The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

I tried to run this MD simulation and I got this cryptic error message:

  rwwf : BUG -
   Reading option of rwwf. One should have npw=npw1
   However, npw=19692, and npw1=    1.
   Action : contact ABINIT group.

Does this ensue because I allowed the PAW spheres to overlap or is it
something else ?

any help is of course welcome. The files are attached.

On a different subject is the new version coming out anytime soon ?

--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--


--
Nuno A. G. Bandeira, AMRSC
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group,
Faculty of Science
University of Lisbon - C8 building, Campo Grande,
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html
Doctoral student @ IST,Lisbon
--
  ABINIT 
  
  Give name for formatted input file: 
Osbipy.in
  Give name for formatted output file:
Osbipy.out
  Give root name for generic input files:
Osbipy_
  Give root name for generic output files:
Osbipy__
  Give root name for generic temporary files:
Osbipy___

 Version 4.6.3  of ABINIT 
 (sequential version, prepared for a P6/DOS/Windows computer) 

 Copyright (C) 1998-2005 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/Infos/copyright 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/Infos/contributors.
 Please read ~ABINIT/Infos/acknowledgments.html for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

 Starting date : Mon 26 Sep 2005.
  
- input  file    -> Osbipy.in
- output file    -> Osbipy.out
- root for input  files -> Osbipy_
- root for output files -> Osbipy__

 instrng :    89 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ./Psps_for_tests/Os_ps.abinit.paw
  read the values zionpsp=  8.0 , pspcod=   7 , lmax=   2

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   2 , psp file is ./Psps_for_tests/N_ps.abinit.paw
  read the values zionpsp=  5.0 , pspcod=   7 , lmax=   1

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   3 , psp file is ./Psps_for_tests/C_ps.abinit.paw
  read the values zionpsp=  4.0 , pspcod=   7 , lmax=   1

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   4 , psp file is ./Psps_for_tests/H_ps.abinit.paw
  read the values zionpsp=  1.0 , pspcod=   7 , lmax=   0

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   5 , psp file is ./Psps_for_tests/O_ps.abinit.paw
  read the values zionpsp=  6.0 , pspcod=   7 , lmax=   1

 iofn2 : deduce mpsang  =   3, n1xccc  =   1.

 invars1m : enter jdtset=     0
 ingeo : takes atomic coordinates from input array xangst

 symanal : COMMENT -
  The Bravais lattice determined only from the primitive
  vectors, bravais(1)=  4, 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: 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.

 Symmetries : space group P1 (#  1); Bravais aP (primitive triclinic)
 invars2: take the default value of fband=  1.25000000E-01
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 2
 chkneu : initialized the occupation numbers for occopt=    1
    spin-unpolarized case :
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00  2.00
  2.00  2.00  0.00  0.00  0.00  0.00  0.00  0.00  0.00
 For input ecut=  2.000000E+01 best grid ngfft=      48     120     120
       max ecut=  2.163950E+01
 getng: value of mgfft=     120 and nfft=      691200
 getng: values of ngfft(4),ngfft(5),ngfft(6)      49     121     120
 invars2m apres getng
 getmpw: optimal value of mpw=   19692
 For input ecut=  4.000000E+01 best grid ngfft=      72     162     162
       max ecut=  4.029578E+01
 getng: value of mgfft=     162 and nfft=     1889568
 getng: values of ngfft(4),ngfft(5),ngfft(6)      73     163     162

 iofn2 : deduce lmnmax  =  18, lnmax  =   6,
                lmnmaxso=  18, lnmaxso=   6.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         7    iscf =        14     ixc =        
11
  lmnmax =        18   lnmax =         6   mband =        93  mffmem =        
 0
P  mgfft =       120   mkmem =         0 mpssoang=         3     mpw =     
19692
  mqgrid =      1201   natom =        50    nfft =    691200    nkpt =        
 1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =        
 1
    nsym =         1  n1xccc =         1  ntypat =         5  occopt =        
 1
================================================================================
P This job should need less than                     138.490 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :     27.946 Mbytes ; DEN or POT disk file :      5.275 Mbytes.
  mkmem==0 => use of 2 WF temporary disk files
  mkmem==0 => use of 2 WF temporary disk files
================================================================================

