The ABINIT Users Mailing List ( CLOSED )

["Chun Li" <lichun@nuaa.edu.cn>]

Dear abinit users,

I am trying to follow the tutorial about the static non-linear properties on 
ZnO wurtzite structure using abinit-4.6.5. I modified the tnlo_2.in in the 
Tutorial, and used the TM psps from abinit website. I found that the first 4 
datasets ran smoothly and reached fine convergence. But when the fifth 
dataset began, the following lines with a BUG message appeared in the end of 
the log file:

################################################################################################
-P-0000
-P-0000 
================================================================================
-P-0000 == DATASET  5 
==================================================================
-P-0000
 mkfilename : getwfk/=0, take file _WFK from output of DATASET   2.

 mkfilename : get1wf/=0, take file _1WF from output of DATASET   4.

 mkfilename : getden/=0, take file _DEN from output of DATASET   1.

 mkfilename : get1den/=0, take file _DEN from output of DATASET   4.


 iofn2 : deduce lmnmax  =   8, lnmax  =   2,
                lmnmaxso=   8, lnmaxso=   2.
 symatm: atom number    1 is reached starting at atom
   1  1  3  3
 symatm: atom number    2 is reached starting at atom
   2  2  4  4
 symatm: atom number    3 is reached starting at atom
   3  3  1  1
 symatm: atom number    4 is reached starting at atom
   4  4  2  2
 Unit cell volume ucvol=  3.2220456E+02 bohr^3
 Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  1.20000001E+02 degrees

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  45  45  72
         ecut(hartree)=     55.125   => boxcut(ratio)=   2.14489
-P-0000  leave_test : synchronization done...
kpgio: loop on k-points done in parallel

 getcut: wavevector=  0.0000  0.0000  0.0000  ngfft=  45  45  72
         ecut(hartree)=     50.000   => boxcut(ratio)=   2.25213

 getcut : COMMENT -
  Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
  is sufficient for exact treatment of convolution.
  Such a large boxcut is a waste : you could raise ecut
  e.g. ecut=   63.401397 Hartrees makes boxcut=2

