mirror of https://github.com/abinit/abinit.git
1065 lines
37 KiB
Plaintext
1065 lines
37 KiB
Plaintext
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.Version 8.0.3 of CUT3D
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.(MPI version, prepared for a x86_64_linux_gnu5.3 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 4 Apr 2016.
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- ( at 07h33 )
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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 : t65o_DS3_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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or ETSF binary (=2) ?
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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 t65o_DS3_WFK
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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 = 8.0.3 80 2
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Second record :
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bantot,intxc,ixc,natom = 30 0 7 1
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ngfft(1:3),nkpt = 24 24 24 3
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nspden,nspinor = 1 1
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nsppol,nsym,npsp,ntypat = 1 8 1 1
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occopt,pertcase,usepaw = 7 0 0
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ecut,ecutdg,ecutsm = 3.0000000000E+00 3.0000000000E+00 0.0000000000E+00
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ecut_eff = 3.0000000000E+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) = 1.4000000000E+01 0.0000000000E+00 0.0000000000E+00
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rprimd(1:3,2) = 0.0000000000E+00 1.4001000000E+01 0.0000000000E+00
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rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00 1.4002000000E+01
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stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
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Third record :
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istwfk= 2 3 9
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nband = 10 10 10
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npwarr= 346 341 336
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so_psp= 1
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symafm=
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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 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
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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 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 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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5.000000E-01 0.000000E+00 0.000000E+00
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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 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
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2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
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2.00 1.00 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 0.400000 -0.400000 -0.200000
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0.400000 0.000000 -0.200000 0.000000 -0.400000 0.000000
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0.400000 -0.400000 0.000000 0.000000 0.000000 -0.200000
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0.000000 -0.400000 -0.200000 0.400000 0.000000 0.000000
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znucl= 13.00
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Pseudopotential info :
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title=Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
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znuclpsp= 13.00, zionpsp= 3.00, pspso= 0, pspdat=960528, pspcod= 2, pspxc= 1
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lmnmax = 3
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Last record :
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residm,etot,fermie= 9.969373E-17 -1.912169624853E+00 -7.655537E-02
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xred =
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2.000000E-01 3.000000E-01 4.000000E-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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1.400000E+01 0.000000E+00 0.000000E+00
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0.000000E+00 1.400100E+01 0.000000E+00
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0.000000E+00 0.000000E+00 1.400200E+01
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Grid density (ABINIT equivalent : ngfft): 24 24 24
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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 2.800000E+00 4.200300E+00 5.600800E+00
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This file is a WF file.
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If you want to analyze one wavefunction, type 0
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If you want to construct Wannier-type Localized Orbitals, type 2
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You typed 0
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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 10)
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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= 7.00000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
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Angular analysis
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Atom # 1 is Al, in-sphere charge = 0.498131
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l=0, charge= 0.498082, m=-l,l splitting: 0.498
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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= 0.000049, 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 = 0.498082 proportion = 0.999902
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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 = 0.000049 proportion = 0.000098
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Total over all atoms and l=0 to 4 : 0.498131
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.99637180
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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 10)
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=> Your band number is : 2
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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 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= 7.00000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
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Angular analysis
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Atom # 1 is Al, in-sphere charge = 0.493617
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l=0, charge= 0.000000, m=-l,l splitting: 0.000
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l=1, charge= 0.492540, m=-l,l splitting: 0.000 0.493 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= 0.001077, m=-l,l splitting: 0.000 0.000 0.000 0.001 0.000 0.000 0.000
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l=4, charge= 0.000000, 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 = 0.000000 proportion = 0.000000
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l=1, charge = 0.492540 proportion = 0.997818
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l=2, charge = 0.000000 proportion = 0.000000
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l=3, charge = 0.001077 proportion = 0.002182
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l=4, charge = 0.000000 proportion = 0.000000
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Total over all atoms and l=0 to 4 : 0.493617
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.98730916
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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 10)
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=> Your band number is : 3
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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 3)?