 Biggest array : cg(disk), with     27.9463 MBytes.
 memana : allocated an array of     27.946 Mbytes, for testing purposes.
 memana : allocated     138.490 Mbytes, for testing purposes.
 The job will continue.
 -outvars: echo values of preprocessed input variables --------
     acell    1.1460999975E+01  2.8345891875E+01  2.8345891875E+01 Bohr
       amu    1.90200000E+02  1.40067400E+01  1.20110000E+01
              1.00794000E+00  1.59994000E+01
     dtion    2.00000000E+02
      ecut    2.00000000E+01 Hartree
    enunit         1
    ionmov         7
    istwfk      2
       ixc        11
    mffmem         0
P    mkmem         0
     natom        50
     nband        93
     ngfft        48     120     120
   ngfftdg        72     162     162
      nkpt         1
     nstep       200
      nsym         1
    ntypat         5
       occ    2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  2.000000  2.000000  2.000000  2.000000
              2.000000  2.000000  0.000000  0.000000  0.000000  0.000000
              0.000000  0.000000  0.000000
 pawecutdg    4.00000000E+01 Hartree
   pawovlp         1
    prtden         1
    prtgeo         1
   spgroup         1
    toldfe    1.00000000E-05 Hartree
     typat    1  4  3  3  3  3  3  2  4  4  4  4  3  3  3  3  4  4  3  5
              3  5  2  4  3  1  4  3  3  3  3  3  2  4  4  4  4  3  3  3
              3  4  4  3  5  3  5  2  4  3
    useylm         1
    xangst   -1.5216072600E+00 -9.8203730000E-02 -7.1619000000E-04
             -1.5178645900E+00 -5.1480760400E+00 -1.1052273300E+00
             -1.5187812200E+00 -4.1603751100E+00 -1.5745150800E+00
             -1.5207959700E+00 -1.6269019700E+00 -2.7012145200E+00
             -1.5200361700E+00 -3.0018927800E+00 -7.5679973000E-01
             -1.5186775800E+00 -4.0436762600E+00 -2.9696581200E+00
             -1.5198282200E+00 -2.7417150700E+00 -3.5389998100E+00
             -1.5208362700E+00 -1.7222838700E+00 -1.3245984900E+00
             -1.5176949600E+00 -4.9345192900E+00 -3.6050323900E+00
             -1.5198482700E+00 -2.5944601000E+00 -4.6225598200E+00
             -1.5214605100E+00 -6.1426122000E-01 -3.1076353200E+00
             -1.5197383900E+00 -5.1700324900E+00  9.9928608000E-01
             -1.5203404800E+00 -4.1921597200E+00  1.4887662800E+00
             -1.5206164600E+00 -3.0170272500E+00  6.9505141000E-01
             -1.5209112800E+00 -4.1043141700E+00  2.8860384300E+00
             -1.5218373100E+00 -2.8143670700E+00  3.4820287200E+00
             -1.5206985900E+00 -5.0080585400E+00  3.5029183300E+00
             -1.5223285100E+00 -2.6893865800E+00  4.5683968400E+00
             -1.5224704600E+00  1.1858483800E+00  1.3578221000E+00
             -1.5231213900E+00  1.9725091500E+00  2.2765703000E+00
             -1.5217977000E+00  1.2157696800E+00 -1.3304030900E+00
             -1.5220612100E+00  2.0235230400E+00 -2.2306269900E+00
             -1.5215896900E+00 -1.7494851100E+00  1.2890317000E+00
             -1.5230217000E+00 -6.7873261000E-01  3.0951041000E+00
             -1.5221939200E+00 -1.6825765400E+00  2.6673888600E+00
              1.5105954200E+00  9.8263990000E-02  1.3183600000E-03
              1.5143826900E+00  5.1484696500E+00  1.1042550100E+00
              1.5130034900E+00  4.1609164400E+00  1.5738482200E+00
              1.5097656600E+00  1.6277972400E+00  2.7013386900E+00
              1.5119963300E+00  3.0021818100E+00  7.5649332000E-01
              1.5122861900E+00  4.0446550500E+00  2.9690303800E+00
              1.5104740400E+00  2.7428730900E+00  3.5387776500E+00
              1.5106346300E+00  1.7227475200E+00  1.3246855000E+00
              1.5130866600E+00  4.9356947500E+00  3.6041303000E+00
              1.5096623500E+00  2.5959497400E+00  4.6223838200E+00
              1.5084243600E+00  6.1528300000E-01  3.1080808900E+00
              1.5140230000E+00  5.1697707700E+00 -1.0002549600E+00
              1.5132450400E+00  4.1917520500E+00 -1.4894378800E+00
              1.5122192700E+00  3.0168685400E+00 -6.9536075000E-01
              1.5132135200E+00  4.1034769400E+00 -2.8866769100E+00
              1.5120245000E+00  2.8133484300E+00 -3.4822687800E+00
              1.5140516400E+00  5.0070285200E+00 -3.5038330200E+00
              1.5119054600E+00  2.6880374000E+00 -4.5685957900E+00
              1.5109084100E+00 -1.1861697000E+00 -1.3568548200E+00
              1.5110132000E+00 -1.9730660700E+00 -2.2753899200E+00
              1.5102521900E+00 -1.2153540200E+00  1.3313593600E+00
              1.5097978700E+00 -2.0229318400E+00  2.2317514100E+00
              1.5112114500E+00  1.7491459000E+00 -1.2889546600E+00
              1.5100631100E+00  6.7783733000E-01 -3.0946815500E+00
              1.5110353600E+00  1.6818129100E+00 -2.6672836600E+00
     xcart   -2.8754209912E+00 -1.8557815415E-01 -1.3534029535E-03
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              2.8554429956E+00  3.1781657934E+00 -5.0404356151E+00
      xred   -2.5088744415E-01 -6.5469153333E-03 -4.7746000000E-05
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              2.4964164949E-01  3.3380190133E-01 -2.3358886800E-01
              2.4928778051E-01  1.7920249333E-01 -3.0457305267E-01
              2.4912338373E-01 -7.9077980000E-02 -9.0456988000E-02
              2.4914066184E-01 -1.3153773800E-01 -1.5169266133E-01
              2.4901518409E-01 -8.1023601333E-02  8.8757290667E-02
              2.4894027437E-01 -1.3486212267E-01  1.4878342733E-01
              2.4917334993E-01  1.1660972667E-01 -8.5930310667E-02
              2.4898400798E-01  4.5189155333E-02 -2.0631210333E-01
              2.4914431565E-01  1.1212086067E-01 -1.7781891067E-01
     znucl     76.00000    7.00000    6.00000    1.00000    8.00000

