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.Version 9.0.0 of CUT3D
.(MPI version, prepared for a x86_64_linux_gnu9.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
CUT3D comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Mon 24 Feb 2020.
- ( at 16h20 )
What is the name of the 3D function (density, potential or wavef) file ?
=> Your 3D function file is: t51o_DS21_DEN
- Your file contains unformatted binary header + 3D data
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 9.0.0 80 52
Second record :
bantot,intxc,ixc,natom = 8 0 1 1
ngfft(1:3),nkpt = 27 27 27 1
nspden,nspinor = 4 2
nsppol,nsym,npsp,ntypat = 1 1 1 1
occopt,pertcase,usepaw = 2 0 0
ecut,ecutdg,ecutsm = 8.0000000000E+00 8.0000000000E+00 0.0000000000E+00
ecut_eff = 8.0000000000E+00
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 1.0000000000E+01 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,2) = 0.0000000000E+00 1.0000000000E+01 0.0000000000E+00
rprimd(1:3,3) = 0.0000000000E+00 0.0000000000E+00 1.0000000000E+01
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 1.0000000000E-02
Third record :
istwfk= 1
nband = 8
npwarr= 1045
so_psp= 0
symafm=
1
symrel=
1 0 0 0 1 0 0 0 1
type = 1
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
wtk =
1.00
occ =
1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00
tnons =
0.000000 0.000000 0.000000
znucl= 83.00
Pseudopotential info :
title=Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
znuclpsp= 83.00, zionpsp= 5.00, pspso= 0, pspdat= 10605, pspcod= 3, pspxc= 1
lmnmax = 9
Last record :
residm,etot,fermie= 1.011752E-10 -5.466896163310E+00 -1.232775E-01
xred =
0.000000E+00 0.000000E+00 0.000000E+00
End the ECHO of the ABINIT file header
===============================================================================
* This file contains more than one spin component,
(indeed, nspden= 4 )
Some of the tasks that you will define later will concern all spin components.
Others tasks might require you to have chosen among the following:
ispden= 0 ==> Total density
ispden= 1 ==> magnetization in the x direction
ispden= 2 ==> magnetization in the y direction
ispden= 3 ==> magnetization in the z direction
ispden= 4 might be used to plot the magnetization (3D) in the XCrysDen format,
Please define ispden:
You entered ispden= 4
===========================================================
ECHO important input variables ...
Dimensional primitive vectors (ABINIT equivalent: rprimd):
1.000000E+01 0.000000E+00 0.000000E+00
0.000000E+00 1.000000E+01 0.000000E+00
0.000000E+00 0.000000E+00 1.000000E+01
Grid density (ABINIT equivalent: ngfft): 27 27 27
Number of atoms : 1
Number of atomic types: 1
# Atomic positions (cartesian coordinates - Bohr)
1 0.000000E+00 0.000000E+00 0.000000E+00
This file is a Density or Potential file
3D function was read. Ready for further treatment.
===========================================================
What is your choice ? Type:
0 => exit
1 => point (interpolation of data for a single point)
2 => line (interpolation of data along a line)
3 => plane (interpolation of data in a plane)
4 => volume (interpolation of data in a volume)
5 => 3D formatted data (output the bare 3D data - one column)
6 => 3D indexed data (bare 3D data, preceeded by 3D index)
7 => 3D Molekel formatted data
8 => 3D data with coordinates (tecplot ASCII format)
9 => output .xsf file for XCrysDen
11 => compute atomic charge using the Hirshfeld method
14 => Gaussian/cube wavefunction module
15 => Write data to netcdf file
Your choice is 2
Type 1) for a line between two cartesian-defined points
or 2) for a line between two crystallographic-defined points
or 3) for a line defined by its direction in cartesion coordinates
or 4) for a line defined by its direction in crystallographic coordinates
You typed 2
Type the first point coordinates (fractional):
-> X-dir Y-dir Z-dir:
You typed -5.000000E-01 0.000000E+00 0.000000E+00
Type the second point coordinates (fractional):
-> X-dir Y-dir Z-dir:
You typed 1.000000E+00 0.000000E+00 0.000000E+00
Crystallographic coordinates of the first point : -5.000000E-01 0.000000E+00 0.000000E+00
Crystallographic coordinates of the second point : 1.000000E+00 0.000000E+00 0.000000E+00
Enter line resolution: (integer, number of points on the line)
You typed 15
Enter the name of an output file:
The name of your file is : t53.outlin
Index of point non-spin-polarized x y z
0 2.542627424780E-04 -3.490569979516E-09 1.084211979991E-07 1.994067461492E-05
1 2.207827146741E-03 2.962422329125E-07 8.068828462915E-06 1.612657358624E-03
2 1.306000177679E-02 1.792021948644E-06 4.528175458498E-05 9.055537734122E-03
3 4.519896465168E-02 4.469233203906E-06 1.094801837515E-04 2.190029748172E-02
4 2.503090282474E-02 1.254074456025E-06 3.122666412504E-05 6.242202392141E-03
5 8.614439975506E-05 3.917688351287E-09 6.471597765351E-08 1.314696607351E-05
6 2.503146380712E-02 1.390528204149E-06 3.130420602245E-05 6.241830249223E-03
7 4.519957974024E-02 4.960532255860E-06 1.097632217196E-04 2.189909262347E-02
8 1.305978539219E-02 2.063991932147E-06 4.542580816650E-05 9.054888493212E-03
9 2.207685900306E-03 3.727210001929E-07 8.107121719329E-06 1.612455429331E-03
10 2.542627424780E-04 -3.490569979516E-09 1.084211979991E-07 1.994067461492E-05
11 2.207827146741E-03 2.962422329125E-07 8.068828462915E-06 1.612657358624E-03
12 1.306000177679E-02 1.792021948644E-06 4.528175458498E-05 9.055537734122E-03
13 4.519896465168E-02 4.469233203906E-06 1.094801837515E-04 2.190029748172E-02
14 2.503090282473E-02 1.254074456025E-06 3.122666412504E-05 6.242202392141E-03
15 8.614439975506E-05 3.917688351287E-09 6.471597765351E-08 1.314696607351E-05
Task 2 has been done !
