
.Version 9.0.0 of CUT3D 
.(MPI version, prepared for a x86_64_linux_gnu9.2 computer) 

.Copyright (C) 1998-2020 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 16h15 )
  

  What is the name of the 3D function (density, potential or wavef) file ?
  => Your 3D function file is: t58o_WFK

- Your file contains unformatted binary header + 3D data

 ===============================================================================
 ECHO of the ABINIT file header 
 
 First record :
.codvsn,headform,fform = 9.0.0      80    2
 
 Second record :
 bantot,intxc,ixc,natom  =    32     0     1     2
 ngfft(1:3),nkpt         =    10    16    24     4
 nspden,nspinor          =     2     1
 nsppol,nsym,npsp,ntypat =     2     2     1     1
 occopt,pertcase,usepaw  =     1     0     0
 ecut,ecutdg,ecutsm      =  5.8000000000E+00  5.8000000000E+00  0.0000000000E+00
 ecut_eff                =  5.8000000000E+00
 qptn(1:3)               =  0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
 rprimd(1:3,1)           =  0.0000000000E+00  3.0000000000E+00  3.0000000000E+00
 rprimd(1:3,2)           =  5.0000000000E+00  0.0000000000E+00  5.0000000000E+00
 rprimd(1:3,3)           =  7.0000000000E+00  7.0000000000E+00  0.0000000000E+00
 stmbias,tphysel,tsmear  =  0.0000000000E+00  0.0000000000E+00  1.0000000000E-02

 Third record :
 istwfk=   1   1   1   1
 nband =   4   4   4   4   4   4   4   4
 npwarr=  142  140  140  136
 so_psp=   1
 symafm=
          1  1
 symrel=
           1   0   0   0   1   0   0   0   1    -1   0   0   0  -1   0   0   0  -1
 type  =   1   1
 kptns =                 (max 50 k-points will be written)
            2.500000E-01    2.500000E-01    2.500000E-01
           -2.500000E-01    2.500000E-01    2.500000E-01
            2.500000E-01   -2.500000E-01    2.500000E-01
           -2.500000E-01   -2.500000E-01    2.500000E-01
 wtk =
          0.25  0.25  0.25  0.25
   occ =
          1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
          1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
          1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
          1.00  1.00
 tnons =
          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=    1.479863E-08   -8.572289729154E+00    2.819199E-01
 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    3.000000E+00    3.000000E+00
    5.000000E+00    0.000000E+00    5.000000E+00
    7.000000E+00    7.000000E+00    0.000000E+00
  Grid density (ABINIT equivalent: ngfft):    10   16   24
  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    3.000000E+00    2.500000E+00    2.000000E+00

  This file is a WF file. 

 For which k-points? (1 to    4)
  => Your k-point is :            2


 For which band ? (1 to     4)
  => Your band number is :            3


  For which spin polarisation ?
  => Your spin polarisation number is :            2

 Do you want to analyze a GW wavefunction? (1=yes,0=no)
 => Your choice is :           0

 Do you want the atomic analysis for this state : 
 (kpt,band)= (    2    3)? 
 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 =     2.408319E+00    1.520000E+01   152
 Angular analysis (real spherical harmonics)

 Atom #   1 is  Si, in-sphere charge =  0.014871
 l=0, charge= 0.002199, m=-l,l splitting: 0.002
 l=1, charge= 0.012261, m=-l,l splitting: 0.007 0.004 0.001
 l=2, charge= 0.000401, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
 l=3, charge= 0.000009, 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 =  0.014871
 l=0, charge= 0.002199, m=-l,l splitting: 0.002
 l=1, charge= 0.012261, m=-l,l splitting: 0.007 0.004 0.001
 l=2, charge= 0.000401, m=-l,l splitting: 0.000 0.000 0.000 0.000 0.000
 l=3, charge= 0.000009, 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 = 0.004399 proportion = 0.147901
 l=1, charge = 0.024522 proportion = 0.824487
 l=2, charge = 0.000802 proportion = 0.026954
 l=3, charge = 0.000019 proportion = 0.000627
 l=4, charge = 0.000001 proportion = 0.000032

 Total over all atoms and l=0 to 4 :  0.029743

 Charge in the sphere around each atom 
 Atom number    1 :  charge =    0.01384597
 Atom number    2 :  charge =    0.01384597

  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  2

 
  Enter the root of an output file:
   The root of your file is : t59
   The corresponding filename is : t59_k2_b3_sppol2

 Give 1 file of 3D formatted real data
 The only column is the real data

  Task            2  has been done !

  Run interpolation again? (1=default=yes,0=no)
-
- Proc.   0 individual time (sec): cpu=          0.0  wall=          0.0

  Thank you for using me

