00 0.0000000000E+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 1 1
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nband = 8 8 8
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npwarr= 283 302 272
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so_psp= 1
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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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0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
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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 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 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 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 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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0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 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 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
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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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1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
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type = 1 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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0.000000E+00 5.000000E-01 5.000000E-01
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5.000000E-01 5.000000E-01 5.000000E-01
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wtk =
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1.00 1.00 1.00
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occ =
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2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 2.00 2.00
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2.00 2.00 0.00 0.00 0.00 0.00 2.00 2.00 2.00 2.00
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0.00 0.00 0.00 0.00
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tnons =
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
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znucl= 14.00
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Pseudopotential info :
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title= Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
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znuclpsp= 14.00, zionpsp= 4.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
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lmnmax = 2
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Last record :
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residm,etot,fermie= 8.341161E-17 -8.866223895987E+00 1.938279E-01
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xred =
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0.000000E+00 0.000000E+00 0.000000E+00
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2.500000E-01 2.500000E-01 2.500000E-01
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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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0.000000E+00 5.090000E+00 5.090000E+00
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5.090000E+00 0.000000E+00 5.090000E+00
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5.090000E+00 5.090000E+00 0.000000E+00
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Grid density (ABINIT equivalent: ngfft): 20 20 20
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Number of atoms : 2
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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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2 2.545000E+00 2.545000E+00 2.545000E+00
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This file is a WF file.
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For which k-points? (1 to 3)
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=> Your k-point is : 1
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For which band ? (1 to 8)
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=> Your band number is : 1
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=> Your spin polarisation number is : 1
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Do you want to analyze a GW wavefunction? (1=yes,0=no)
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=> Your choice is : 0
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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= 2.60000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.630000E+01 463
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Angular analysis (real spherical harmonics)
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Atom # 1 is Si, in-sphere charge = 0.417726
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l=0, charge= 0.413230, m=-l,l splitting: 0.413
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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= 0.004066, m=-l,l splitting: 0.000 0.004 0.000 0.000 0.000 0.000 0.000
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l=4, charge= 0.000430, 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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Atom # 2 is Si, in-sphere charge = 0.417726
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l=0, charge= 0.413230, m=-l,l splitting: 0.413
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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= 0.004066, m=-l,l splitting: 0.000 0.004 0.000 0.000 0.000 0.000 0.000
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l=4, charge= 0.000430, 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 = 0.826460 proportion = 0.989238
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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 = 0.008132 proportion = 0.009733
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l=4, charge = 0.000860 proportion = 0.001029
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Total over all atoms and l=0 to 4 : 0.835452
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.40615776
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Atom number 2 : charge = 0.40615776
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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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0 => exit to k-point / band / spin-pol loop
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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 (norm of wf) and position files
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12 => NetCDF data and position file
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13 => XCrysden/VENUS wavefunction (real part of data)
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14 => Gaussian/cube wavefunction module
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Your choice is 0
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Exit inner loop
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Task 0 has been done !
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Run interpolation again? (1=default=yes,0=no)
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For which k-points? (1 to 3)
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=> Your k-point is : 1
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For which band ? (1 to 8)
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=> Your band number is : 1
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=> Your spin polarisation number is : 1
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Do you want to analyze a GW wavefunction? (1=yes,0=no)
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=> Your choice is : 0
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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= 2.80000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
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Angular analysis (real spherical harmonics)
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Atom # 1 is Si, in-sphere charge = 0.491888
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l=0, charge= 0.484165, m=-l,l splitting: 0.484
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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= 0.006908, m=-l,l splitting: 0.000 0.007 0.000 0.000 0.000 0.000 0.000
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l=4, charge= 0.000815, 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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Atom # 2 is Si, in-sphere charge = 0.491888
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l=0, charge= 0.484165, m=-l,l splitting: 0.484
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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= 0.006908, m=-l,l splitting: 0.000 0.007 0.000 0.000 0.000 0.000 0.000
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l=4, charge= 0.000815, 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 = 0.968330 proportion = 0.984300
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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 = 0.013815 proportion = 0.014043
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l=4, charge = 0.001630 proportion = 0.001657
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Total over all atoms and l=0 to 4 : 0.983775
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.47772836
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Atom number 2 : charge = 0.47772836
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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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0 => exit to k-point / band / spin-pol loop
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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 (norm of wf) and position files
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12 => NetCDF data and position file
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13 => XCrysden/VENUS wavefunction (real part of data)
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14 => Gaussian/cube wavefunction module
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Your choice is 0
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Exit inner loop
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Task 0 has been done !