More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage)
What is your choice ? Type:
0 => exit
1 => point (interpolation of data for a single point)
2 => line (interpolation of data along a line)
3 => plane (interpolation of data in a plane)
4 => volume (interpolation of data in a volume)
5 => 3D formatted data (output the bare 3D data - one column)
6 => 3D indexed data (bare 3D data, preceeded by 3D index)
7 => 3D Molekel formatted data
8 => 3D data with coordinates (tecplot ASCII format)
9 => output .xsf file for XCrysDen
11 => compute atomic charge using the Hirshfeld method
14 => Gaussian/cube wavefunction module
15 => Write data to netcdf file
Your choice is 5
Enter the name of an output file:
The name of your file is: t53.outden
Task 5 has been done !
More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage)
What is your choice ? Type:
0 => exit
1 => point (interpolation of data for a single point)
2 => line (interpolation of data along a line)
3 => plane (interpolation of data in a plane)
4 => volume (interpolation of data in a volume)
5 => 3D formatted data (output the bare 3D data - one column)
6 => 3D indexed data (bare 3D data, preceeded by 3D index)
7 => 3D Molekel formatted data
8 => 3D data with coordinates (tecplot ASCII format)
9 => output .xsf file for XCrysDen
11 => compute atomic charge using the Hirshfeld method
14 => Gaussian/cube wavefunction module
15 => Write data to netcdf file
Your choice is 1
Select the coordinate system:
Type 1) for cartesian coordinates
or 2) for crystallographic coordinates
Input point Cartesian Coord: X Y Z
Crystallographic coordinates: 0.000000E+00 0.000000E+00 0.000000E+00
X coordinate, r1 is: 0.000000E+00
Y coordinate, r2 is: 0.000000E+00
Z coordinate, r3 is: 0.000000E+00
---------------------------------------------
Non-spin-polarized value= 8.614440E-05
x component = 3.917688E-09
y component = 6.471598E-08
z component = 1.314697E-05
---------------------------------------------
Task 1 has been done !
More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage)
What is your choice ? Type:
0 => exit
1 => point (interpolation of data for a single point)
2 => line (interpolation of data along a line)
3 => plane (interpolation of data in a plane)
4 => volume (interpolation of data in a volume)
5 => 3D formatted data (output the bare 3D data - one column)
6 => 3D indexed data (bare 3D data, preceeded by 3D index)
7 => 3D Molekel formatted data
8 => 3D data with coordinates (tecplot ASCII format)
9 => output .xsf file for XCrysDen
11 => compute atomic charge using the Hirshfeld method
14 => Gaussian/cube wavefunction module
15 => Write data to netcdf file
Your choice is 1
Select the coordinate system:
Type 1) for cartesian coordinates
or 2) for crystallographic coordinates
Input point Crystallographic Coord: X Y Z
Cartesian coordinates :
2.500000E+00 2.500000E+00 2.500000E+00
X coordinate, r1 is: 2.500000E-01
Y coordinate, r2 is: 2.500000E-01
Z coordinate, r3 is: 2.500000E-01
---------------------------------------------
Non-spin-polarized value= 2.057345E-03
x component = 3.583418E-07
y component = 9.037063E-06
z component = 1.802736E-03
---------------------------------------------
Task 1 has been done !
More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage)
Provide some global information about the density and/or potential file(s)
- File number 1, with name "t51o_DS21_DEN"
Number of grid points = 19683 ; Volume of real space cell (Bohr^3)= 1.000000E+03
Spin-component number 1
Sum of values, mean, mean times cell volume= 9.841500E+01 5.000000E-03 5.000000E+00
Spin-component number 2
Sum of values, mean, mean times cell volume= 1.737496E-02 8.827394E-07 8.827394E-04
Spin-component number 3
Sum of values, mean, mean times cell volume= 2.908110E-01 1.477473E-05 1.477473E-02
Spin-component number 4
Sum of values, mean, mean times cell volume= 5.904828E+01 2.999963E-03 2.999963E+00
-
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
Thank you for using me
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