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[yliu@ustc.edu.cn]

Dear abinit users,

  I have performed some work on hexagonal YMnO_3 with both space group 
P6_3/mmc (#194) and P6_3cm (#185). In the case of #185, the input data were 
implemented well with the expected space group. However, the output file 
based on space group P6_3/mmc shows that the calculation was gone explicitly 
with space group P2_1/m (# 11); Bravais mP (primitive monocl.). It is 
addressed that the atom position data have been verified by plotting the 
crystal structure before the calculation, which are from the literature by 
S.C. Abrahams (Acta Cryst. (2001). B57, 485-490). I am confused what is wrong 
with my input file? The message on the calculation is listed as follows for 
your review. Any response from you will be greatly appreciated.

The input file
*********************************************************************
*********************************************************************
#YMnO3 in hexagonal structure with space group P6_3/mmc
#The atom position data were from Abrahams

ndtset   30
  ecut:   10.0
  ecut+   2.0
 getwfk   -1

nband   100

#Definition of the k-point grid
 kptopt   1              # Use symmetry and treat only inequivalent points
  ngkpt   4 4 4          # 4x4x4 Monkhorst-Pack grid
nshiftk   1              # Use one copy of grid only (default)
 shiftk   0.0 0.0 0.5    # This choice of origin for the k point grid
                         # preserves the hexagonal symmetry of the grid,
                         # which would be broken by the default choice.

#Definition of the self-consistency procedure
 diemac   4.0            # Model dielectric preconditioner
   iscf   5              # Use conjugate-gradient SCF cycle
  nstep   120             # Maxiumum number of SCF iterations
 toldfe   1.0d-6

#Common input data
# Definition of the unit cell
  acell  6.824196  6.624196  2.153119E+01 

  rprim   sqrt(0.75)  0.5  0.0   #hexagonal primitive vectors must be
         -sqrt(0.75)  0.5  0.0   #specified with high accuracy to be
          0.0         0.0  1.0   #sure that the symmetry is recognized
                                 #and preserved in the optimization
                                 #process

#Definition of the atom types and atoms
 ntypat   3
  znucl   39 25 8
  natom   10
  typat   1 1 2 2 3 3 3 3 3 3

#Starting approximation for atomic positions in REDUCED coordinates

  xred  0         0         0
        0         0         1/2
        1/3       2/3       3/4
        2/3       1/3       1/4
        0         0         1/4
        0         0         3/4
        1/3       2/3       0.5873
        2/3       1/3       1.0873
        2/3       1/3       -0.5873
        1/3       2/3       -0.0873


The out put file
*********************************************************************
*********************************************************************
Version 4.6.5  of ABINIT 
 (sequential version, prepared for a sgi 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 : Tue 19 Sep 2006.
  
- input  file    -> ymo_21.in
- output file    -> ymo_21.out
- root for input  files -> ymo_21i
- root for output files -> ymo_21o


 DATASET    1 : space group P2_1/m (# 11); Bravais mP (primitive monocl.)
================================================================================
 Values of the parameters that define the memory need for DATASET  1.
   intxc =         0  ionmov =         0    iscf =         5     ixc =        
 1
  lmnmax =         2   lnmax =         2   mband =       100  mffmem =        
 1
P  mgfft =        64   mkmem =         4 mpssoang=         3     mpw =      
1288
  mqgrid =      1201   natom =        10    nfft =     25600    nkpt =        
 4
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =        
 1
    nsym =         4  n1xccc =      2501  ntypat =         3  occopt =        
 1
================================================================================
P This job should need less than                      15.086 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      7.863 Mbytes ; DEN or POT disk file :      0.197 Mbytes.
================================================================================


Yours sincerely

Y. Liu
Department of Modern Physics,
University of Science and Technology of China,
Hefei, 230026, China