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

 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency.

================================================================================
== DATASET  1 
==================================================================


 iofn2 : deduce lmnmax  =  18, lnmax  =   6,
                lmnmaxso=  18, lnmaxso=   6.
 Unit cell volume ucvol=  9.2087941E+03 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  72 162 162
         ecut(hartree)=     40.000   => boxcut(ratio)=   2.00738

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  48 120 120
         ecut(hartree)=     20.000   => boxcut(ratio)=   2.08036
- pspatm: opening atomic psp file    ./Psps_for_tests/Os_ps.abinit.paw
 Paw atomic data extracted from US-psp (D.Vanderbilt): os
  76.00000   8.00000  20050924                znucl, zion, pspdat
    7   11    2    0       736   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well
 Pseudopotential format is: paw3
 basis_size (lnmax)=  6 (lmn_size= 18), orbitals=   0   0   1   1   2   2
 Spheres core radius: rc_sph= 2.50743890
 4 radial meshes are used:
  - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 736 , AA= 0.11998E-04 BB= 
0.16667E-01
  - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 739 , AA= 0.11998E-04 BB= 
0.16667E-01
  - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 782 , AA= 0.11998E-04 BB= 
0.16667E-01
  - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 818 , AA= 0.11998E-04 BB= 
0.16667E-01
 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