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Run interpolation again? (1=default=yes,0=no)
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For which k-points? (1 to 3)
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=> Your k-point is : 1
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For which band ? (1 to 8)
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=> Your band number is : 1
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=> Your spin polarisation number is : 1
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|
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Do you want to analyze a GW wavefunction? (1=yes,0=no)
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|
=> Your choice is : 0
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|
|
|
Do you want the atomic analysis for this state :
|
|
(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= 3.00000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 2.828427E+00 5.340000E+01 534
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Angular analysis (real spherical harmonics)
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Atom # 1 is Si, in-sphere charge = 0.570911
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l=0, charge= 0.558530, m=-l,l splitting: 0.559
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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= 0.010972, m=-l,l splitting: 0.000 0.011 0.000 0.000 0.000 0.000 0.000
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l=4, charge= 0.001409, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.001
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Atom # 2 is Si, in-sphere charge = 0.570911
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l=0, charge= 0.558530, m=-l,l splitting: 0.559
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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= 0.010972, m=-l,l splitting: 0.000 0.011 0.000 0.000 0.000 0.000 0.000
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l=4, charge= 0.001409, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.001
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Sum of angular contributions for all atomic spheres
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l=0, charge = 1.117061 proportion = 0.978314
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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 = 0.021943 proportion = 0.019218
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l=4, charge = 0.002819 proportion = 0.002468
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Total over all atoms and l=0 to 4 : 1.141823
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.55410356
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Atom number 2 : charge = 0.55410356
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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:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
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|
14 => Gaussian/cube wavefunction module
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Your choice is 0
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Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 2
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 2)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.594569
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.463971, m=-l,l splitting: 0.184 0.035 0.245
|
|
l=2, charge= 0.126271, m=-l,l splitting: 0.009 0.067 0.000 0.050 0.000
|
|
l=3, charge= 0.004284, m=-l,l splitting: 0.001 0.000 0.001 0.000 0.001 0.000 0.001
|
|
l=4, charge= 0.000042, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.594569
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.463971, m=-l,l splitting: 0.184 0.035 0.245
|
|
l=2, charge= 0.126271, m=-l,l splitting: 0.009 0.067 0.000 0.050 0.000
|
|
l=3, charge= 0.004284, m=-l,l splitting: 0.001 0.000 0.001 0.000 0.001 0.000 0.001
|
|