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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= 7.00000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
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Angular analysis
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Atom # 1 is Al, in-sphere charge = 0.987239
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l=0, charge= 0.000000, m=-l,l splitting: 0.000
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l=1, charge= 0.985084, m=-l,l splitting: 0.493 0.000 0.493
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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= 0.002155, m=-l,l splitting: 0.001 0.000 0.000 0.000 0.000 0.000 0.001
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l=4, charge= 0.000000, 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 = 0.000000 proportion = 0.000000
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l=1, charge = 0.985084 proportion = 0.997817
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l=2, charge = 0.000000 proportion = 0.000000
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l=3, charge = 0.002155 proportion = 0.002183
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l=4, charge = 0.000000 proportion = 0.000000
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Total over all atoms and l=0 to 4 : 0.987239
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.98731406
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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)
|
|
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
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|
(Real file and Imaginary file)
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|
8 => 3D Data Explorer formatted data
|
|
(Only the Real file)
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|
9 => 3D Data Explorer formatted data
|
|
(Only the Imaginary file)
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|
10 => 3D Data Explorer formatted data and position files
|
|
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 10)
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=> Your band number is : 4
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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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|
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|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 4)?
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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= 7.00000000 Bohr
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|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
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Angular analysis
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|
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|
Atom # 1 is Al, in-sphere charge = 0.000000
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|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
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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= 0.000000, 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 = 0.000000 proportion = 0.000000
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l=1, charge = 0.000000 proportion = 0.997816
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l=2, charge = 0.000000 proportion = 0.000000
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l=3, charge = 0.000000 proportion = 0.002183
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l=4, charge = 0.000000 proportion = 0.000000
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Total over all atoms and l=0 to 4 : 0.000000
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.98731899
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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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|
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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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|
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For which band ? (1 to 10)
|
|
=> Your band number is : 5
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|
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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)
|
|
=> 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= 7.00000000 Bohr
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|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
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Angular analysis
|
|
|
|
Atom # 1 is Al, in-sphere charge = 0.243155
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l=0, charge= 0.243153, m=-l,l splitting: 0.243
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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
|
|
l=4, charge= 0.000002, 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 = 0.243153 proportion = 0.999993
|
|
l=1, charge = 0.000000 proportion = 0.000000
|
|
l=2, charge = 0.000000 proportion = 0.000000
|
|
l=3, charge = 0.000000 proportion = 0.000000
|
|
l=4, charge = 0.000002 proportion = 0.000007
|
|
|
|
Total over all atoms and l=0 to 4 : 0.243155
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.48632905
|
|
|
|
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 10)
|
|
=> 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= 7.00000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
|
|
Angular analysis
|
|
|
|
Atom # 1 is Al, in-sphere charge = 0.378467
|
|
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= 0.378182, m=-l,l splitting: 0.022 0.000 0.335 0.000 0.022
|
|
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= 0.000285, 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 = 0.378182 proportion = 0.999246
|
|
l=3, charge = 0.000000 proportion = 0.000000
|
|
l=4, charge = 0.000285 proportion = 0.000754
|
|
|
|
Total over all atoms and l=0 to 4 : 0.378467
