The ABINIT Users Mailing List ( CLOSED )

[Willy Offermans <Willy@offermans.rompen.nl>]

Dear abinit friends,

I have installed the abinit versions 5.5.3 and 5.5.4 on my laptop running
debian linux 2.6.22 kernel.

In both cases, I could perform calculations with the 08-O.GGA.fhi PP file and
O-GGA-hard-uspp.paw. The results look promising. At least the O-O
bond length is reasonable.

However, in both cases, I obtained an error msg by using the O_GGA_abinit PAW 
file.
<snip>

  Fast computation of inverse cubic root failed.
  Action : contact ABINIT group.

</snip>

I was advised to contact the abinit group. I will include the input
files and the log files.

So I cannot yet conclude that 5.5.4 will give a reasonable result.


I hope someone can provide feedback.

On Thu, Jul 10, 2008 at 11:33:57AM +0200, Anglade Pierre-Matthieu wrote:
> Matthieu, In this case I think you meant "full proof" not "fool proof" 
> right ?
> 
> On Thu, Jul 10, 2008 at 11:07 AM, matthieu verstraete
> <matthieu.jean.verstraete@gmail.com> wrote:
> >
> > Hello Willy,
> >
> > alwayts take the latest (5.5.4 and soon 5.5.5): the last number implies it
> > has had the most number of bug fixes - also incorporating, e.g. bugs which
> > are found and fixed in 5.6 (not released yet) and which were present in 
> > 5.5.
> >
> > It would be good to hear PAW is stable and platform independent. The
> > automatic tests do a lot to this end, but obviously are not fool proof.
> >
> > Matthieu
> >
> >
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> >               NEW ADDRESS/TELEPHONE 15/5/2008
> > ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> > Dr. Matthieu Verstraete
> >
> > European Theoretical Spectroscopy Facility (ETSF)
> > Dpto. Fisica de Materiales,                  Phone: +34-943018393
> > U. del Pais Vasco,                           Fax  : +34-943018390
> > Centro Joxe Mari Korta, Av. de Tolosa, 72,   Mail : mjv500@york.ac.uk
> > E-20018 Donostia-San Sebastian, Spain
> >
> > http://www-users.york.ac.uk/~mjv500
> >
> 
> 
> 
> -- 
> Pierre-Matthieu Anglade

-- 
Met vriendelijke groeten,
With kind regards,
Mit freundlichen Gruessen,
De jrus wah,

Willy

*************************************
Dr. W.K. Offermans
CAT Postdoctoral Fellow
CAT Catalytic Center
Institut für Technische und Makromolekulare Chemie
RWTH Aachen
Worringerweg 1, Raum 38C-150
D-52074 Aachen, Germany
Phone:  +49 241 80 28592
Home:   +31 45 544 49 44
Mobile: +31 653 27 16 23
e-mail: Willy@Offermans.Rompen.nl
e-mail: Willy.Offermans@CatalyticCenter.RWTH-Aachen.de

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                                       www.FreeBSD.org
  ABINIT 
  
  Give name for formatted input file: 
O2.in
  Give name for formatted output file:
O2.out
  Give root name for generic input files:
t1xi
  Give root name for generic output files:
t1xo
  Give root name for generic temporary files:
t1x

 isfile : WARNING -
  Finds that output file O2.out
 already exists.
 new name assigned:O2.outA


 isfile : WARNING -
  Finds that output file O2.outA
 already exists.
 new name assigned:O2.outB


.Version 5.5.4  of ABINIT 
.(sequential version, prepared for a i686_linux_gfortran4.1 computer) 

.Copyright (C) 1998-2007 ABINIT group . 
 ABINIT 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 ~abinit/doc/users/acknowledgments.html for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

.Starting date : Thu 10 Jul 2008.
  
- input  file    -> O2.in
- output file    -> O2.outB
- root for input  files -> t1xi
- root for output files -> t1xo

 instrng :    63 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ./O_GGA_abinit
  read the values zionpsp=  6.0 , pspcod=   7 , lmax=   1
 2 0.                                   : shape_type,rshape                   
   

 iofn2 : deduce mpsang  =   2, n1xccc  =   1.

 invars1m : enter jdtset=    11
 ingeo : takes atomic coordinates from input array xangst

 symanal : COMMENT -
  The Bravais lattice determined only from the primitive
  vectors, bravais(1)=  7, is more symmetric
  than the real one, iholohedry=  1, obtained by taking into
  account the atomic positions.
 symspgr : the symmetry operation no.   1 is the identity
 symspgr : spgroup=   1  P1   (=C1^1)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in 
core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in 
core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in 
core.
  invars1 : w90nplot=           0

 DATASET   11 : space group P1 (#  1); Bravais aP (primitive triclinic)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2
 invars2: reading occ(nband*nkpt*nsppol) explicitly

 getng is called for the coarse grid:
 For input ecut=  2.000000E+01 best grid ngfft=      45      45      45
       max ecut=  2.388444E+01
 getng: value of mgfft=      45 and nfft=       91125
 getng: values of ngfft(4),ngfft(5),ngfft(6)      45      45      45
 getmpw: optimal value of mpw=    2169

 getng is called for the fine grid:
 For input ecut=  4.000000E+01 best grid ngfft=      60      60      60
       max ecut=  4.441322E+01
 getng: value of mgfft=      60 and nfft=      216000
 getng: values of ngfft(4),ngfft(5),ngfft(6)      61      61      60

 getdim_nloc : deduce lmnmax  =   4, lnmax  =   2,
                      lmnmaxso=   4, lnmaxso=   2.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need for DATASET 11.
   intxc =         0  ionmov =         3    iscf =        17 xclevel =        
 2
  lmnmax =         4   lnmax =         2   mband =         7  mffmem =        
 1
P  mgfft =        45   mkmem =         1 mpssoang=         2     mpw =      
2169
  mqgrid =      3001   natom =         2    nfft =     91125    nkpt =        
 1
  nloalg =         4  nspden =         2 nspinor =         1  nsppol =        
 2
    nsym =         1  n1xccc =         1  ntypat =         1  occopt =        
 2
 PAW method is used; the additional fine FFT grid is defined by:
   mgfftf=        60    nfftf =    216000
================================================================================
P This job should need less than                     105.929 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      0.465 Mbytes ; DEN or POT disk file :      3.298 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with     22.2493 MBytes.
 memana : allocated an array of     22.249 Mbytes, for testing purposes.
 memana : allocated     105.929 Mbytes, for testing purposes.
 The job will continue.
 -outvars: echo values of preprocessed input variables --------
     acell     1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
       amu     1.59994000E+01
    diemac     2.00000000E+00
      ecut     2.00000000E+01 Hartree
    ionmov          3
    istwfk       2
       ixc         11
    jdtset      11
P    mkmem          1
     natom          2
     nband       7    7
    ndtset          1
     ngfft         45      45      45
   ngfftdg         60      60      60
      nkpt          1
    nspden          2
    nsppol          2
     nstep         40
      nsym          1
     ntime         10
    ntypat          1
       occ     1.000000  1.000000  1.000000  1.000000  1.000000  1.000000
              1.000000
              1.000000  1.000000  1.000000  1.000000  1.000000  0.000000
              0.000000
    occopt          2
 pawecutdg     4.00000000E+01 Hartree
   spgroup          1
    toldff     5.00000000E-05
    tolmxf     5.00000000E-04
     typat     1  1
    useylm          1
    xangst    -6.0000000000E-01  0.0000000000E+00  0.0000000000E+00
              6.0000000000E-01  0.0000000000E+00  0.0000000000E+00
     xcart    -1.1338356797E+00  0.0000000000E+00  0.0000000000E+00
              1.1338356797E+00  0.0000000000E+00  0.0000000000E+00
      xred    -1.1338356797E-01  0.0000000000E+00  0.0000000000E+00
              1.1338356797E-01  0.0000000000E+00  0.0000000000E+00
     znucl       8.00000

================================================================================

 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency, jdtset=11.

