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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: t04o_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 = 2 0 1 2
ngfft(1:3),nkpt = 64 45 45 1
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 1 1 1
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 2.0000000000E+01 2.0000000000E+01 0.0000000000E+00
ecut_eff = 2.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 1.5000000000E+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 = 2
npwarr= 3210
so_psp= 1
symafm=
1
symrel=
1 0 0 0 1 0 0 0 1
type = 1 1
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
wtk =
1.00
occ =
2.00 0.00
tnons =
0.000000 0.000000 0.000000
znucl= 1.00
Pseudopotential info :
title=Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998)
znuclpsp= 1.00, zionpsp= 1.00, pspso= 0, pspdat= 10605, pspcod= 3, pspxc= 1
lmnmax = 1
Last record :
residm,etot,fermie= 8.416143E-19 -1.127481096274E+00 -3.636638E-01
xred =
-4.921158E-02 0.000000E+00 0.000000E+00
4.921158E-02 0.000000E+00 0.000000E+00
End the ECHO of the ABINIT file header
===============================================================================
===========================================================
ECHO important input variables ...
Dimensional primitive vectors (ABINIT equivalent: rprimd):
1.500000E+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): 64 45 45
Number of atoms : 2
Number of atomic types: 1
# Atomic positions (cartesian coordinates - Bohr)
1 -7.381737E-01 0.000000E+00 0.000000E+00
2 7.381737E-01 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 0
Exit requested by user
Task 0 has been done !
More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage)
What is the name of the 3D function (density, potential or wavef) file ?
=> Your 3D function file is: t04o_VHA
- Your file contains unformatted binary header + 3D data
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 9.0.0 80 104
Second record :
bantot,intxc,ixc,natom = 2 0 1 2
ngfft(1:3),nkpt = 64 45 45 1
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 1 1 1
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 2.0000000000E+01 2.0000000000E+01 0.0000000000E+00
ecut_eff = 2.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 1.5000000000E+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 = 2
npwarr= 3210
so_psp= 1
symafm=
1
symrel=
1 0 0 0 1 0 0 0 1
type = 1 1
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
wtk =
1.00
occ =
2.00 0.00
tnons =
0.000000 0.000000 0.000000
znucl= 1.00
Pseudopotential info :
title=Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998)
znuclpsp= 1.00, zionpsp= 1.00, pspso= 0, pspdat= 10605, pspcod= 3, pspxc= 1
lmnmax = 1
Last record :
residm,etot,fermie= 8.416143E-19 -1.127481096274E+00 -3.636638E-01
xred =
-4.921158E-02 0.000000E+00 0.000000E+00
4.921158E-02 0.000000E+00 0.000000E+00
End the ECHO of the ABINIT file header
===============================================================================
===========================================================
ECHO important input variables ...
Dimensional primitive vectors (ABINIT equivalent: rprimd):
1.500000E+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): 64 45 45
Number of atoms : 2
Number of atomic types: 1
# Atomic positions (cartesian coordinates - Bohr)
1 -7.381737E-01 0.000000E+00 0.000000E+00
2 7.381737E-01 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 0
Exit requested by user
Task 0 has been done !
More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage)
What is the name of the 3D function (density, potential or wavef) file ?
=> Your 3D function file is: t04o_VHXC
- Your file contains unformatted binary header + 3D data
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 9.0.0 80 107
Second record :
bantot,intxc,ixc,natom = 2 0 1 2
ngfft(1:3),nkpt = 64 45 45 1
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 1 1 1
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 2.0000000000E+01 2.0000000000E+01 0.0000000000E+00
ecut_eff = 2.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 1.5000000000E+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 = 2
npwarr= 3210
so_psp= 1
symafm=
1
symrel=
1 0 0 0 1 0 0 0 1
type = 1 1
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
wtk =
1.00
occ =
2.00 0.00
tnons =
0.000000 0.000000 0.000000
znucl= 1.00
Pseudopotential info :
title=Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998)
znuclpsp= 1.00, zionpsp= 1.00, pspso= 0, pspdat= 10605, pspcod= 3, pspxc= 1
lmnmax = 1
Last record :
residm,etot,fermie= 8.416143E-19 -1.127481096274E+00 -3.636638E-01
xred =
-4.921158E-02 0.000000E+00 0.000000E+00
4.921158E-02 0.000000E+00 0.000000E+00
End the ECHO of the ABINIT file header
===============================================================================
===========================================================
ECHO important input variables ...
Dimensional primitive vectors (ABINIT equivalent: rprimd):
1.500000E+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): 64 45 45
Number of atoms : 2
Number of atomic types: 1
# Atomic positions (cartesian coordinates - Bohr)
1 -7.381737E-01 0.000000E+00 0.000000E+00
2 7.381737E-01 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 0
Exit requested by user
Task 0 has been done !