-P-0000
-P-0000 
================================================================================
-P-0000
-P-0000           - hdr_check: checking restart file header for consistency -
-P-0000
-P-0000
-P-0000         current calculation                         restart file
-P-0000         -------------------                         ------------
-P-0000
-P-0000   calculation expects a wavefunction    |  input file contains a 
wavefunction
-P-0000   ABINIT  code version 4.6.5            |  ABINIT  code version 4.6.5
-P-0000   date 20051207 bantot 1728 natom    4  |  date 20051207 bantot 1728 
natom    4
-P-0000   nkpt  72 nsym  4 ngfft 45, 45, 72     |  nkpt  72 nsym  4 ngfft 45, 
45, 72
-P-0000   ntypat  2 ecut_eff  55.1250000        |  ntypat  2 ecut_eff  
55.1250000
-P-0000   usepaw  0                             |  usepaw  0
-P-0000   rprimd:                               |  rprimd:
-P-0000      6.1377351   0.0000000   0.0000000  |     6.1377351   0.0000000   
0.0000000
-P-0000     -3.0688676   5.3154343   0.0000000  |    -3.0688676   5.3154343   
0.0000000
-P-0000      0.0000000   0.0000000   9.8760844  |     0.0000000   0.0000000   
9.8760844
-P-0000   nband:                                |  nband:
-P-0000     24  24  24  24  24  24  24  24  24  |    24  24  24  24  24  24  
24  24  24
-P-0000     24  24  24  24  24  24  24  24  24  |    24  24  24  24  24  24  
24  24  24
-P-0000     24  24  24  24  24  24  24  24  24  |    24  24  24  24  24  24  
24  24  24
-P-0000     24  24  24  24  24  24  24  24  24  |    24  24  24  24  24  24  
24  24  24
-P-0000     24  24  24  24  24  24  24  24  24  |    24  24  24  24  24  24  
24  24  24
-P-0000     24  24  24  24  24  24  24  24  24  |    24  24  24  24  24  24  
24  24  24
-P-0000     24  24  24  24  24  24  24  24  24  |    24  24  24  24  24  24  
24  24  24
-P-0000     24  24  24  24  24  24  24  24  24  |    24  24  24  24  24  24  
24  24  24
-P-0000   symafm:                               |  symafm:
-P-0000     1  1  1  1                          |    1  1  1  1
-P-0000   symrel:                               |  symrel:
-P-0000     1  0  0  0  1  0  0  0  1           |    1  0  0  0  1  0  0  0  1
-P-0000    -1  0  0  1  1  0  0  0  1           |   -1  0  0  1  1  0  0  0  1
-P-0000    -1  0  0  0 -1  0  0  0  1           |   -1  0  0  0 -1  0  0  0  1
-P-0000     1  0  0 -1 -1  0  0  0  1           |    1  0  0 -1 -1  0  0  0  1
-P-0000  typat:                                 | typat:
-P-0000     1  2  1  2                          |    1  2  1  2
-P-0000   so_typat:                             |  so_typat:
-P-0000     1  1                                |    1  1
-P-0000   istwfk:                               |  istwfk:
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000     1  1  1  1  1  1  1  1  1  1  1  1  |    1  1  1  1  1  1  1  1  
1  1  1  1
-P-0000   kpt:                                  |  kpt:
-P-0000      0.0000000   0.0000000   0.1250000  |     0.0000000   0.0000000   
0.1250000
-P-0000      0.1666667   0.0000000   0.1250000  |     0.1666667   0.0000000   
0.1250000
-P-0000      0.3333333   0.0000000   0.1250000  |     0.3333333   0.0000000   
0.1250000
-P-0000      0.5000000   0.0000000   0.1250000  |     0.5000000   0.0000000   
0.1250000
-P-0000     -0.3333333   0.0000000   0.1250000  |    -0.3333333   0.0000000   
0.1250000
-P-0000   occ:                                  |  occ:
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
2.0 2.0 2.0
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
2.0 2.0 2.0
-P-0000    0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0  |   0.0 0.0 0.0 0.0 0.0 0.0 
2.0 2.0 2.0
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
2.0 2.0 2.0
-P-0000    2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0  |   2.0 2.0 2.0 2.0 2.0 2.0 
0.0 0.0 0.0
-P-0000   tnons:                                |  tnons:
-P-0000      0.0000000   0.0000000   0.0000000  |     0.0000000   0.0000000   
0.0000000
-P-0000      0.0000000   0.0000000   0.0000000  |     0.0000000   0.0000000   
0.0000000
-P-0000     -0.3333333   0.3333333   0.5000000  |    -0.3333333   0.3333333   
0.5000000
-P-0000     -0.3333333   0.3333333   0.5000000  |    -0.3333333   0.3333333   
0.5000000
-P-0000    znucl:                               |   znucl:
-P-0000     8.00 30.00                          |    8.00 30.00
-P-0000   pseudopotential atom type  1:         |  pseudopotential atom type  
1:
-P-0000   pspso   1 pspxc   1                   |  pspso   1 pspxc   1
-P-0000   pspdat 940714 pspcod    1 zion   6.0  |  pspdat 940714 pspcod    1 
zion   6.0
-P-0000   pseudopotential atom type  2:         |  pseudopotential atom type  
2:
-P-0000   pspso   1 pspxc   1                   |  pspso   1 pspxc   1
-P-0000   pspdat 940714 pspcod    1 zion  12.0  |  pspdat 940714 pspcod    1 
zion  12.0
-P-0000   xred:                                 |  xred:
-P-0000      0.0000000   0.0000000   0.0000000  |     0.0000000   0.0000000   
0.0000000
-P-0000      0.6666667   0.3333333   0.1201851  |     0.6666667   0.3333333   
0.1201851
-P-0000      0.6666667   0.3333333   0.5000000  |     0.6666667   0.3333333   
0.5000000
-P-0000      0.0000000   0.0000000   0.6201851  |     0.0000000   0.0000000   
0.6201851
-P-0000  hdr_check:  Wavefunction file is OK for direct restart of calculation
-P-0000 
================================================================================
-P-0000  initwf : disk file gives npw=  6309 nband=    24 for k pt number=    
1
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6311 nband=    24 for k pt number=    
2
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6300 nband=    24 for k pt number=    
3
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6314 nband=    24 for k pt number=    
4
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6300 nband=    24 for k pt number=    
5
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6311 nband=    24 for k pt number=    
6
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6311 nband=    24 for k pt number=    
7
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6304 nband=    24 for k pt number=    
8
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  initwf : disk file gives npw=  6301 nband=    24 for k pt number=    
9
-P-0000  initwf :    24 bands have been initialized from disk
-P-0000  leave_test : synchronization done...
 wfsinp: loop on k-points and spins done in parallel
 pareigocc : MPI_ALLREDUCE
-P-0000  leave_test : synchronization done...
 wfsinp: loop on k-points done in parallel
 newkpt : in paral mode, only node 0 describes in the main output file the 
copying of wfs.
-P-0000  leave_test : synchronization done...
 newkpt: loop on k-points done in parallel
 pareigocc : MPI_ALLREDUCE
 