================================================================================
== DATASET 11 
==================================================================

dtsetcopy : copying area  algalch    the actual size (     1) of the index (  
   1)  differs from its standard size (     0)
dtsetcopy : copying area  kberry     the actual size (    20) of the index (  
   2)  differs from its standard size (     1)
dtsetcopy : copying area  mixalch    the actual size (     1) of the index (  
   1)  differs from its standard size (     0)
dtsetcopy : copying area  mixalch    the actual size (     1) of the index (  
   2)  differs from its standard size (     0)
dtsetcopy : copying area  shiftk     the actual size (     8) of the index (  
   2)  differs from its standard size (     1)

 getdim_nloc : deduce lmnmax  =   4, lnmax  =   2,
                      lmnmaxso=   4, lnmaxso=   2.
 Unit cell volume ucvol=  1.0000000E+03 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees

 Coarse grid specifications (used for wave-functions):

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  45  45  45
         ecut(hartree)=     20.000   => boxcut(ratio)=   2.18561

 Fine grid specifications (used for densities):

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  60  60  60
         ecut(hartree)=     40.000   => boxcut(ratio)=   2.10744
- pspatm: opening atomic psp file    ./O_GGA_abinit
 Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth) + 
AtomPAW2Abinit v3.1.1
   8.00000   6.00000  20070402                znucl, zion, pspdat
    7   11    1    0       406   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well
 Pseudopotential format is: paw3
 basis_size (lnmax)=  2 (lmn_size=  4), orbitals=   0   1
 Spheres core radius: rc_sph= 1.00000000
 4 radial meshes are used:
  - mesh 1: r(i)=step*(i-1), size= 406 , step= 0.25000E-02
  - mesh 2: r(i)=step*(i-1), size= 401 , step= 0.25000E-02
  - mesh 3: r(i)=step*(i-1), size= 645 , step= 0.25000E-02
  - mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-02
 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
 Radius for shape functions = sphere core radius
 Radial grid used for partial waves is grid 1
 Radial grid used for projectors is grid 2
 Radial grid used for (t)core density is grid 3
 Radial grid used for Vloc is grid 4
 pspatm: atomic psp has been read  and splines computed

   4.60279406E+01                                ecore*ucvol(ha*bohr**3)
 newkpt: spin channel isppol2 =     1
 wfconv:     7 bands initialized randomly with npw=  2169, for ikpt=     1
 newkpt: spin channel isppol2 =     2
 wfconv:     7 bands initialized randomly with npw=  2169, for ikpt=     1

 setup2: Arith. and geom. avg. npw (full set) are    4337.000    4337.000
 initro : for itypat=  1, take decay length=      0.5000,
 initro : indeed, coreel=      2.0000, nval=  6 and densty=  0.0000E+00.

================================================================================
 Inverse hessian has been initialized.

 BROYDEN STEP NUMBER   0  
------------------------------------------------------
 Cartesian coordinates (bohr)
 -1.13383567973139E+00  0.00000000000000E+00  0.00000000000000E+00
  1.13383567973139E+00  0.00000000000000E+00  0.00000000000000E+00
 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
  0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00


     iter   Etot(hartree)      deltaE(h)  residm     nres2    diffor    maxfor

 FFT (fine) grid used in SCF cycle:

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  60  60  60
         ecut(hartree)=     40.000   => boxcut(ratio)=   2.10744

 ewald : nr and ng are    3 and   15

 invcb : BUG -
  Fast computation of inverse cubic root failed.
  Action : contact ABINIT group.

.Delivered    2 WARNINGs and   1 COMMENTs to log file.

 leave_new : decision taken to exit ...
# O2 molecule in a big box
#
# This file to optimize the H2 bond length, compute the associated total
# energy, then to compute the total energy of the isolated H atom.
# Here, a double loop has been used.
#

 ndtset 1 udtset 1 1

#Definition of the unit cell and ecut, 
#for which one will have to make a convergence study
  acell:? 10 10 10 acell+? 5 5 5

#First dataset:
   natom 2             # There are two atoms
  ionmov 3             # Use the modified Broyden algorithm
   ntime 10            # Maximum number of Broyden "timesteps"
  nsppol 2             # Spin-polarized calculation
   nsym  1
   symrel 1 0 0 
          0 1 0 
          0 0 1
  occopt 2             # Allow occupation numbers to be set by hand
  nband 7 7         # Number of bands for spin up and spin down
     occ 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 # Occupation 
numbers for spin up state and spin down state1

  tolmxf 5.0d-4        # Stopping criterion for the geometry optimization : 
when 
                         # the residual forces are less than tolmxf, the 
Broyden 
                         # algorithm can stop
  xangst       -0.60000000    0.00000000    0.00000000 # The starting values 
of the
                0.60000000    0.00000000    0.00000000 

  toldff 5.0d-5        # Will stop the SCF cycle when, twice in a row, 
                       # the difference between two consecutive evaluations of
                       # forces differ by less than toldff (in Hartree/Bohr)

  pawecutdg 40

#Definition of the atom types
ntypat 1          # There are two types of atoms
znucl  8          # The keyword "znucl" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Hydrogen.
                         

#Definition of the atoms
typat 1 1         # Oxygen is type 1

#Definition of the k-point grid
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 40          # Maximal number of SCF cycles
#toldfe is no more defined, as toldff is used above... 
diemac 2.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescriptions for molecules
                  # in a big box
ecut:? 20  ecut+? 5

.Version 5.5.4  of ABINIT 
.(sequential version, prepared for a i686_linux_gfortran4.1 computer) 

.Copyright (C) 1998-2007 ABINIT group . 
 ABINIT 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 ~abinit/doc/users/acknowledgments.html for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

.Starting date : Thu 10 Jul 2008.
  
- input  file    -> O2.in
- output file    -> O2.outB
- root for input  files -> t1xi
- root for output files -> t1xo


 DATASET   11 : space group P1 (#  1); Bravais aP (primitive triclinic)
================================================================================
 Values of the parameters that define the memory need for DATASET 11.
   intxc =         0  ionmov =         3    iscf =        17 xclevel =        
 2
  lmnmax =         4   lnmax =         2   mband =         7  mffmem =        
 1
P  mgfft =        45   mkmem =         1 mpssoang=         2     mpw =      
2169
  mqgrid =      3001   natom =         2    nfft =     91125    nkpt =        
 1
  nloalg =         4  nspden =         2 nspinor =         1  nsppol =        
 2
    nsym =         1  n1xccc =         1  ntypat =         1  occopt =        
 2
 PAW method is used; the additional fine FFT grid is defined by:
   mgfftf=        60    nfftf =    216000
================================================================================
P This job should need less than                     105.929 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      0.465 Mbytes ; DEN or POT disk file :      3.298 Mbytes.
================================================================================

 -outvars: echo values of preprocessed input variables --------
     acell     1.0000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
       amu     1.59994000E+01
    diemac     2.00000000E+00
      ecut     2.00000000E+01 Hartree
    ionmov          3
    istwfk       2
       ixc         11
    jdtset      11
P    mkmem          1
     natom          2
     nband       7    7
    ndtset          1
     ngfft         45      45      45
   ngfftdg         60      60      60
      nkpt          1
    nspden          2
    nsppol          2
     nstep         40
      nsym          1
     ntime         10
    ntypat          1
       occ     1.000000  1.000000  1.000000  1.000000  1.000000  1.000000
              1.000000
              1.000000  1.000000  1.000000  1.000000  1.000000  0.000000
              0.000000
    occopt          2
 pawecutdg     4.00000000E+01 Hartree
   spgroup          1
    toldff     5.00000000E-05
    tolmxf     5.00000000E-04
     typat     1  1
    useylm          1
    xangst    -6.0000000000E-01  0.0000000000E+00  0.0000000000E+00
              6.0000000000E-01  0.0000000000E+00  0.0000000000E+00
     xcart    -1.1338356797E+00  0.0000000000E+00  0.0000000000E+00
              1.1338356797E+00  0.0000000000E+00  0.0000000000E+00
      xred    -1.1338356797E-01  0.0000000000E+00  0.0000000000E+00
              1.1338356797E-01  0.0000000000E+00  0.0000000000E+00
     znucl       8.00000

================================================================================

 chkinp: Checking input parameters for consistency, jdtset=11.