More analysis of the 3D file ? ( 0=no ; 1=default=yes ; 2= treat another file - restricted usage)
What is the name of the 3D function (density, potential or wavef) file ?
=> Your 3D function file is: t04o_POT
- Your file contains unformatted binary header + 3D data
===============================================================================
ECHO of the ABINIT file header
First record :
.codvsn,headform,fform = 9.0.0 80 103
Second record :
bantot,intxc,ixc,natom = 2 0 1 2
ngfft(1:3),nkpt = 64 45 45 1
nspden,nspinor = 1 1
nsppol,nsym,npsp,ntypat = 1 1 1 1
occopt,pertcase,usepaw = 1 0 0
ecut,ecutdg,ecutsm = 2.0000000000E+01 2.0000000000E+01 0.0000000000E+00
ecut_eff = 2.0000000000E+01
qptn(1:3) = 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
rprimd(1:3,1) = 1.5000000000E+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 = 2
npwarr= 3210
so_psp= 1
symafm=
1
symrel=
1 0 0 0 1 0 0 0 1
type = 1 1
kptns = (max 50 k-points will be written)
0.000000E+00 0.000000E+00 0.000000E+00
wtk =
1.00
occ =
2.00 0.00
tnons =
0.000000 0.000000 0.000000
znucl= 1.00
Pseudopotential info :
title=Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998)
znuclpsp= 1.00, zionpsp= 1.00, pspso= 0, pspdat= 10605, pspcod= 3, pspxc= 1
lmnmax = 1
Last record :
residm,etot,fermie= 8.416143E-19 -1.127481096274E+00 -3.636638E-01
xred =
-4.921158E-02 0.000000E+00 0.000000E+00
4.921158E-02 0.000000E+00 0.000000E+00
End the ECHO of the ABINIT file header
===============================================================================
===========================================================
ECHO important input variables ...
Dimensional primitive vectors (ABINIT equivalent: rprimd):
1.500000E+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): 64 45 45
Number of atoms : 2
Number of atomic types: 1
# Atomic positions (cartesian coordinates - Bohr)
1 -7.381737E-01 0.000000E+00 0.000000E+00
2 7.381737E-01 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 0
Exit requested by user
Task 0 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 "t04o_DEN"
Number of grid points = 129600 ; Volume of real space cell (Bohr^3)= 1.500000E+03
Spin-component number 1
Sum of values, mean, mean times cell volume= 1.728000E+02 1.333333E-03 2.000000E+00
- File number 2, with name "t04o_VHA"
Number of grid points = 129600 ; Volume of real space cell (Bohr^3)= 1.500000E+03
Spin-component number 1
Sum of values, mean, mean times cell volume= -2.071232E-12 -1.598173E-17 -2.397259E-14
- File number 3, with name "t04o_VHXC"
Number of grid points = 129600 ; Volume of real space cell (Bohr^3)= 1.500000E+03
Spin-component number 1
Sum of values, mean, mean times cell volume= -6.859211E+03 -5.292601E-02 -7.938901E+01
- File number 4, with name "t04o_POT"
Number of grid points = 129600 ; Volume of real space cell (Bohr^3)= 1.500000E+03
Spin-component number 1
Sum of values, mean, mean times cell volume= -6.859211E+03 -5.292601E-02 -7.938901E+01
Provide some global joint information about the stored density and potential file(s)
File numbers: 1 1
Spin-component number 1
Dot product of values, mean, mean times cell volume= 1.312261E+01 1.012547E-04 1.518821E-01
File numbers: 1 2
Spin-component number 1
Dot product of values, mean, mean times cell volume= 1.391168E+02 1.073432E-03 1.610148E+00
File numbers: 1 3
Spin-component number 1
Dot product of values, mean, mean times cell volume= 6.758086E+01 5.214572E-04 7.821858E-01
File numbers: 1 4
Spin-component number 1
Dot product of values, mean, mean times cell volume= -1.518317E+02 -1.171541E-03 -1.757312E+00
File numbers: 2 2
Spin-component number 1
Dot product of values, mean, mean times cell volume= 3.766230E+03 2.906042E-02 4.359063E+01
File numbers: 2 3
Spin-component number 1
Dot product of values, mean, mean times cell volume= 2.295604E+03 1.771300E-02 2.656950E+01
File numbers: 2 4
Spin-component number 1
Dot product of values, mean, mean times cell volume= -2.181054E+03 -1.682912E-02 -2.524368E+01
File numbers: 3 3
Spin-component number 1
Dot product of values, mean, mean times cell volume= 1.789734E+03 1.380967E-02 2.071451E+01
File numbers: 3 4
Spin-component number 1
Dot product of values, mean, mean times cell volume= -8.820413E+02 -6.805874E-03 -1.020881E+01
File numbers: 4 4
Spin-component number 1
Dot product of values, mean, mean times cell volume= 2.344720E+03 1.809197E-02 2.713796E+01
-
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
Thank you for using me
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