l=4, charge= 0.000042, 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 = 0.927942 proportion = 0.780349
|
|
l=2, charge = 0.252543 proportion = 0.212375
|
|
l=3, charge = 0.008569 proportion = 0.007206
|
|
l=4, charge = 0.000084 proportion = 0.000070
|
|
|
|
Total over all atoms and l=0 to 4 : 1.189137
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.57633750
|
|
Atom number 2 : charge = 0.57633750
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 3
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
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= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.594569
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.463971, m=-l,l splitting: 0.095 0.184 0.184
|
|
l=2, charge= 0.126271, m=-l,l splitting: 0.050 0.050 0.000 0.026 0.000
|
|
l=3, charge= 0.004284, m=-l,l splitting: 0.001 0.000 0.000 0.002 0.001 0.000 0.001
|
|
l=4, charge= 0.000042, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.594569
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.463971, m=-l,l splitting: 0.095 0.184 0.184
|
|
l=2, charge= 0.126271, m=-l,l splitting: 0.050 0.050 0.000 0.026 0.000
|
|
l=3, charge= 0.004284, m=-l,l splitting: 0.001 0.000 0.000 0.002 0.001 0.000 0.001
|
|
l=4, charge= 0.000042, 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 = 0.927942 proportion = 0.780349
|
|
l=2, charge = 0.252543 proportion = 0.212375
|
|
l=3, charge = 0.008569 proportion = 0.007206
|
|
l=4, charge = 0.000084 proportion = 0.000070
|
|
|
|
Total over all atoms and l=0 to 4 : 1.189137
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.56271719
|
|
Atom number 2 : charge = 0.56271719
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 4
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
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= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.594569
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.463971, m=-l,l splitting: 0.184 0.245 0.035
|
|
l=2, charge= 0.126271, m=-l,l splitting: 0.067 0.009 0.000 0.050 0.000
|
|
l=3, charge= 0.004284, m=-l,l splitting: 0.001 0.000 0.001 0.002 0.000 0.000 0.000
|
|
l=4, charge= 0.000042, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.594569
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.463971, m=-l,l splitting: 0.184 0.245 0.035
|
|
l=2, charge= 0.126271, m=-l,l splitting: 0.067 0.009 0.000 0.050 0.000
|
|
l=3, charge= 0.004284, m=-l,l splitting: 0.001 0.000 0.001 0.002 0.000 0.000 0.000
|
|
l=4, charge= 0.000042, 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 = 0.927942 proportion = 0.780349
|
|
l=2, charge = 0.252543 proportion = 0.212375
|
|
l=3, charge = 0.008569 proportion = 0.007206
|
|
l=4, charge = 0.000084 proportion = 0.000070
|
|
|
|
Total over all atoms and l=0 to 4 : 1.189137
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.58491833
|
|
Atom number 2 : charge = 0.58491833
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 5
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 5)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.446877
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.293892, m=-l,l splitting: 0.147 0.072 0.075
|
|
l=2, charge= 0.132441, m=-l,l splitting: 0.033 0.034 0.000 0.066 0.000
|
|
l=3, charge= 0.016459, m=-l,l splitting: 0.005 0.000 0.003 0.004 0.002 0.000 0.003
|
|
l=4, charge= 0.004086, m=-l,l splitting: 0.000 0.001 0.001 0.000 0.000 0.000 0.000 0.002 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.446877
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.293892, m=-l,l splitting: 0.147 0.072 0.075
|
|
l=2, charge= 0.132441, m=-l,l splitting: 0.033 0.034 0.000 0.066 0.000
|
|
l=3, charge= 0.016459, m=-l,l splitting: 0.005 0.000 0.003 0.004 0.002 0.000 0.003
|
|
l=4, charge= 0.004086, m=-l,l splitting: 0.000 0.001 0.001 0.000 0.000 0.000 0.000 0.002 0.000
|
|
|
|
Sum of angular contributions for all atomic spheres
|
|
l=0, charge = 0.000000 proportion = 0.000000
|
|
l=1, charge = 0.587785 proportion = 0.657658
|
|
l=2, charge = 0.264881 proportion = 0.296369
|