================================================================================
== DATASET 11 
==================================================================

 Real(R)+Recip(G) space primitive vectors, cartesian coordinates 
(Bohr,Bohr^-1):
 R(1)= 10.0000000  0.0000000  0.0000000  G(1)=  0.1000000  0.0000000  
0.0000000
 R(2)=  0.0000000 10.0000000  0.0000000  G(2)=  0.0000000  0.1000000  
0.0000000
 R(3)=  0.0000000  0.0000000 10.0000000  G(3)=  0.0000000  0.0000000  
0.1000000
 Unit cell volume ucvol=  1.0000000E+03 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees

 Coarse grid specifications (used for wave-functions):

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  45  45  45
         ecut(hartree)=     20.000   => boxcut(ratio)=   2.18561

 Fine grid specifications (used for densities):

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  60  60  60
         ecut(hartree)=     40.000   => boxcut(ratio)=   2.10744

--- Pseudopotential description 
------------------------------------------------
- pspini: atom type   1  psp file is ./O_GGA_abinit
- pspatm: opening atomic psp file    ./O_GGA_abinit
 Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth) + 
AtomPAW2Abinit v3.1.1
   8.00000   6.00000  20070402                znucl, zion, pspdat
    7   11    1    0       406   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well
 Pseudopotential format is: paw3
 basis_size (lnmax)=  2 (lmn_size=  4), orbitals=   0   1
 Spheres core radius: rc_sph= 1.00000000
 4 radial meshes are used:
  - mesh 1: r(i)=step*(i-1), size= 406 , step= 0.25000E-02
  - mesh 2: r(i)=step*(i-1), size= 401 , step= 0.25000E-02
  - mesh 3: r(i)=step*(i-1), size= 645 , step= 0.25000E-02
  - mesh 4: r(i)=step*(i-1), size=4001 , step= 0.25000E-02
 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
 Radius for shape functions = sphere core radius
 Radial grid used for partial waves is grid 1
 Radial grid used for projectors is grid 2
 Radial grid used for (t)core density is grid 3
 Radial grid used for Vloc is grid 4
 pspatm: atomic psp has been read  and splines computed

   4.60279406E+01                                ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------

P newkpt: treating      7 bands with npw=    2169 for ikpt=   1
P newkpt: treating      7 bands with npw=    2169 for ikpt=   1