 ioarr: reading density data
 ioarr: file name is peZnOTMo_DS1_DEN

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

          - hdr_check: checking restart file header for consistency -


        current calculation                         restart file
        -------------------                         ------------

  calculation expects a density         |  input file contains a density
  ABINIT  code version 4.6.5            |  ABINIT  code version 4.6.5
  date 20051207 bantot 1728 natom    4  |  date 20051207 bantot  624 natom    
4
  nkpt  72 nsym  4 ngfft 45, 45, 72     |  nkpt  26 nsym  4 ngfft 45, 45, 72
  ntypat  2 ecut_eff  55.1250000        |  ntypat  2 ecut_eff  55.1250000
  usepaw  0                             |  usepaw  0
  rprimd:                               |  rprimd:
     6.1377351   0.0000000   0.0000000  |     6.1377351   0.0000000   
0.0000000
    -3.0688676   5.3154343   0.0000000  |    -3.0688676   5.3154343   
0.0000000
     0.0000000   0.0000000   9.8760844  |     0.0000000   0.0000000   
9.8760844
  symafm:                               |  symafm:
    1  1  1  1                          |    1  1  1  1
  symrel:                               |  symrel:
    1  0  0  0  1  0  0  0  1           |    1  0  0  0  1  0  0  0  1
   -1  0  0  1  1  0  0  0  1           |   -1  0  0  1  1  0  0  0  1
   -1  0  0  0 -1  0  0  0  1           |   -1  0  0  0 -1  0  0  0  1
    1  0  0 -1 -1  0  0  0  1           |    1  0  0 -1 -1  0  0  0  1
 typat:                                 | typat:
    1  2  1  2                          |    1  2  1  2
  so_typat:                             |  so_typat:
    1  1                                |    1  1
  tnons:                                |  tnons:
     0.0000000   0.0000000   0.0000000  |     0.0000000   0.0000000   
0.0000000
     0.0000000   0.0000000   0.0000000  |     0.0000000   0.0000000   
0.0000000
    -0.3333333   0.3333333   0.5000000  |    -0.3333333   0.3333333   
0.5000000
    -0.3333333   0.3333333   0.5000000  |    -0.3333333   0.3333333   
0.5000000
   znucl:                               |   znucl:
    8.00 30.00                          |    8.00 30.00
  pseudopotential atom type  1:         |  pseudopotential atom type  1:
  pspso   1 pspxc   1                   |  pspso   1 pspxc   1
  pspdat 940714 pspcod    1 zion   6.0  |  pspdat 940714 pspcod    1 zion   
6.0
  pseudopotential atom type  2:         |  pseudopotential atom type  2:
  pspso   1 pspxc   1                   |  pspso   1 pspxc   1
  pspdat 940714 pspcod    1 zion  12.0  |  pspdat 940714 pspcod    1 zion  
12.0
  xred:                                 |  xred:
     0.0000000   0.0000000   0.0000000  |     0.0000000   0.0000000   
0.0000000
     0.6666667   0.3333333   0.1201851  |     0.6666667   0.3333333   
0.1201851
     0.6666667   0.3333333   0.5000000  |     0.6666667   0.3333333   
0.5000000
     0.0000000   0.0000000   0.6201851  |     0.0000000   0.0000000   
0.6201851
 hdr_check:  Density/Potential file is OK for restart of calculation
================================================================================
 ioarr: data read from disk file peZnOTMo_DS1_DEN
  rhohxc_coll : enter with option, nspden  3 1
 getkgrid : length of smallest supercell vector (bohr)=    3.682641E+01
       Simple Lattice Grid
 nonlinear : nkpt, nkpt3 =  72 0
 getkgrid : length of smallest supercell vector (bohr)=    3.682641E+01
       Simple Lattice Grid

 mv_3dte: BUG -
 The number of k-points in the whole BZ, nkpt_computed=  144
 is not twice the number of k-points in half the BZ, nkpt3=   0
  Action : contact ABINIT group.
 
 Delivered    6 WARNINGs and  18 COMMENTs to log file.
-P-0000
-P-0000  leave_new : decision taken to exit ...

############################################################################################
The fifth dataset in the input file is as follows:

#DATASET5 : 3DTE calculation
#***************************
   getden5    1
  get1den5    4
   getwfk5    2
   get1wf5    4
   kptopt5    2
optdriver5    5
  rf1elfd5    1
  rf1phon5    1
 rf1atpol5    1 4
   rf1dir5    1 1 1
  rf2elfd5    1
   rf2dir5    1 1 1
  rf3elfd5    1
   rf3dir5    1 1 1

Is there anyone can give me some ideas about this problem? Thanks a lot!

Best regards.

Chun Li