- pspatm: opening atomic psp file    ./Psps_for_tests/N_ps.abinit.paw
 Paw atomic data extracted from US-psp (D.Vanderbilt): N  (US d-loc)
   7.00000   5.00000  20050924                znucl, zion, pspdat
    7   11    1    0       555   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well
 Pseudopotential format is: paw3
 basis_size (lnmax)=  4 (lmn_size=  8), orbitals=   0   0   1   1
 Spheres core radius: rc_sph= 1.33285792
 3 radial meshes are used:
  - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 555 , AA= 0.13027E-03 BB= 
0.16667E-01
  - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 577 , AA= 0.13027E-03 BB= 
0.16667E-01
  - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 675 , AA= 0.13027E-03 BB= 
0.16667E-01
 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 1
 Radial grid used for (t)core density is grid 2
 Radial grid used for Vloc is grid 3
 pspatm: atomic psp has been read  and splines computed

- pspatm: opening atomic psp file    ./Psps_for_tests/C_ps.abinit.paw
 Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
   6.00000   4.00000  20050926                znucl, zion, pspdat
    7   11    1    0       467   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well
 Pseudopotential format is: paw3
 basis_size (lnmax)=  4 (lmn_size=  8), orbitals=   0   0   1   1
 Spheres core radius: rc_sph= 1.11201554
 3 radial meshes are used:
  - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 
0.16949E-01
  - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 508 , AA= 0.41313E-03 BB= 
0.16949E-01
  - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 
0.16949E-01
 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 1
 Radial grid used for (t)core density is grid 2
 Radial grid used for Vloc is grid 3
 pspatm: atomic psp has been read  and splines computed

- pspatm: opening atomic psp file    ./Psps_for_tests/H_ps.abinit.paw
 Paw atomic data extracted from US-psp (D.Vanderbilt): hydrogen
   1.00000   1.00000  20050924                znucl, zion, pspdat
    7   11    0    0       349   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well
 Pseudopotential format is: paw3
 basis_size (lnmax)=  2 (lmn_size=  2), orbitals=   0   0
 Spheres core radius: rc_sph= 0.90082634
 2 radial meshes are used:
  - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 349 , AA= 0.24788E-02 BB= 
0.16949E-01
  - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 490 , AA= 0.24788E-02 BB= 
0.16949E-01
 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 1
 Radial grid used for (t)core density is grid 1
 Radial grid used for Vloc is grid 2
 pspatm: atomic psp has been read  and splines computed

- pspatm: opening atomic psp file    ./Psps_for_tests/O_ps.abinit.paw
 Paw atomic data extracted from US-psp (D.Vanderbilt): oxygen
   8.00000   6.00000  20050924                znucl, zion, pspdat
    7    2    1    0       494   0.00000      
pspcod,pspxc,lmax,lloc,mmax,r2well

 pspatm: WARNING -
  Pseudopotential file pspxc=       2,
  not equal to input ixc=      11.
  These parameters must agree to get the same xc
  in ABINIT code as in psp construction.
  Action : check psp design or input file.
  Assume experienced user. Execution will continue.

 Pseudopotential format is: paw3
 basis_size (lnmax)=  4 (lmn_size=  8), orbitals=   0   0   1   1
 Spheres core radius: rc_sph= 1.31818480
 3 radial meshes are used:
  - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 494 , AA= 0.30984E-03 BB= 
0.16949E-01
  - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 
0.16949E-01
  - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 
0.16949E-01
 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 1
 Radial grid used for (t)core density is grid 2
 Radial grid used for Vloc is grid 3
 pspatm: atomic psp has been read  and splines computed

   4.22042732E+04                                ecore*ucvol(ha*bohr**3)
 inwffil about to open unit  11 for file=Osbipy____WF1
 wfconv:    93 bands initialized randomly with npw= 19692, for ikpt=     1
 inwffil: copy wf on disk file Osbipy____WF1