 setup2: Arith. and geom. avg. npw (full set) are    4337.000    4337.000

================================================================================

 BROYDEN STEP NUMBER   0  
------------------------------------------------------

     iter   Etot(hartree)      deltaE(h)  residm     nres2    diffor    maxfor
Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth) + 
AtomPAW2Abinit v3.1.1
   8.000   6.000 20070402               : zatom,zion,pspdat
  7 11  1 0   406 0.                    : pspcod,pspxc,lmax,lloc,mmax,r2well
 paw3 1311                              : pspfmt,creatorID
  2  4                                  : basis_size,lmn_size
 0 1                                    : orbitals
 4                                      : number_of_meshes
 1 1  406 2.500000000000E-03                : mesh 1, 
type,size,rad_step[,log_step]
 2 1  401 2.500000000000E-03                : mesh 2, 
type,size,rad_step[,log_step]
 3 1  645 2.500000000000E-03                : mesh 3, 
type,size,rad_step[,log_step]
 4 1 4001 2.500000000000E-03                : mesh 4, 
type,size,rad_step[,log_step]
  1.0000000000                          : r_cut(PAW)
 2 0.                                   : shape_type,rshape
===== PHI 1 ===== #phi(r), for phi(r)/r*Ylm)
 1  : radial mesh index
  0.0000000000000000E+00 -2.4744612844953991E-02 -4.8500978203278283E-02
 -7.1293504112694722E-02 -9.3146438793902303E-02 -1.1408354037755709E-01
 -1.3412807943258651E-01 -1.5330284102506750E-01 -1.7163012800698280E-01
 -1.8913176511491930E-01 -2.0582910371816099E-01 -2.2174302712965360E-01
 -2.3689395640421959E-01 -2.5130185655698323E-01 -2.6498624314182412E-01
 -2.7796618913548549E-01 -2.9026033207809171E-01 -3.0188688142545439E-01
 -3.1286362607274498E-01 -3.2320794201296610E-01 -3.3293680009716931E-01
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  9.3879817632087803E-01  9.3797092299378482E-01  9.3713220936937314E-01
  9.3628216164806044E-01
===== PHI 2 ===== #phi(r), for phi(r)/r*Ylm)
 1  : radial mesh index
  0.0000000000000000E+00  9.3669499185764516E-05  3.7094617751257309E-04
  8.2633305281697665E-04  1.4544647024843419E-03  2.2501051590234889E-03
  3.2081455506457169E-03  4.3236016801123638E-03  5.5916115656651551E-03
  7.0074329516358830E-03  8.5664407986981803E-03  1.0264124763321751E-02
  1.2096086674943579E-02  1.4058038018423280E-02  1.6145797428480688E-02
  1.8355288202019260E-02  2.0682535833512029E-02  2.3123665577966270E-02
  2.5674900045380020E-02  2.8332556830057691E-02  3.1093046177654789E-02
  3.3952868692373239E-02  3.6908613086321290E-02  3.9956953972685727E-02
  4.3094649704032463E-02  4.6318540256754602E-02  4.9625545162419342E-02
  5.3012661486526141E-02  5.6476961854974653E-02  6.0015592528350481E-02
  6.3625771523967700E-02  6.7304786785457302E-02  7.1049994399558766E-02
  7.4858816859656091E-02  7.8728741375498151E-02  8.2657318228455970E-02
  8.6642159171592736E-02  9.0680935873758584E-02  9.4771378406866322E-02
  9.8911273775458594E-02  1.0309846448763969E-01  1.0733084716641350E-01
  1.1160637120044579E-01  1.1592303743325071E-01  1.2027889688978829E-01
  1.2467204953945279E-01  1.2910064309442451E-01  1.3356287184236321E-01
  1.3805697551241719E-01  1.4258123817353680E-01  1.4713398716408080E-01
  1.5171359205172349E-01  1.5631846362267829E-01  1.6094705289927119E-01
  1.6559785018491291E-01  1.7026938413553769E-01  1.7496022085659541E-01
  1.7966896302470409E-01  1.8439424903309171E-01  1.8913475215997819E-01
  1.9388917975907100E-01  1.9865627247137230E-01  2.0343480345751830E-01
  2.0822357764989710E-01  2.1302143102381749E-01  2.1782722988702111E-01
  2.2263987018686540E-01  2.2745827683451900E-01  2.3228140304554931E-01
  2.3710822969629700E-01  2.4193776469546791E-01  2.4676904237039271E-01
  2.5160112286743330E-01  2.5643309156604388E-01  2.6126405850601531E-01
  2.6609315782746268E-01  2.7091954722314121E-01  2.7574240740269712E-01
  2.8056094156849187E-01  2.8537437490265982E-01  2.9018195406508318E-01
  2.9498294670199610E-01  2.9977664096494999E-01  3.0456234503989799E-01
  3.0933938668617728E-01  3.1410711278518999E-01  3.1886488889860570E-01
  3.2361209883592751E-01  3.2834814423128300E-01  3.3307244412932058E-01
  3.3778443458010809E-01  3.4248356824294590E-01  3.4716931399902590E-01
  3.5184115657287590E-01  3.5649859616254770E-01  3.6114114807851322E-01
  3.6576834239124928E-01  3.7037972358749810E-01  3.7497485023519628E-01
  3.7955329465708082E-01  3.8411464261297490E-01  3.8865849299077310E-01
  3.9318445750614012E-01  3.9769216041094418E-01  4.0218123821044988E-01
  4.0665133938928938E-01  4.1110212414623698E-01  4.1553326413780439E-01
  4.1994444223067562E-01  4.2433535226299179E-01  4.2870569881449250E-01
  4.3305519698550959E-01  4.3738357218480373E-01  4.4169055992621520E-01
  4.4597590563409428E-01  4.5023936445745150E-01  4.5448070109275129E-01
  4.5869968961525109E-01  4.6289611331875480E-01  4.6706976456362348E-01
  4.7122044463284563E-01  4.7534796359593351E-01  4.7945214018036209E-01
  4.8353280165021623E-01  4.8758978369166039E-01  4.9162293030477622E-01
  4.9563209370125288E-01  4.9961713420733850E-01  5.0357792017138925E-01
  5.0751432787526951E-01  5.1142624144877735E-01  5.1531355278618574E-01
  5.1917616146390688E-01  5.2301397465820676E-01  5.2682690706182500E-01
  5.3061488079828234E-01  5.3437782533260536E-01  5.3811567737714749E-01
  5.4182838079116236E-01  5.4551588647277072E-01  5.4917815224197852E-01
  5.5281514271343768E-01  5.5642682915770791E-01  5.6001318934987165E-01
  5.6357420740447628E-01  5.6710987359593590E-01  5.7062018416370963E-01
  5.7410514110178712E-01  5.7756475193225743E-01  5.8099902946299664E-01
  5.8440799152979939E-01  5.8779166072357114E-01  5.9115006410350146E-01
  5.9448323289744398E-01  5.9779120219101956E-01  6.0107401060724108E-01
  6.0433169997871472E-01  6.0756431501469421E-01  6.1077190296546491E-01
  6.1395451328667294E-01  6.1711219730632805E-01  6.2024500789725667E-01
  6.2335299915779319E-01  6.2643622610344929E-01  6.2949474437221165E-01
  6.3252860994596982E-01  6.3553787889040614E-01  6.3852260711544195E-01
  6.4148285015809037E-01  6.4441866298926875E-01  6.4733009984582712E-01
  6.5021721408870858E-01  6.5308005808783565E-01  6.5591868313396062E-01
  6.5873313937738343E-01  6.6152347579310555E-01  6.6428974017165865E-01
  6.6703197913454659E-01  6.6975023817295332E-01  6.7244456170810984E-01
  6.7511499317148882E-01  6.7776157510280477E-01  6.8038434926364022E-01
  6.8298335676440891E-01  6.8555863820229168E-01  6.8811023380774583E-01
  6.9063818359720786E-01  6.9314252752965311E-01  6.9562330566476005E-01
  6.9808055832055915E-01  7.0051432622858267E-01  7.0292465068471965E-01
  7.0531157369416675E-01  7.0767513810907912E-01  7.1001538775774453E-01
  7.1233236756431750E-01  7.1462612365837885E-01  7.1689670347378964E-01
  7.1914415583651281E-01  7.2136853104126730E-01  7.2356988091703711E-01
  7.2574825888162475E-01  7.2790371998555881E-01  7.3003632094578075E-01
  7.3214612016962499E-01  7.3423317776967945E-01  7.3629755557016585E-01
  7.3833931710551248E-01  7.4035852761181165E-01  7.4235525401186331E-01
  7.4432956489449631E-01  7.4628153048884527E-01  7.4821122263423445E-01
  7.5011871474629055E-01  7.5200408177987155E-01  7.5386740018935461E-01
  7.5570874788679221E-01  7.5752820419839706E-01  7.5932584981977413E-01
  7.6110176677027908E-01  7.6285603834684046E-01  7.6458874907754015E-01
