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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_DS11_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 = 2 1
nsppol,nsym,npsp,ntypat = 2 48 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= 2
nband = 4 4
npwarr= 523
so_psp= 0
symafm=
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
symrel=
1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
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 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 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= 1.539294E-13 -5.466896164637E+00 -1.232758E-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= 2 )
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 ==> spin-up density
ispden= 2 ==> spin-down density
ispden= 3 ==> spin-polarization (or magnetization) density
spin up - spin down difference.
Please define ispden:
You entered ispden= 2
===========================================================
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 : t52.outlin
Index of point non-spin-polarized spin up spin down difference
0 2.542529239554E-04 1.371013686723E-04 1.171515552831E-04 1.994981338920E-05
1 2.207721414554E-03 1.910147029981E-03 2.975743845726E-04 1.612572645409E-03
2 1.305974449638E-02 1.105748881040E-02 2.002255685980E-03 9.055233124416E-03
3 4.519913617385E-02 3.354937929233E-02 1.164975688151E-02 2.189962241082E-02
4 2.503128254389E-02 1.563658120434E-02 9.394701339547E-03 6.241879864793E-03
5 8.614342045446E-05 4.964513686619E-05 3.649828358827E-05 1.314685327793E-05
6 2.503128254389E-02 1.563658120434E-02 9.394701339547E-03 6.241879864793E-03
7 4.519913617385E-02 3.354937929233E-02 1.164975688151E-02 2.189962241082E-02
8 1.305974449638E-02 1.105748881040E-02 2.002255685980E-03 9.055233124416E-03
9 2.207721414554E-03 1.910147029981E-03 2.975743845726E-04 1.612572645409E-03
10 2.542529239554E-04 1.371013686723E-04 1.171515552831E-04 1.994981338920E-05
11 2.207721414554E-03 1.910147029981E-03 2.975743845726E-04 1.612572645409E-03
12 1.305974449638E-02 1.105748881040E-02 2.002255685980E-03 9.055233124416E-03
13 4.519913617385E-02 3.354937929233E-02 1.164975688151E-02 2.189962241082E-02
14 2.503128254389E-02 1.563658120434E-02 9.394701339547E-03 6.241879864793E-03
15 8.614342045446E-05 4.964513686619E-05 3.649828358827E-05 1.314685327793E-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: t52.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= 8.614342E-05
Spin-up value = 4.964514E-05
Spin-down value = 3.649828E-05
Spin difference value = 1.314685E-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= 2.057471E-03
Spin-up value = 1.930193E-03
Spin-down value = 1.272776E-04
Spin difference value = 1.802915E-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_DS11_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= 7.873200E+01 4.000000E-03 4.000000E+00
-
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
Thank you for using me
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