mirror of https://github.com/abinit/abinit.git
203 lines
7.3 KiB
Plaintext
203 lines
7.3 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 16h15 )
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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: t58o_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 = 32 0 1 2
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ngfft(1:3),nkpt = 10 16 24 4
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nspden,nspinor = 2 1
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nsppol,nsym,npsp,ntypat = 2 2 1 1
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occopt,pertcase,usepaw = 1 0 0
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ecut,ecutdg,ecutsm = 5.8000000000E+00 5.8000000000E+00 0.0000000000E+00
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ecut_eff = 5.8000000000E+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 3.0000000000E+00 3.0000000000E+00
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rprimd(1:3,2) = 5.0000000000E+00 0.0000000000E+00 5.0000000000E+00
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rprimd(1:3,3) = 7.0000000000E+00 7.0000000000E+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 1
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nband = 4 4 4 4 4 4 4 4
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npwarr= 142 140 140 136
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so_psp= 1
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symafm=
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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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type = 1 1
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kptns = (max 50 k-points will be written)
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2.500000E-01 2.500000E-01 2.500000E-01
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-2.500000E-01 2.500000E-01 2.500000E-01
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2.500000E-01 -2.500000E-01 2.500000E-01
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-2.500000E-01 -2.500000E-01 2.500000E-01
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wtk =
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0.25 0.25 0.25 0.25
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occ =
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1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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1.00 1.00
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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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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= 1.479863E-08 -8.572289729154E+00 2.819199E-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 3.000000E+00 3.000000E+00
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5.000000E+00 0.000000E+00 5.000000E+00
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7.000000E+00 7.000000E+00 0.000000E+00
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Grid density (ABINIT equivalent: ngfft): 10 16 24
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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 3.000000E+00 2.500000E+00 2.000000E+00
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This file is a WF file.
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For which k-points? (1 to 4)
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=> Your k-point is : 2
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For which band ? (1 to 4)
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=> Your band number is : 3
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For which spin polarisation ?
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=> Your spin polarisation number is : 2
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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)= ( 2 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= 1.00000000 Bohr
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Atomic sphere analysis
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wffile : kpgmax, bessargmax, nradint = 2.408319E+00 1.520000E+01 152
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Angular analysis (real spherical harmonics)
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Atom # 1 is Si, in-sphere charge = 0.014871
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l=0, charge= 0.002199, m=-l,l splitting: 0.002
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l=1, charge= 0.012261, m=-l,l splitting: 0.007 0.004 0.001
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l=2, charge= 0.000401, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
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l=3, charge= 0.000009, 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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Atom # 2 is Si, in-sphere charge = 0.014871
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l=0, charge= 0.002199, m=-l,l splitting: 0.002
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l=1, charge= 0.012261, m=-l,l splitting: 0.007 0.004 0.001
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l=2, charge= 0.000401, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
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l=3, charge= 0.000009, 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 = 0.004399 proportion = 0.147901
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l=1, charge = 0.024522 proportion = 0.824487
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l=2, charge = 0.000802 proportion = 0.026954
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l=3, charge = 0.000019 proportion = 0.000627
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l=4, charge = 0.000001 proportion = 0.000032
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Total over all atoms and l=0 to 4 : 0.029743
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Charge in the sphere around each atom
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Atom number 1 : charge = 0.01384597
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Atom number 2 : charge = 0.01384597
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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 2
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Enter the root of an output file:
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The root of your file is : t59
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The corresponding filename is : t59_k2_b3_sppol2
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Give 1 file of 3D formatted real data
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The only column is the real data
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Task 2 has been done !
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Run interpolation again? (1=default=yes,0=no)
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
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Thank you for using me
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