  7.6629998467521698E-01  7.6798983199131421E-01  7.6965837897016964E-01
  7.7130571460390740E-01  7.7293192888807205E-01  7.7453711277811554E-01
  7.7612135814682848E-01  7.7768475774278467E-01  7.7922740514985478E-01
  7.8074939474782645E-01  7.8225082167415305E-01  7.8373178178685199E-01
  7.8519237162854505E-01  7.8663268839164735E-01  7.8805282988468506E-01
  7.8945289449972667E-01  7.9083298118090728E-01  7.9219318939401739E-01
  7.9353361909712761E-01  7.9485437071221754E-01  7.9615554509777697E-01
  7.9743724352234235E-01  7.9869956763893912E-01  7.9994261946038625E-01
  8.0116650133543799E-01  8.0237131592571975E-01  8.0355716618342876E-01
  8.0472415532976649E-01  8.0587238683406692E-01  8.0700196439359306E-01
  8.0811299191396968E-01  8.0920557349022459E-01  8.1027981338841037E-01
  8.1133581602777805E-01  8.1237368596348281E-01  8.1339352786979169E-01
  8.1439544652377505E-01  8.1537954678945967E-01  8.1634593360242069E-01
  8.1729471195479830E-01  8.1822598688071435E-01  8.1913986344208145E-01
  8.2003644671477915E-01  8.2091584177518895E-01  8.2177815368707308E-01
  8.2262348748878145E-01  8.2345194818077638E-01  8.2426364071346736E-01
  8.2505866997533794E-01  8.2583714078136128E-01  8.2659915786169258E-01
  8.2734482585062974E-01  8.2807424927583528E-01  8.2878753254781146E-01
  8.2948477994962055E-01  8.3016609562684507E-01  8.3083158357778475E-01
  8.3148134764387605E-01  8.3211549150033959E-01  8.3273411864704150E-01
  8.3333733239956909E-01  8.3392523588051559E-01  8.3449793201096922E-01
  8.3505552350220036E-01  8.3559811284754948E-01  8.3612580231450395E-01
  8.3663869393696833E-01  8.3713688950771792E-01  8.3762049057103904E-01
  8.3808959841554709E-01  8.3854431406718366E-01  8.3898473828238951E-01
  8.3941097154144750E-01  8.3982311404199816E-01  8.4022126569272049E-01
  8.4060552610717876E-01  8.4097599459783212E-01  8.4133277017020291E-01
  8.4167595151720520E-01  8.4200563701362807E-01  8.4232192471077205E-01
  8.4262491233123760E-01  8.4291469726386425E-01  8.4319137655881493E-01
  8.4345504692280537E-01  8.4370580471447998E-01  8.4394374593992461E-01
  8.4416896624832205E-01  8.4438156092774153E-01  8.4458162490106647E-01
  8.4476925272205272E-01  8.4494453857151874E-01  8.4510757625366639E-01
  8.4525845919252773E-01  8.4539728042853590E-01  8.4552413261522297E-01
  8.4563910801603548E-01  8.4574229850127214E-01  8.4583379554513727E-01
  8.4591369022291263E-01  8.4598207320823948E-01  8.4603903477051634E-01
  8.4608466477240429E-01  8.4611905266744181E-01  8.4614228749776499E-01
  8.4615445789193455E-01  8.4615565206286281E-01  8.4614595780584356E-01
  8.4612546249668175E-01  8.4609425308991659E-01  8.4605241611714610E-01
  8.4600003768544085E-01  8.4593720347585133E-01  8.4586399874200713E-01
  8.4578050830880203E-01  8.4568681657116973E-01  8.4558300749294069E-01
  8.4546916460578569E-01  8.4534537100823959E-01  8.4521170936480750E-01
  8.4506826190514794E-01  8.4491511042333189E-01  8.4475233627718205E-01
  8.4458002038768065E-01  8.4439824323845369E-01  8.4420708487532381E-01
  8.4400662490593292E-01  8.4379694249943415E-01  8.4357811638624880E-01
  8.4335022485788835E-01  8.4311334576683983E-01  8.4286755652651568E-01
  8.4261293411126037E-01  8.4234955505641917E-01  8.4207749545846489E-01
  8.4179683097517943E-01  8.4150763682589258E-01  8.4120998779177270E-01
  8.4090395821617336E-01  8.4058962200502729E-01  8.4026705262729418E-01
  8.3993632311545585E-01  8.3959750606605821E-01  8.3925067364030392E-01
  8.3889589756468308E-01  8.3853324913165639E-01  8.3816279920037573E-01
  8.3778461819744865E-01  8.3739877611774483E-01  8.3700534252524039E-01
  8.3660438655390235E-01  8.3619597690861058E-01  8.3578018186611547E-01
  8.3535706927603304E-01  8.3492670656187262E-01  8.3448916072210055E-01
  8.3404449833123517E-01  8.3359278554097382E-01  8.3313408808135103E-01
  8.3266847126192667E-01  8.3219599997300298E-01  8.3171673868687035E-01
  8.3123075145908032E-01  8.3073810192974340E-01  8.3023885332485781E-01
  8.2973306845765471E-01  8.2922080972997581E-01  8.2870213913366986E-01
  8.2817711825201257E-01  8.2764580826114797E-01  8.2710826993155317E-01
  8.2656456362951902E-01  8.2601474931865460E-01  8.2545888656140964E-01
  8.2489703452061280E-01  8.2432925196103235E-01  8.2375559725094738E-01
  8.2317612836374221E-01  8.2259090287950976E-01  8.2199997798667657E-01
  8.2140341048363719E-01  8.2080125678040550E-01  8.2019357290027650E-01
  8.1958041448150509E-01
===== TPHI 1 ===== #tphi(r), for tphi(r)/r*Ylm)
 1  : radial mesh index
  0.0000000000000000E+00  4.0922286383091311E-03  8.1844159123599866E-03
  1.2276520449336340E-02  1.6368500859308011E-02  2.0460315726678679E-02
  2.4551923601639561E-02  2.8643282991630801E-02  3.2734352352812399E-02
  3.6825090081546948E-02  4.0915454505895697E-02  4.5005403877130111E-02
  4.9094896361260847E-02  5.3183890030585927E-02  5.7272342855260200E-02
  6.1360212694887881E-02  6.5447457290140176E-02  6.9534034254399774E-02
  7.3619901065434326E-02  7.7705015057100660E-02  8.1789333411081494E-02
  8.5872813148657107E-02  8.9955411122513027E-02  9.4037084008586458E-02
  9.8117788297952757E-02  1.0219748028875419E-01  1.0627611607817219E-01
  1.1035365155444669E-01  1.1443004238894160E-01  1.1850524402826140E-01
  1.2257921168641810E-01  1.2665190033705240E-01  1.3072326470570911E-01
  1.3479325926217051E-01  1.3886183821284781E-01  1.4292895549323409E-01
  1.4699456476041850E-01  1.5105861938566631E-01  1.5512107244706361E-01
  1.5918187672223119E-01  1.6324098468110720E-01  1.6729834847880151E-01
  1.7135391994852400E-01  1.7540765059458671E-01  1.7945949158548380E-01
  1.8350939374704961E-01  1.8755730755569691E-01  1.9160318313173741E-01
  1.9564697023278610E-01  1.9968861824725051E-01  2.0372807618790720E-01
  2.0776529268556820E-01  2.1180021598283649E-01  2.1583279392795421E-01
  2.1986297396874530E-01  2.2389070314665291E-01  2.2791592809087410E-01
  2.3193859501259359E-01  2.3595864969931790E-01  2.3997603750931140E-01
  2.4399070336613540E-01  2.4800259175329359E-01  2.5201164670898318E-01
  2.5601781182095529E-01  2.6002103022148371E-01  2.6402124458244680E-01
  2.6801839711052128E-01  2.7201242954249061E-01  2.7600328314066902E-01
  2.7999089868844362E-01  2.8397521648593471E-01  2.8795617634577653E-01
  2.9193371758901993E-01  2.9590777904115773E-01  2.9987829902827529E-01
  3.0384521537332670E-01  3.0780846539253798E-01  3.1176798589193910E-01
  3.1572371316402670E-01  3.1967558298455701E-01  3.2362353060947280E-01
  3.2756749077196251E-01  3.3150739767965642E-01  3.3544318501195808E-01
  3.3937478591751430E-01  3.4330213301182327E-01  3.4722515837498369E-01
  3.5114379354958453E-01  3.5505796953873819E-01  3.5896761680425671E-01
  3.6287266526497253E-01  3.6677304429520657E-01  3.7066868272338188E-01
  3.7455950883078643E-01  3.7844545035048438E-01  3.8232643446637832E-01
  3.8620238781242250E-01  3.9007323647198783E-01  3.9393890597738168E-01
  3.9779932130951978E-01  4.0165440689775522E-01  4.0550408661986242E-01
  4.0934828380217869E-01  4.1318692121990330E-01  4.1701992109755548E-01
  4.2084720510959273E-01  4.2466869438118782E-01  4.2848430948916882E-01
  4.3229397046312029E-01  4.3609759678664728E-01  4.3989510739880239E-01
  4.4368642069567821E-01  4.4747145453216342E-01  4.5125012622386501E-01
  4.5502235254919682E-01  4.5878804975163429E-01  4.6254713354213661E-01
  4.6629951910173811E-01  4.7004512108430629E-01  4.7378385361946990E-01