 gstate about to open unit  12 for file=Osbipy____WF2
 gstate about to open unit  23 for file=Osbipy____GSC1
 gstate about to open unit  24 for file=Osbipy____GSC2
 setup2: Arith. and geom. avg. npw (full set) are   39383.000   39383.000
 initro : for itypat=  1, take decay length=      1.0000,
 initro : indeed, coreel=     68.0000, nval=  8 and densty=  0.0000E+00.
 initro : for itypat=  2, take decay length=      0.6000,
 initro : indeed, coreel=      2.0000, nval=  5 and densty=  0.0000E+00.
 initro : for itypat=  3, take decay length=      0.7000,
 initro : indeed, coreel=      2.0000, nval=  4 and densty=  0.0000E+00.
 initro : for itypat=  4, take decay length=      0.6000,
 initro : indeed, coreel=      0.0000, nval=  1 and densty=  0.0000E+00.
 initro : for itypat=  5, take decay length=      0.5000,
 initro : indeed, coreel=      2.0000, nval=  6 and densty=  0.0000E+00.

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

 MOLDYN STEP NUMBER    0  
------------------------------------------------------

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

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  72 162 162
         ecut(hartree)=     40.000   => boxcut(ratio)=   2.00738

 chkpawovlp : WARNING -
   PAW SPHERES ARE OVERLAPPING !
   Results might be approximate,
   and even inaccurate (if overlap is too big) !
  Assume experienced user. Execution will continue.

 ewald : nr and ng are    4 and   20

 ******  TOTAL Dij in Ha (atom   1, ispden=1) *****
   0.23408   0.26951  -0.00039   0.00000   0.00000  -0.00028   0.00000   
0.00000   0.00000   0.00000  -0.00041   0.00000 ...
   0.26951   0.30978  -0.00047  -0.00001   0.00000  -0.00034   0.00000   
0.00000   0.00000   0.00000  -0.00047   0.00000 ...
  -0.00039  -0.00047   0.09062   0.00000   0.00000   0.06809   0.00000   
0.00000   0.00000  -0.00001  -0.00015   0.00000 ...
   0.00000  -0.00001   0.00000   0.09061   0.00000   0.00000   0.06808   
0.00000   0.00000   0.00235   0.00004   0.00000 ...
   0.00000   0.00000   0.00000   0.00000   0.09016   0.00000   0.00000   
0.06778   0.00106   0.00000   0.00000   0.00001 ...
  -0.00028  -0.00034   0.06809   0.00000   0.00000   0.05050   0.00000   
0.00000   0.00000  -0.00001  -0.00011   0.00000 ...
   0.00000   0.00000   0.00000   0.06808   0.00000   0.00000   0.05050   
0.00000   0.00000   0.00197   0.00004   0.00000 ...
   0.00000   0.00000   0.00000   0.00000   0.06778   0.00000   0.00000   
0.05032   0.00087   0.00000   0.00000   0.00001 ...
   0.00000   0.00000   0.00000   0.00000   0.00106   0.00000   0.00000   
0.00087  -0.57586   0.00000   0.00000   0.00000 ...
   0.00000   0.00000  -0.00001   0.00235   0.00000  -0.00001   0.00197   
0.00000   0.00000  -0.57933  -0.00004   0.00000 ...
  -0.00041  -0.00047  -0.00015   0.00004   0.00000  -0.00011   0.00004   
0.00000   0.00000  -0.00004  -0.57702   0.00000 ...
   0.00000   0.00000   0.00000   0.00000   0.00001   0.00000   0.00000   
0.00001   0.00000   0.00000   0.00000  -0.57586 ...
   ...  only 12  components have been written...


















































 ******  TOTAL Dij in Ha (atom  50, ispden=1) *****
   0.52213   0.63174  -0.00004   0.00004   0.00000  -0.00003   0.00004   
0.00000
   0.63174   0.76135  -0.00005   0.00006   0.00000  -0.00005   0.00005   
0.00000
  -0.00004  -0.00005  -0.10446   0.00015   0.00000  -0.10917   0.00017   
0.00000
   0.00004   0.00006   0.00015  -0.10440   0.00000   0.00017  -0.10910   
0.00000
   0.00000   0.00000   0.00000   0.00000  -0.10331   0.00000   0.00000  
-0.10780
  -0.00003  -0.00005  -0.10917   0.00017   0.00000  -0.11070   0.00021   
0.00000
   0.00004   0.00005   0.00017  -0.10910   0.00000   0.00021  -0.11062   
0.00000
   0.00000   0.00000   0.00000   0.00000  -0.10780   0.00000   0.00000  
-0.10909


 ITER STEP NUMBER     1
 vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  0 0  1

 rwwf : BUG -
  Reading option of rwwf. One should have npw=npw1
  However, npw=19692, and npw1=    1.
  Action : contact ABINIT group.