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.71383213
|
|
|
|
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 10)
|
|
=> Your band number is : 7
|
|
|
|
=> 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 7)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 7.00000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
|
|
Angular analysis
|
|
|
|
Atom # 1 is Al, in-sphere charge = 0.692044
|
|
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= 0.691695, m=-l,l splitting: 0.335 0.000 0.022 0.000 0.335
|
|
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= 0.000349, 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 = 0.691695 proportion = 0.999496
|
|
l=3, charge = 0.000000 proportion = 0.000000
|
|
l=4, charge = 0.000349 proportion = 0.000504
|
|
|
|
Total over all atoms and l=0 to 4 : 0.692044
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.71399158
|
|
|
|
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 10)
|
|
=> Your band number is : 8
|
|
|
|
=> 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 8)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 7.00000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
|
|
Angular analysis
|
|
|
|
Atom # 1 is Al, in-sphere charge = 0.229232
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.153948, m=-l,l splitting: 0.000 0.154 0.000
|
|
l=2, charge= 0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
|
|
l=3, charge= 0.075285, m=-l,l splitting: 0.000 0.000 0.000 0.075 0.000 0.000 0.000
|
|
l=4, charge= 0.000000, 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 = 0.153948 proportion = 0.671579
|
|
l=2, charge = 0.000000 proportion = 0.000000
|
|
l=3, charge = 0.075285 proportion = 0.328421
|
|
l=4, charge = 0.000000 proportion = 0.000000
|
|
|
|
Total over all atoms and l=0 to 4 : 0.229232
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.46210224
|
|
|
|
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 10)
|
|
=> Your band number is : 9
|
|
|
|
=> 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 9)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 7.00000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
|
|
Angular analysis
|
|
|
|
Atom # 1 is Al, in-sphere charge = 0.458451
|
|
l=0, charge= 0.000000, m=-l,l splitting: 0.000
|
|
l=1, charge= 0.307858, m=-l,l splitting: 0.154 0.000 0.154
|
|
l=2, charge= 0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
|
|
l=3, charge= 0.150594, m=-l,l splitting: 0.047 0.000 0.028 0.000 0.028 0.000 0.047
|
|
l=4, charge= 0.000000, 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 = 0.307858 proportion = 0.671517
|
|
l=2, charge = 0.000000 proportion = 0.000000
|
|
l=3, charge = 0.150594 proportion = 0.328483
|
|
l=4, charge = 0.000000 proportion = 0.000000
|
|
|
|
Total over all atoms and l=0 to 4 : 0.458451
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.46209279
|
|
|
|
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 10)
|
|
=> Your band number is : 10
|
|
|
|
=> 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 10)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 7.00000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
|
|
Angular analysis
|
|
|
|
Atom # 1 is Al, in-sphere charge = 0.000000
|
|
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= 0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
|
|
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= 0.000000, 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 = 0.000038
|
|
l=1, charge = 0.000000 proportion = 0.671507
|
|
l=2, charge = 0.000000 proportion = 0.000000
|
|
l=3, charge = 0.000000 proportion = 0.328448
|
|
l=4, charge = 0.000000 proportion = 0.000007
|
|
|
|
Total over all atoms and l=0 to 4 : 0.000000
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.46208348
|
|
|
|
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 10)
|
|
=> Your band number is : 1
|
|
|
|
=> 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 1)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 7.00000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
|
|
Angular analysis
|
|
|
|
Atom # 1 is Al, in-sphere charge = 0.498754
|
|
l=0, charge= 0.498528, m=-l,l splitting: 0.499
|
|
l=1, charge= 0.000000, m=-l,l splitting: 0.000 0.000 0.000
|
|
l=2, charge= 0.000187, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
|
|
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= 0.000039, 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 = 0.498528 proportion = 0.999546
|
|
l=1, charge = 0.000000 proportion = 0.000000
|
|
l=2, charge = 0.000187 proportion = 0.000376
|
|
l=3, charge = 0.000000 proportion = 0.000000
|
|
l=4, charge = 0.000039 proportion = 0.000079
|
|
|
|
Total over all atoms and l=0 to 4 : 0.498754
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.99743900
|
|
|
|
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 10)
|
|
=> Your band number is : 1
|
|
|
|
=> 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 1)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 7.00000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 7.620000E+01 762
|
|
Angular analysis
|
|
|
|
Atom # 1 is Al, in-sphere charge = 0.499497
|
|
l=0, charge= 0.499422, m=-l,l splitting: 0.499
|
|
l=1, charge= 0.000000, m=-l,l splitting: 0.000 0.000 0.000
|
|
l=2, charge= 0.000000, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
|
|
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= 0.000075, 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 = 0.499422 proportion = 0.999850
|
|
l=1, charge = 0.000000 proportion = 0.000000
|
|
l=2, charge = 0.000000 proportion = 0.000000
|
|
l=3, charge = 0.000000 proportion = 0.000000
|
|
l=4, charge = 0.000075 proportion = 0.000150
|
|
|
|
Total over all atoms and l=0 to 4 : 0.499497
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.99906787
|
|
|
|
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= 0.7 wall= 0.9
|
|
|
|
Thank you for using me
|
|
|