  4.7751563031571681E-01  4.8124036426366029E-01  4.8495796803947810E-01
  4.8866835370852008E-01  4.9237143282908857E-01  4.9606711645639001E-01
  4.9975531514665689E-01  5.0343593896144578E-01  5.0710889747210330E-01
  5.1077409976440835E-01  5.1443145444338512E-01  5.1808086963829159E-01
  5.2172225300777952E-01  5.2535551174522854E-01  5.2898055258425436E-01
  5.3259728180439125E-01  5.3620560523694616E-01  5.3980542827103040E-01
  5.4339665585976105E-01  5.4697919252664073E-01  5.5055294237210695E-01
  5.5411780908025843E-01  5.5767369592575389E-01  5.6122050578088511E-01
  5.6475814112282130E-01  5.6828650404102998E-01  5.7180549624486865E-01
  5.7531501907134874E-01  5.7881497349307498E-01  5.8230526012635386E-01
  5.8578577923947495E-01  5.8925643076116452E-01  5.9271711428920915E-01
  5.9616772909925075E-01  5.9960817415375078E-01  6.0303834811112500E-01
  6.0645814933504705E-01  6.0986747590392043E-01  6.1326622562051891E-01
  6.1665429602179334E-01  6.2003158438884587E-01  6.2339798775707100E-01
  6.2675340292645920E-01  6.3009772647206763E-01  6.3343085475465344E-01
  6.3675268393147000E-01  6.4006310996722515E-01  6.4336202864520053E-01
  6.4664933557853055E-01  6.4992492622164189E-01  6.5318869588185002E-01
  6.5644053973111249E-01  6.5968035281794013E-01  6.6290803007946053E-01
  6.6612346635363773E-01  6.6932655639164329E-01  6.7251719487037875E-01
  6.7569527640514915E-01  6.7886069556248330E-01  6.8201334687310422E-01
  6.8515312484504420E-01  6.8827992397690385E-01  6.9139363877125692E-01
  6.9449416374819339E-01  6.9758139345900705E-01  7.0065522250001677E-01
  7.0371554552653148E-01  7.0676225726694297E-01  7.0979525253695819E-01
  7.1281442625396207E-01  7.1581967345150999E-01  7.1881088929394865E-01
  7.2178796909116505E-01  7.2475080831345906E-01  7.2769930260653981E-01
  7.3063334780664135E-01  7.3355283995576059E-01  7.3645767531700745E-01
  7.3934775039007505E-01  7.4222296192681803E-01  7.4508320694694552E-01
  7.4792838275381857E-01  7.5075838695035724E-01  7.5357311745504896E-01
  7.5637247251805972E-01  7.5915635073744492E-01  7.6192465107545437E-01
  7.6467727287493537E-01  7.6741411587582420E-01  7.7013508023172861E-01
  7.7284006652659709E-01  7.7552897579147118E-01  7.7820170952131962E-01
  7.8085816969195088E-01  7.8349825877700274E-01  7.8612187976500281E-01
  7.8872893617650208E-01  7.9131933208127203E-01  7.9389297211557042E-01
  7.9644976149946389E-01  7.9898960605421365E-01  8.0151241221971248E-01
  8.0401808707197664E-01  8.0650653834068320E-01  8.0897767442675916E-01
  8.1143140442000550E-01  8.1386763811676766E-01  8.1628628603763476E-01
  8.1868725944517851E-01  8.2107047036171410E-01  8.2343583158709255E-01
  8.2578325671650965E-01  8.2811266015833807E-01  8.3042395715196982E-01
  8.3271706378567234E-01  8.3499189701445109E-01  8.3724837467791458E-01
  8.3948641551814107E-01  8.4170593919753822E-01  8.4390686631669576E-01
  8.4608911843222823E-01  8.4825261807459551E-01  8.5039728876590892E-01
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  8.6487656527877843E-01  8.6686797600754384E-01  8.6883991703058916E-01
  8.7079232275820295E-01  8.7272512878559183E-01  8.7463827191010168E-01
  8.7653169014835874E-01  8.7840532275332883E-01  8.8025911023128667E-01
  8.8209299435869493E-01  8.8390691819898237E-01  8.8570082611922096E-01
  8.8747466380669415E-01  8.8922837828535228E-01  8.9096191793214830E-01
  8.9267523249325120E-01  8.9436827310012945E-01  8.9604099228550138E-01
  8.9769334399914325E-01  8.9932528362355380E-01  9.0093676798946765E-01
  9.0252775539121333E-01  9.0409820560190535E-01  9.0564807988847373E-01
  9.0717734102651504E-01  9.0868595331496871E-01  9.1017388259060217E-01
  9.1164109624231215E-01  9.1308756322522133E-01  9.1451325407457806E-01
  9.1591814091944168E-01  9.1730219749615460E-01  9.1866539916159407E-01
  9.2000772290619159E-01  9.2132914736672367E-01  9.2262965283885556E-01
  9.2390922128944231E-01  9.2516783636857414E-01  9.2640548342136209E-01
  9.2762214949945498E-01  9.2881782337228547E-01  9.2999249553803254E-01
  9.3114615823429880E-01  9.3227880544849295E-01  9.3339043292791002E-01
  9.3448103818950545E-01  9.3555062052935190E-01  9.3659918103177542E-01
  9.3762672257815916E-01  9.3863324985541496E-01  9.3961876936410571E-01
  9.4058328942621905E-01  9.4152682019258183E-01  9.4244937364990722E-01
  9.4335096362746840E-01  9.4423160580338872E-01  9.4509131771054733E-01
  9.4593011874207955E-01  9.4674803015648112E-01  9.4754507508229302E-01
  9.4832127852236725E-01  9.4907666735770613E-01  9.4981127035086010E-01
  9.5052511814888518E-01  9.5121824328584237E-01  9.5189068018484024E-01
  9.5254246515960228E-01  9.5317363641556085E-01  9.5378423405046087E-01
  9.5437430005446910E-01  9.5494387830977945E-01  9.5549301458970526E-01
  9.5602175655725152E-01  9.5653015376315254E-01  9.5701825764337689E-01
  9.5748612151607870E-01  9.5793380057799316E-01  9.5836135190026794E-01
  9.5876883442371585E-01  9.5915630895348691E-01  9.5952383815314024E-01
  9.5987148653812115E-01  9.6019932046861645E-01  9.6050740814179525E-01
  9.6079581958341154E-01  9.6106462663877090E-01  9.6131390296304142E-01
  9.6154372401090649E-01  9.6175416702554595E-01  9.6194531102693548E-01
  9.6211723679945726E-01  9.6227002687880825E-01  9.6240376553819762E-01
  9.6251853877382398E-01  9.6261443428961946E-01  9.6269154148125435E-01
  9.6274995141938791E-01  9.6278975683215495E-01  9.6281105208688389E-01
  9.6281393317102515E-01  9.6279849767228942E-01  9.6276484475797774E-01
  9.6271307515349602E-01  9.6264329112004299E-01  9.6255559643145860E-01
  9.6245009635022438E-01  9.6232689760260293E-01  9.6218610835290386E-01
  9.6202783817686943E-01  9.6185219803416466E-01  9.6165930023996016E-01
  9.6144925843559947E-01  9.6122218755833655E-01  9.6097820381013199E-01
  9.6071742462549781E-01  9.6043996863837611E-01  9.6014595564804417E-01
  9.5983550658402972E-01  9.5950874347002235E-01  9.5916578938678165E-01
  9.5880676843401103E-01  9.5843180569119857E-01  9.5804102717741013E-01
  9.5763455981001611E-01  9.5721253136235063E-01  9.5677507042027510E-01
  9.5632230633764959E-01  9.5585436919068645E-01  9.5537138973118341E-01
  9.5487349933861343E-01  9.5436082997106686E-01  9.5383351411502793E-01
  9.5329168473397419E-01  9.5273547521578406E-01  9.5216501931894182E-01
  9.5158045111752332E-01  9.5098190494495305E-01  9.5036951533651426E-01
  9.4974341697060172E-01  9.4910374460870250E-01  9.4845063303409349E-01
  9.4778421698923210E-01  9.4710463111184251E-01  9.4641200986966723E-01
  9.4570648749387975E-01  9.4498819791114075E-01  9.4425727467428366E-01
  9.4351385089161455E-01  9.4275805915481525E-01  9.4199003146542970E-01
  9.4120989915992415E-01  9.4041779283330107E-01  9.3961384226125932E-01
  9.3879817632087803E-01  9.3797092299378482E-01  9.3713220936937314E-01
  9.3628216164806044E-01
===== TPHI 2 ===== #tphi(r), for tphi(r)/r*Ylm)
 1  : radial mesh index
  0.0000000000000000E+00  2.4898284197201489E-05  9.9589679651079609E-05
  2.2406381554920541E-04  3.9830340920659799E-04  6.2228426906897573E-04
  8.9597529891660786E-04  1.2193385032680691E-03  1.5923289939829949E-03
  2.0148949980627398E-03  2.4869778666476430E-03  3.0085120852093982E-03
  3.5794252849368400E-03  4.1996382553132370E-03  4.8690649578830066E-03
  5.5876125412055713E-03  6.3551813569938187E-03  7.1716649774345460E-03