 Delivered    2 WARNINGs and   1 COMMENTs to log file.

 leave_new : decision taken to exit ...

#Definition of the unit cell
acell 6.0649 15 15 angstrom

#Definition of the atom types
ntypat 5          # There is only one type of atom
znucl 76 7 6 1 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
natom 50          # There are 50 atoms
typat 1 4 3 3 3 3 3 2 4 4 4 4 3 3 3 3 4 4 3 5 3 5 2 4 3 1 4 3 3 3 3 3 2 4 4 4 
4 3 3 3 3 4 4 3 5 3 5 2 4 3 
xangst
  -1.52160726   -0.09820373   -0.00071619   
  -1.51786459   -5.14807604   -1.10522733   
  -1.51878122   -4.16037511   -1.57451508   
  -1.52079597   -1.62690197   -2.70121452   
  -1.52003617   -3.00189278   -0.75679973   
  -1.51867758   -4.04367626   -2.96965812   
  -1.51982822   -2.74171507   -3.53899981   
  -1.52083627   -1.72228387   -1.32459849   
  -1.51769496   -4.93451929   -3.60503239   
  -1.51984827   -2.59446010   -4.62255982   
  -1.52146051   -0.61426122   -3.10763532   
  -1.51973839   -5.17003249    0.99928608   
  -1.52034048   -4.19215972    1.48876628   
  -1.52061646   -3.01702725    0.69505141   
  -1.52091128   -4.10431417    2.88603843   
  -1.52183731   -2.81436707    3.48202872   
  -1.52069859   -5.00805854    3.50291833   
  -1.52232851   -2.68938658    4.56839684   
  -1.52247046    1.18584838    1.35782210   
  -1.52312139    1.97250915    2.27657030   
  -1.52179770    1.21576968   -1.33040309   
  -1.52206121    2.02352304   -2.23062699   
  -1.52158969   -1.74948511    1.28903170   
  -1.52302170   -0.67873261    3.09510410   
  -1.52219392   -1.68257654    2.66738886   
   1.51059542    0.09826399    0.00131836   
   1.51438269    5.14846965    1.10425501   
   1.51300349    4.16091644    1.57384822   
   1.50976566    1.62779724    2.70133869   
   1.51199633    3.00218181    0.75649332   
   1.51228619    4.04465505    2.96903038   
   1.51047404    2.74287309    3.53877765   
   1.51063463    1.72274752    1.32468550   
   1.51308666    4.93569475    3.60413030   
   1.50966235    2.59594974    4.62238382   
   1.50842436    0.61528300    3.10808089   
   1.51402300    5.16977077   -1.00025496   
   1.51324504    4.19175205   -1.48943788   
   1.51221927    3.01686854   -0.69536075   
   1.51321352    4.10347694   -2.88667691   
   1.51202450    2.81334843   -3.48226878   
   1.51405164    5.00702852   -3.50383302   
   1.51190546    2.68803740   -4.56859579   
   1.51090841   -1.18616970   -1.35685482   
   1.51101320   -1.97306607   -2.27538992   
   1.51025219   -1.21535402    1.33135936   
   1.50979787   -2.02293184    2.23175141   
   1.51121145    1.74914590   -1.28895466   
   1.51006311    0.67783733   -3.09468155   
   1.51103536    1.68181291   -2.66728366   

#Definition of the planewave basis set
ecut 20           # Maximal plane-wave kinetic energy cut-off, in Hartree
ixc 11            # RPBE
chkprim 0
mkmem 0
mffmem 0
enunit 1
#strprecon 0.5

#Definition of the k-point grid
#kptopt 1
#ngkpt 1 30 1
optcell 0
ionmov 7
dtion 200
prtden 1
prtgeo 1

#Definition of the SCF procedure
nstep 200         # Maximal number of SCF cycles
toldfe 1.0d-5
#ntime 200
pawovlp 1
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