|
l=3, charge = 0.032917 proportion = 0.036830
|
|
l=4, charge = 0.008171 proportion = 0.009142
|
|
|
|
Total over all atoms and l=0 to 4 : 0.893755
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.43348402
|
|
Atom number 2 : charge = 0.43348402
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 6
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 6)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.446877
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.293892, m=-l,l splitting: 0.000 0.147 0.147
|
|
l=2, charge= 0.132441, m=-l,l splitting: 0.066 0.066 0.000 0.000 0.000
|
|
l=3, charge= 0.016459, m=-l,l splitting: 0.000 0.000 0.000 0.008 0.003 0.000 0.005
|
|
l=4, charge= 0.004086, m=-l,l splitting: 0.000 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.446877
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.293892, m=-l,l splitting: 0.000 0.147 0.147
|
|
l=2, charge= 0.132441, m=-l,l splitting: 0.066 0.066 0.000 0.000 0.000
|
|
l=3, charge= 0.016459, m=-l,l splitting: 0.000 0.000 0.000 0.008 0.003 0.000 0.005
|
|
l=4, charge= 0.004086, m=-l,l splitting: 0.000 0.002 0.002 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 = 0.587785 proportion = 0.657658
|
|
l=2, charge = 0.264881 proportion = 0.296369
|
|
l=3, charge = 0.032917 proportion = 0.036830
|
|
l=4, charge = 0.008171 proportion = 0.009142
|
|
|
|
Total over all atoms and l=0 to 4 : 0.893755
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.44004258
|
|
Atom number 2 : charge = 0.44004258
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 2
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 4
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 2 4)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.514847
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.488739, m=-l,l splitting: 0.244 0.244 0.000
|
|
l=2, charge= 0.012606, m=-l,l splitting: 0.006 0.000 0.000 0.006 0.000
|
|
l=3, charge= 0.010518, m=-l,l splitting: 0.003 0.000 0.002 0.000 0.000 0.005 0.000
|
|
l=4, charge= 0.002984, m=-l,l splitting: 0.000 0.000 0.001 0.000 0.000 0.001 0.000 0.001 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.514847
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.488739, m=-l,l splitting: 0.244 0.244 0.000
|
|
l=2, charge= 0.012606, m=-l,l splitting: 0.006 0.000 0.000 0.006 0.000
|
|
l=3, charge= 0.010518, m=-l,l splitting: 0.003 0.000 0.002 0.000 0.000 0.005 0.000
|
|
l=4, charge= 0.002984, m=-l,l splitting: 0.000 0.000 0.001 0.000 0.000 0.001 0.000 0.001 0.000
|
|
|
|
Sum of angular contributions for all atomic spheres
|
|
l=0, charge = 0.000000 proportion = 0.000000
|
|
l=1, charge = 0.977478 proportion = 0.949291
|
|
l=2, charge = 0.025213 proportion = 0.024485
|
|
l=3, charge = 0.021035 proportion = 0.020429
|
|
l=4, charge = 0.005967 proportion = 0.005795
|
|
|
|
Total over all atoms and l=0 to 4 : 1.029693
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.51743284
|
|
Atom number 2 : charge = 0.51743284
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 2
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 5
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 2 5)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.331407
|
|
l=0, charge= 0.070323, m=-l,l splitting: 0.070
|
|
l=1, charge= 0.070918, m=-l,l splitting: 0.000 0.000 0.071
|
|
l=2, charge= 0.189563, m=-l,l splitting: 0.000 0.106 0.021 0.000 0.063
|
|
l=3, charge= 0.000549, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
l=4, charge= 0.000054, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.331407
|
|
l=0, charge= 0.070324, m=-l,l splitting: 0.070
|
|
l=1, charge= 0.070917, m=-l,l splitting: 0.000 0.000 0.071
|
|
l=2, charge= 0.189563, m=-l,l splitting: 0.000 0.106 0.021 0.000 0.063
|
|
l=3, charge= 0.000549, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
l=4, charge= 0.000054, 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 = 0.140647 proportion = 0.212197
|
|
l=1, charge = 0.141835 proportion = 0.213990
|
|
l=2, charge = 0.379126 proportion = 0.571995