  8.0369502136879208E-03  8.9509171355629542E-03  9.9134390923656546E-03
  1.0924382734916350E-02  1.1983608038732619E-02  1.3090968328373869E-02
  1.4246310302943439E-02  1.5449474062744150E-02  1.6700293137082680E-02
  1.7998594513218169E-02  1.9344198666450228E-02  2.0736919591341281E-02
  2.2176564834068019E-02  2.3662935525896642E-02  2.5195826417775999E-02
  2.6775025916043249E-02  2.8400316119235561E-02  3.0071472856002139E-02
  3.1788265724109838E-02  3.3550458130536011E-02  3.5357807332641697E-02
  3.7210064480418491E-02  3.9106974659801522E-02  4.1048276937041731E-02
  4.3033704404129548E-02  4.5062984225262670E-02  4.7135837684349577E-02
  4.9251980233541423E-02  5.1411121542783392E-02  5.3612965550377790E-02
  5.5857210514549560E-02  5.8143549066006252E-02  6.0471668261482821E-02
  6.2841249638262653E-02  6.5251969269665269E-02  6.7703497821491251E-02
  7.0195500609414971E-02  7.2727637657315089E-02  7.5299563756532961E-02
  7.7910928526048806E-02  8.0561376473565288E-02  8.3250547057488217E-02
  8.5978074749793285E-02  8.8743589099768663E-02  9.1546714798621906E-02
  9.4387071744940404E-02  9.7264275110993836E-02  1.0017793540986770E-01
  1.0312765856341520E-01  1.0611304597101720E-01  1.0913369457913710E-01
  1.1218919695165920E-01  1.1527914134099790E-01  1.1840311175996610E-01
  1.2156068805438940E-01  1.2475144597645370E-01  1.2797495725877370E-01
  1.3123078968916940E-01  1.3451850718613631E-01  1.3783766987499799E-01
  1.4118783416472591E-01  1.4456855282541389E-01  1.4797937506639339E-01
  1.5141984661497560E-01  1.5488950979580651E-01  1.5838790361082100E-01
  1.6191456381978189E-01  1.6546902302138869E-01  1.6905081073494310E-01
  1.7265945348255499E-01  1.7629447487187619E-01  1.7995539567934471E-01
  1.8364173393392730E-01  1.8735300500134219E-01  1.9108872166875029E-01
  1.9484839422989600E-01  1.9863153057068511E-01  2.0243763625518260E-01
  2.0626621461201541E-01  2.1011676682116440E-01  2.1398879200112880E-01
  2.1788178729644911E-01  2.2179524796557051E-01  2.2572866746903131E-01
  2.2968153755796039E-01  2.3365334836286811E-01  2.3764358848271189E-01
  2.4165174507422221E-01  2.4567730394147241E-01  2.4971974962567289E-01
  2.5377856549517741E-01  2.5785323383568037E-01  2.6194323594059032E-01
  2.6604805220156341E-01  2.7016716219917708E-01  2.7430004479373032E-01
  2.7844617821614898E-01  2.8260504015898419E-01  2.8677610786748131E-01
  2.9095885823070572E-01  2.9515276787270628E-01  2.9935731324369902E-01
  3.0357197071125458E-01  3.0779621665147028E-01  3.1202952754011060E-01
  3.1627138004369693E-01  3.2052125111053031E-01  3.2477861806162789E-01
  3.2904295868155720E-01  3.3331375130914742E-01  3.3759047492806371E-01
  3.4187260925722240E-01  3.4615963484103268E-01  3.5045103313944498E-01
  3.5474628661778729E-01  3.5904487883637448E-01  3.6334629453986861E-01
  3.6765001974637540E-01  3.7195554183625712E-01  3.7626234964064409E-01
  3.8056993352962781E-01  3.8487778550011509E-01  3.8918539926332818E-01
  3.9349227033193113E-01  3.9779789610676403E-01  4.0210177596316732E-01
  4.0640341133688063E-01  4.1070230580949307E-01  4.1499796519343141E-01
  4.1928989761646662E-01  4.2357761360572010E-01  4.2786062617115300E-01
  4.3213845088851938E-01  4.3641060598176690E-01  4.4067661240486600E-01
  4.4493599392304961E-01  4.4918827719344701E-01  4.5343299184509311E-01
  4.5766967055829533E-01  4.6189784914334131E-01  4.6611706661853031E-01
  4.7032686528750722E-01  4.7452679081588850E-01  4.7871639230715618E-01
  4.8289522237780569E-01  4.8706283723173049E-01  4.9121879673382568E-01
  4.9536266448279398E-01  4.9949400788313569E-01  5.0361239821630899E-01
  5.0771741071103937E-01  5.1180862461276666E-01  5.1588562325220799E-01
  5.1994799411302406E-01  5.2399532889857015E-01  5.2802722359771770E-01
  5.3204327854972655E-01  5.3604309850815746E-01  5.4002629270380342E-01
  5.4399247490662717E-01  5.4794126348668915E-01  5.5187228147404899E-01
  5.5578515661762673E-01  5.5967952144300692E-01  5.6355501330917146E-01
  5.6741127446414796E-01  5.7124795209955370E-01  5.7506469840402730E-01
  5.7886117061552822E-01  5.8263703107249232E-01  5.8639194726382848E-01
  5.9012559187774405E-01  5.9383764284938234E-01  5.9752778340726054E-01
  6.0119570211849560E-01  6.0484109293280119E-01  6.0846365522524770E-01
  6.1206309383776691E-01  6.1563911911939428E-01  6.1919144696523187E-01
  6.2271979885412232E-01  6.2622390188502031E-01  6.2970348881205118E-01
  6.3315829807824409E-01  6.3658807384792815E-01  6.3999256603778243E-01
  6.4337153034652428E-01  6.4672472828323369E-01  6.5005192719429195E-01
  6.5335290028893445E-01  6.5662742666340435E-01  6.5987529132369271E-01
  6.6309628520686614E-01  6.6629020520096027E-01  6.6945685416344114E-01
  6.7259604093821945E-01  6.7570758037121170E-01  6.7879129332443977E-01
  6.8184700668866105E-01  6.8487455339452152E-01  6.8787377242222725E-01
  6.9084450880972170E-01  6.9378661365936845E-01  6.9669994414312975E-01
  6.9958436350623643E-01  7.0243974106934115E-01  7.0526595222915378E-01
  7.0806287845755023E-01  7.1083040729915259E-01  7.1356843236737455E-01
  7.1627685333893043E-01  7.1895557594680115E-01  7.2160451197165731E-01
  7.2422357923173408E-01  7.2681270157115729E-01  7.2937180884671560E-01
  7.3190083691308139E-01  7.3439972760647598E-01  7.3686842872677838E-01
  7.3930689401807792E-01  7.4171508314767065E-01  7.4409296168349925E-01
  7.4644050107003668E-01  7.4875767860261533E-01  7.5104447740020375E-01
  7.5330088637663029E-01  7.5552690021026003E-01  7.5772251931212276E-01
  7.5988774979250095E-01  7.6202260342597417E-01  7.6412709761493225E-01
  7.6620125535155403E-01  7.6824510517826350E-01  7.7025868114666141E-01
  7.7224202277494658E-01  7.7419517500382451E-01  7.7611818815091971E-01
  7.7801111786368793E-01  7.7987402507084835E-01  7.8170697593233329E-01
  7.8351004178777128E-01  7.8528329910350858E-01  7.8702682941818414E-01
  7.8874071928685985E-01  7.9042506022372816E-01  7.9207994864339681E-01
  7.9370548580077349E-01  7.9530177772955379E-01  7.9686893517933022E-01
  7.9840707355133855E-01  7.9991631283284725E-01  8.0139677753021166E-01
  8.0284859660060770E-01  8.0427190338245824E-01  8.0566683552456819E-01
  8.0703353491398966E-01  8.0837214760263165E-01  8.0968282373262923E-01
  8.1096571746050083E-01  8.1222098688010147E-01  8.1344879394440117E-01
  8.1464930438610250E-01  8.1582268763712451E-01  8.1696911674696859E-01
  8.1808876829999644E-01  8.1918182233163461E-01  8.2024846224353798E-01
  8.2128887471772960E-01  8.2230324962974743E-01  8.2329177996082015E-01
  8.2425466170910078E-01  8.2519209379998593E-01  8.2610427799554231E-01
  8.2699141880308025E-01  8.2785372338289542E-01  8.2869140145520548E-01
  8.2950466520632582E-01  8.3029372919410149E-01  8.3105881025263673E-01
  8.3180012739634845E-01  8.3251790172338702E-01  8.3321235631844281E-01
  8.3388371615499379E-01  8.3453220799701122E-01  8.3515806030017270E-01
  8.3576150311261388E-01  8.3634276797526130E-01  8.3690208782177855E-01
  8.3743969687817510E-01  8.3795583056210821E-01  8.3845072538192900E-01
  8.3892461883550717E-01  8.3937774930887810E-01  8.3981035597476728E-01
  8.4022267869101630E-01  8.4061495789897711E-01  8.4098743452190605E-01
  8.4134034986341155E-01  8.4167394550600250E-01  8.4198846320978515E-01
  8.4228414481136005E-01  8.4256123212296796E-01  8.4281996683193650E-01
  8.4306059040048209E-01  8.4328334396591775E-01  8.4348846824132295E-01
