mirror of https://github.com/abinit/abinit.git
247 lines
11 KiB
Plaintext
247 lines
11 KiB
Plaintext
|
|
.Version 5.5.0 of CUT3D
|
|
.(sequential version, prepared for a x86_64_linux_intel 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 : Sun 11 Nov 2007.
|
|
|
|
|
|
What is the name of the 3D function (density, potential or wavef) file ?
|
|
=> Your 3D function file is : t62o_DS2_WFK
|
|
|
|
Does this file contain formatted 3D ASCII data (=0)
|
|
or unformatted binary header + 3D data (=1) ?
|
|
or ETSF binary (=2) ?
|
|
1 => Your file contains unformatted binary header + 3D data
|
|
The information it contains should be sufficient.
|
|
cut3d : read file t62o_DS2_WFK from unit number 19.
|
|
|
|
===============================================================================
|
|
ECHO of the ABINIT file header
|
|
|
|
First record :
|
|
.codvsn,headform,fform = 5.5.0 53 2
|
|
|
|
Second record :
|
|
bantot,intxc,ixc,natom = 8 0 1 2
|
|
ngfft(1:3),nkpt = 12 12 12 2
|
|
nspden,nspinor = 1 1
|
|
nsppol,nsym,npsp,ntypat = 1 48 1 1
|
|
occopt,pertcase,usepaw = 1 0 0
|
|
ecut,ecutdg,ecutsm = 3.0000000000E+00 3.0000000000E+00 0.0000000000E+00
|
|
ecut_eff = 3.0000000000E+00
|
|
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
rprimd(1:3,1) = 0.0000000000E+00 5.0900000000E+00 5.0900000000E+00
|
|
rprimd(1:3,2) = 5.0900000000E+00 0.0000000000E+00 5.0900000000E+00
|
|
rprimd(1:3,3) = 5.0900000000E+00 5.0900000000E+00 0.0000000000E+00
|
|
stmbias,tphysel,tsmear = 0.0000000000E+00 0.0000000000E+00 4.0000000000E-02
|
|
|
|
Third record :
|
|
istwfk= 2 3
|
|
nband = 4 4
|
|
npwarr= 30 35
|
|
so_psp= 1
|
|
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
|
|
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
|
|
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
|
|
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
|
|
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
|
|
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
|
|
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
|
|
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
|
|
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
|
|
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
|
|
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
|
|
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
|
|
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
|
|
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
|
|
type = 1 1
|
|
kptns = (max 50 k-points will be written)
|
|
0.000000E+00 0.000000E+00 0.000000E+00
|
|
5.000000E-01 0.000000E+00 0.000000E+00
|
|
wtk =
|
|
1.00 1.00
|
|
occ =
|
|
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
|
|
tnons =
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
0.000000 0.000000 0.000000 0.250000 0.250000 0.250000
|
|
znucl= 14.00
|
|
|
|
Pseudopotential info :
|
|
title= Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994
|
|
znuclpsp= 14.00, zionpsp= 4.00, pspso= 0, pspdat=940714, pspcod= 1, pspxc= 1
|
|
lmnmax = 2
|
|
|
|
Last record :
|
|
residm,etot,fermie= 2.550075E-22 -8.802192065462E+00 0.000000E+00
|
|
xred =
|
|
0.000000E+00 0.000000E+00 0.000000E+00
|
|
2.500000E-01 2.500000E-01 2.500000E-01
|
|
End the ECHO of the ABINIT file header
|
|
===============================================================================
|
|
|
|
===========================================================
|
|
|
|
ECHO important input variables ...
|
|
|
|
Dimensional primitive vectors (ABINIT equivalent : rprimd):
|
|
0.000000E+00 5.090000E+00 5.090000E+00
|
|
5.090000E+00 0.000000E+00 5.090000E+00
|
|
5.090000E+00 5.090000E+00 0.000000E+00
|
|
Grid density (ABINIT equivalent : ngfft): 12 12 12
|
|
Number of atoms : 2
|
|
Number of atomic types: 1
|
|
|
|
# Atomic positions (cartesian coordinates - Bohr)
|
|
1 0.000000E+00 0.000000E+00 0.000000E+00
|
|
2 2.545000E+00 2.545000E+00 2.545000E+00
|
|
|
|
This file is a WF file.
|
|
If you want to analyze one wavefunction, type 0
|
|
If you want to construct Wannier-type Localized Orbitals, type 2
|
|
You typed 0
|
|
|
|
For which k-points? (1 to 2)
|
|
=> Your k-point is : 1
|
|
|
|
|
|
For which band ? (1 to 4)
|
|
=> Your band number is : 1
|
|
|
|
=> Your spin polarisation number is : 1
|
|
|
|
Do you want the atomic analysis for this state :
|
|
(kpt,band)= ( 1 1)?
|
|
If yes, enter the radius of the atomic spheres, in bohr
|
|
If no, enter 0
|
|
You entered ratsph= 1.00000000 Bohr
|
|
|
|
Atomic sphere analysis
|
|
|
|
wffile : kpgmax, bessargmax, nradint = 1.732051E+00 1.090000E+01 109
|
|
Angular analysis
|
|
|
|
Atom # 1 is Si, in-sphere charge = 0.024642
|
|
l=0, charge=0.024638, m=-l,l splitting: 0.025
|
|
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=0.000004, 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
|
|
|
|
Atom # 2 is Si, in-sphere charge = 0.024642
|
|
l=0, charge=0.024638, m=-l,l splitting: 0.025
|
|
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=0.000004, 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 =0.049275 proportion =0.999827
|
|
l=1, charge =0.000000 proportion =0.000000
|
|
l=2, charge =0.000000 proportion =0.000000
|
|
l=3, charge =0.000009 proportion =0.000172
|
|
l=4, charge =0.000000 proportion =0.000001
|
|
|
|
Total over all atoms and l=0 to 4 : 0.049284
|
|
|
|
Charge in the sphere around each atom
|
|
Atom number 1 : charge = 0.02473251
|
|
Atom number 2 : charge = 0.02473251
|
|
|
|
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 4
|
|
|
|
|
|
Enter the root of an output file:
|
|
The root of your file is : t63
|
|
The corresponding filename is : t63_k1_b1
|
|
|
|
Give 1 file of 3D formatted data
|
|
The first three columns are the x,y,z positions(Angstrom)
|
|
The fourth column is the real data
|
|
The fifth column is the imaginary data
|
|
|
|
Task 4 has been done !
|
|
|
|
Run interpolation again? (1=default=yes,0=no)
|
|
|
|
Thank you for using me
|
|
|