mirror of https://github.com/abinit/abinit.git
207 lines
9.5 KiB
Plaintext
207 lines
9.5 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: t60o_DEN
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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 52
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Second record :
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bantot,intxc,ixc,natom = 10 0 1 2
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ngfft(1:3),nkpt = 36 36 36 2
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nspden,nspinor = 1 1
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nsppol,nsym,npsp,ntypat = 1 48 2 2
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occopt,pertcase,usepaw = 1 0 0
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ecut,ecutdg,ecutsm = 2.5000000000E+01 2.5000000000E+01 0.0000000000E+00
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ecut_eff = 2.5000000000E+01
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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 5.2350000000E+00 5.2350000000E+00
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rprimd(1:3,2) = 5.2350000000E+00 0.0000000000E+00 5.2350000000E+00
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rprimd(1:3,3) = 5.2350000000E+00 5.2350000000E+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
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nband = 5 5
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npwarr= 1719 1724
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so_psp= 1 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 2
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kptns = (max 50 k-points will be written)
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-2.500000E-01 5.000000E-01 0.000000E+00
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-2.500000E-01 0.000000E+00 0.000000E+00
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wtk =
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0.75 0.25
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occ =
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2.00 2.00 2.00 2.00 0.00 2.00 2.00 2.00 2.00 0.00
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tnons =
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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znucl= 11.00 17.00
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Pseudopotential info :
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title= Troullier-Martins psp for element Na Mon Oct 31 11:14:49 EST 1994
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znuclpsp= 11.00, zionpsp= 1.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
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lmnmax = 2
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title= Troullier-Martins psp for element Cl Thu Oct 27 17:32:09 EDT 1994
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znuclpsp= 17.00, zionpsp= 7.00, 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= 1.767583E-09 -2.299289491072E+01 -5.546495E-02
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xred =
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0.000000E+00 0.000000E+00 0.000000E+00
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5.000000E-01 5.000000E-01 5.000000E-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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0.000000E+00 5.235000E+00 5.235000E+00
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5.235000E+00 0.000000E+00 5.235000E+00
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5.235000E+00 5.235000E+00 0.000000E+00
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Grid density (ABINIT equivalent: ngfft): 36 36 36
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Number of atoms : 2
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Number of atomic types: 2
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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 5.235000E+00 5.235000E+00 5.235000E+00
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This file is a Density or Potential file
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3D 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
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1 => point (interpolation of data for a single point)
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2 => line (interpolation of data along a line)
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3 => plane (interpolation of data in a plane)
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4 => volume (interpolation of data in a volume)
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5 => 3D formatted data (output the bare 3D data - one column)
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6 => 3D indexed data (bare 3D data, preceeded by 3D index)
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7 => 3D Molekel formatted data
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8 => 3D data with coordinates (tecplot ASCII format)
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9 => output .xsf file for XCrysDen
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11 => compute atomic charge using the Hirshfeld method
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14 => Gaussian/cube wavefunction module
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15 => Write data to netcdf file
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Your choice is 11
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Please, give the filename of the all-electron density file
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for the first type of atom, with atomic number= 1.100000E+01
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The name you entered is : 0.11-Na.8.density.AE
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Please, give the filename of the all-electron density file
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for the first type of atom, with atomic number= 1.700000E+01
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The name you entered is : 0.17-Cl.8.density.AE
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Hirshfeld analysis
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Atom Zion Electron Charge Net charge
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1 1.000000E+00 -8.922569E-01 1.077431E-01
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2 7.000000E+00 -7.107726E+00 -1.077259E-01
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Total 8.000000E+00 -7.999983E+00 1.725010E-05
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Task 11 has been done !
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More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage)
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Provide some global information about the density and/or potential file(s)
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- File number 1, with name "t60o_DEN"
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Number of grid points = 46656 ; Volume of real space cell (Bohr^3)= 2.869327E+02
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Spin-component number 1
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Sum of values, mean, mean times cell volume= 1.300821E+03 2.788110E-02 8.000000E+00
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Provide some global joint information about the stored density and potential file(s)
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File numbers: 1 1
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Spin-component number 1
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Dot product of values, mean, mean times cell volume= 1.598621E+02 3.426400E-03 9.831462E-01
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-
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- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2
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Thank you for using me
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