|
|
l=3, charge = 0.001098 proportion = 0.001657
|
|
l=4, charge = 0.000107 proportion = 0.000162
|
|
|
|
Total over all atoms and l=0 to 4 : 0.662813
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.32519041
|
|
Atom number 2 : charge = 0.32519023
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 3
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 4
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 3 4)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.566645
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.498136, m=-l,l splitting: 0.166 0.022 0.310
|
|
l=2, charge= 0.054707, m=-l,l splitting: 0.002 0.028 0.001 0.015 0.008
|
|
l=3, charge= 0.011708, m=-l,l splitting: 0.000 0.000 0.004 0.000 0.002 0.005 0.001
|
|
l=4, charge= 0.002093, m=-l,l splitting: 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.566645
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.498136, m=-l,l splitting: 0.166 0.022 0.310
|
|
l=2, charge= 0.054707, m=-l,l splitting: 0.002 0.028 0.001 0.015 0.008
|
|
l=3, charge= 0.011708, m=-l,l splitting: 0.000 0.000 0.004 0.000 0.002 0.005 0.001
|
|
l=4, charge= 0.002093, m=-l,l splitting: 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000
|
|
|
|
Sum of angular contributions for all atomic spheres
|
|
l=0, charge = 0.000000 proportion = 0.000000
|
|
l=1, charge = 0.996272 proportion = 0.879097
|
|
l=2, charge = 0.109415 proportion = 0.096546
|
|
l=3, charge = 0.023417 proportion = 0.020662
|
|
l=4, charge = 0.004186 proportion = 0.003694
|
|
|
|
Total over all atoms and l=0 to 4 : 1.133290
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.53938984
|
|
Atom number 2 : charge = 0.53938984
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
For which k-points? (1 to 3)
|
|
=> Your k-point is : 3
|
|
|
|
|
|
For which band ? (1 to 8)
|
|
=> Your band number is : 5
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want to analyze a GW wavefunction? (1=yes,0=no)
|
|
=> Your choice is : 0
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 3 5)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 2.80000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 2.828427E+00 4.980000E+01 498
|
|
Angular analysis (real spherical harmonics)
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.432518
|
|
l=0, charge= 0.242833, m=-l,l splitting: 0.243
|
|
l=1, charge= 0.035575, m=-l,l splitting: 0.012 0.012 0.012
|
|
l=2, charge= 0.135336, m=-l,l splitting: 0.045 0.045 0.000 0.045 0.000
|
|
l=3, charge= 0.018082, m=-l,l splitting: 0.003 0.002 0.002 0.005 0.002 0.000 0.003
|
|
l=4, charge= 0.000691, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.432518
|
|
l=0, charge= 0.242833, m=-l,l splitting: 0.243
|
|
l=1, charge= 0.035575, m=-l,l splitting: 0.012 0.012 0.012
|
|
l=2, charge= 0.135336, m=-l,l splitting: 0.045 0.045 0.000 0.045 0.000
|
|
l=3, charge= 0.018082, m=-l,l splitting: 0.003 0.002 0.002 0.005 0.002 0.000 0.003
|
|
l=4, charge= 0.000691, 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 = 0.485667 proportion = 0.561442
|
|
l=1, charge = 0.071150 proportion = 0.082251
|
|
l=2, charge = 0.270673 proportion = 0.312904
|
|
l=3, charge = 0.036164 proportion = 0.041807
|
|
l=4, charge = 0.001382 proportion = 0.001597
|
|
|
|
Total over all atoms and l=0 to 4 : 0.865035
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.43208534
|
|
Atom number 2 : charge = 0.43208535
|
|
|
|
3D wave function was read. Ready for further treatment.
|
|
|
|
===========================================================
|
|
|
|
What is your choice ? Type:
|
|
0 => exit to k-point / band / spin-pol loop
|
|
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 (norm of wf) and position files
|
|
12 => NetCDF data and position file
|
|
13 => XCrysden/VENUS wavefunction (real part of data)
|
|
14 => Gaussian/cube wavefunction module
|
|
|
|
Your choice is 0
|
|
|
|
Exit inner loop
|
|
Task 0 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.4 wall= 0.4
|
|
|
|
Thank you for using me
|
|
|