  8.4367620341672755E-01  8.4384678906087474E-01  8.4400046402360462E-01
  8.4413746633893294E-01  8.4425803312887293E-01  8.4436240050806244E-01
  8.4445080348926205E-01  8.4452347588977739E-01  8.4458065023887774E-01
  8.4462255768626271E-01  8.4464942791166098E-01  8.4466148903560168E-01
  8.4465896753144531E-01  8.4464208813873343E-01  8.4461107377792854E-01
  8.4456614546660702E-01  8.4450752223718617E-01  8.4443542105625480E-01
  8.4435005674556651E-01  8.4425164190479263E-01  8.4414038683609260E-01
  8.4401649947057911E-01  8.4388018529676745E-01  8.4373164729107120E-01
  8.4357108585043172E-01  8.4339869872716544E-01  8.4321468096610153E-01
  8.4301922484409852E-01  8.4281251981201866E-01  8.4259475243925341E-01
  8.4236610636087639E-01  8.4212676222751381E-01  8.4187689765802509E-01
  8.4161668719507676E-01  8.4134630226370499E-01  8.4106591113295281E-01
  8.4077567888068216E-01  8.4047576736164797E-01  8.4016633517893635E-01
  8.3984753765884990E-01  8.3951952682936304E-01  8.3918245140221404E-01
  8.3883645675875962E-01  8.3848168493968589E-01  8.3811827463866562E-01
  8.3774636120008450E-01  8.3736607662093687E-01  8.3697754955698056E-01
  8.3658090533328278E-01  8.3617626595925176E-01  8.3576375014826532E-01
  8.3534347334200454E-01  8.3491554773962573E-01  8.3448008233185378E-01
  8.3403718294013196E-01  8.3358695226094459E-01  8.3312948991542757E-01
  8.3266489250437536E-01  8.3219325366878405E-01  8.3171466415604400E-01
  8.3122921189189913E-01  8.3073698205831115E-01  8.3023805717733690E-01
  8.2973251720116825E-01  8.2922043960844738E-01  8.2870189950699125E-01
  8.2817696974306454E-01  8.2764572101731593E-01  8.2710822200754708E-01
  8.2656453949839948E-01  8.2601473851815588E-01  8.2545888248274135E-01
  8.2489703334710074E-01  8.2432925176407845E-01  8.2375559725094805E-01
  8.2317612836374288E-01  8.2259090287950976E-01  8.2199997798667657E-01
  8.2140341048363719E-01  8.2080125678040550E-01  8.2019357290027650E-01
  8.1958041448150509E-01
===== TPROJECTOR 1 ===== #p(r), for p(r)/r*Ylm) )
 2  : radial mesh index
  0.0000000000000000E+00  3.0304335118212861E-02  6.0607723979976422E-02
  9.0909218945827736E-02  1.2120786961127580E-01  1.5150272142678459E-01
  1.8179281432075289E-01  2.1207718132648590E-01  2.4235484721415521E-01
  2.7262482712873981E-01  3.0288612523494002E-01  3.3313773337005081E-01
  3.6337862970578139E-01  3.9360777742000219E-01  4.2382412337939518E-01
  4.5402659683398527E-01  4.8421410812451560E-01  5.1438554740363385E-01
  5.4453978337184972E-01  5.7467566202920894E-01  6.0479200544363498E-01
  6.3488761053687781E-01  6.6496124788899724E-01  6.9501166056230801E-01
  7.2503756294570509E-01  7.5503763962027015E-01  7.8501054424706529E-01
  8.1495489847800195E-01  8.4486929089066076E-01  8.7475227594793814E-01
  9.0460237298337576E-01  9.3441806521302340E-01  9.6419779877466705E-01
  9.9393998179525522E-01  1.0236429834873291E+00  1.0533051332752590E+00
  1.0829247199520819E+00  1.1124999908676889E+00  1.1420291511491540E+00
  1.1715103629539310E+00  1.2009417447566380E+00  1.2303213706701639E+00
  1.2596472698017871E+00  1.2889174256449829E+00  1.3181297755075840E+00
  1.3472822099769579E+00  1.3763725724227991E+00  1.4053986585381850E+00
  1.4343582159194590E+00  1.4632489436855229E+00  1.4920684921370990E+00
  1.5208144624564901E+00  1.5494844064483451E+00  1.5780758263219341E+00
  1.6065861745153931E+00  1.6350128535623940E+00  1.6633532160016591E+00
  1.6916045643297370E+00  1.7197641509973991E+00  1.7478291784500439E+00
  1.7757967992124020E+00  1.8036641160178910E+00  1.8314281819828759E+00
  1.8590860008261061E+00  1.8866345271335530E+00  1.9140706666688641E+00
  1.9413912767296120E+00  1.9685931665494809E+00  1.9956730977465260E+00
  2.0226277848176109E+00  2.0494538956790782E+00  2.0761480522537039E+00
  2.1027068311039612E+00  2.1291267641115441E+00  2.1554043392031579E+00
  2.1815360011224620E+00  2.2075181522480749E+00  2.2333471534575211E+00
  2.2590193250369408E+00  2.2845309476363842E+00  2.3098782632704520E+00
  2.3350574763640450E+00  2.3600647548429272E+00  2.3848962312687898E+00
  2.4095480040184811E+00  2.4340161385069949E+00  2.4582966684538601E+00
  2.4823855971924211E+00  2.5062788990216260E+00  2.5299725205997312E+00
  2.5534623823794580E+00  2.5767443800840009E+00  2.5998143862232981E+00
  2.6226682516499511E+00  2.6453018071541101E+00  2.6677108650966659E+00
  2.6898912210800212E+00  2.7118386556556571E+00  2.7335489360677778E+00
  2.7550178180321701E+00  2.7762410475494659E+00  2.7972143627519261E+00
  2.8179334957828530E+00  2.8383941747077110E+00  2.8585921254559770E+00
  2.8785230737927670E+00  2.8981827473192050E+00  2.9175668775004948E+00
  2.9366712017206602E+00  2.9554914653628068E+00  2.9740234239138510E+00
  2.9922628450925171E+00  3.0102055109994770E+00  3.0278472202884159E+00
  3.0451837903568189E+00  3.0622110595552350E+00  3.0789248894137722E+00
  3.0953211668845251E+00  3.1113958065986460E+00  3.1271447531367280E+00
  3.1425639833111729E+00  3.1576495084591629E+00  3.1723973767448910E+00
  3.1868036754696152E+00  3.2008645333881729E+00  3.2145761230304961E+00
  3.2279346630266978E+00  3.2409364204343012E+00  3.2535777130661070E+00
  3.2658549118172568E+00  3.2777644429899988E+00  3.2893027906146641E+00
  3.3004664987653278E+00  3.3112521738686862E+00  3.3216564870046050E+00
  3.3316761761968192E+00  3.3413080486922748E+00  3.3505489832275668E+00
  3.3593959322809588E+00  3.3678459243084529E+00  3.3758960659623432E+00
  3.3835435442907928E+00  3.3907856289168512E+00  3.3976196741953970E+00
  3.4040431213465072E+00  3.4100535005637411E+00  3.4156484330957988E+00
  3.4208256333001019E+00  3.4255829106667730E+00  3.4299181718115670E+00
  3.4338294224362440E+00  3.4373147692549870E+00  3.4403724218853680E+00
  3.4430006947024849E+00  3.4451980086548102E+00  3.4469628930404079E+00
  3.4482939872421099E+00  3.4491900424203061E+00  3.4496499231620059E+00
  3.4496726090848751E+00  3.4492571963949290E+00  3.4484028993966209E+00
  3.4471090519540959E+00  3.4453751089023630E+00  3.4432006474071879E+00
  3.4405853682725911E+00  3.4375290971947128E+00  3.4340317859610399E+00
  3.4300935135938202E+00  3.4257144874366641E+00  3.4208950441832982E+00
  3.4156356508474630E+00  3.4099369056730291E+00  3.4037995389833480E+00
  3.3972244139690311E+00  3.3902125274132060E+00  3.3827650103534941E+00
  3.3748831286798988E+00  3.3665682836678350E+00  3.3578220124456060E+00
  3.3486459883956678E+00  3.3390420214889871E+00  3.3290120585519252E+00
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===== CORE_DENSITY =====
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===== TCORE_DENSITY =====
 3  : radial mesh index
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===== Dij0 =====
  8.4705967890085032E-01
  0.0000000000000000E+00  2.2114567704503985E-01
  0.0000000000000000E+00  0.0000000000000000E+00  2.2114567704503985E-01
  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  
2.2114567704503985E-01
===== Rhoij0 =====
  2.0000000000000000E+00
  0.0000000000000000E+00  1.3333333333333333E+00
  0.0000000000000000E+00  0.0000000000000000E+00  1.3333333333333333E+00
  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  
1.3333333333333333E+00
===== VHntZC (Vloc(r)) =====
 4  1  : radial mesh index, Vloc format (0=Vbare, 1=VH(tnzc))
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O2.in
O2.out
t1xi
t1xo
t1x
./O_GGA_abinit