.Version 9.0.0 of CUT3D .(MPI version, prepared for a x86_64_linux_gnu9.2 computer) .Copyright (C) 1998-2024 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