The ABINIT Users Mailing List ( CLOSED )

[gf98lfl@geo.geol.ku.dk]

Hi ABINIT users.

I am calculating the effect of pressure on the structure of bismuthinite. To 
calculate the structure at a series of pressure I use the commands getcell, 
getxred with ndtset (see inputfile at the end of this message).  

The first dataset is running fine but there is a problem when it is starting 
dataset 2.

This memory test is taken from the beginning of the log file:





 DATASET    2 : space group Pn m a (# 62); Bravais oP (primitive ortho.)
================================================================================
 Values of the parameters that define the memory need for DATASET  2.
   intxc =         0  ionmov =         2    iscf =         5     ixc =        
 1
  lmnmax =         2   lnmax =         2   mband =        59  mffmem =        
 1
   mgfft =        64   mkmem =         1 mpssoang=         3     mpw =      
4868
  mqgrid =      1201   natom =        20    nfft =     98304    nkpt =        
 1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =        
 1
    nsym =         8  n1xccc =      2501   ntype =         2  occopt =        
 1
================================================================================

 memory : COMMENT -
  The determination of memory needs at this stage is meaningless,
  since getcell =  -1 is non-zero, while idtset=  2.
  The following numbers are obtained by supposing that acell and rprim
  are NOT taken from a previous dataset. You cannot rely on them.

 This job should need less than                      27.621 Mbytes of memory.
 Rough estimation (10% accuracy) of disk space for files :
 WF disk file :      4.385 Mbytes ; DEN or POT disk file :      0.752 Mbytes.
================================================================================



It comments that the determination of memory needs at this stage is 
meaningless. When it is starting the calculations of dataset 2 it is doing 
new memory test based on the new unit cell parameters and atom positions and 
it finds a different mpw value from the one calculated above, and it stops 
the calculations.

This is from the end of the log file:




== DATASET  2 
==================================================================

 mkfilename : getwfk/=0, take file _WFK from output of DATASET   1.

 driver : getcell/=0, take acell and rprim from output of dataset with index  
1.

 driver : getxred/=0, take xred from output of dataset with index  1.


 iofn2 : deduce lmnmax  =   8, lnmax  =   2,
                lmnmaxso=   8, lnmaxso=   2.
 Unit cell volume ucvol=  3.2276485E+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=  64  24  64
         ecut(hartree)=     10.000   => boxcut(ratio)=   2.10575

 kpgsph : BUG -
  npw=      4875 > mpw=      4868.
  Action : contact ABINIT group.
 
 Delivered    3 WARNINGs and  25 COMMENTs to log file.

 leave_new : decision taken to exit ...
FORTRAN STOP  1





Is this a bug or am I doing something wrong ??

I am using ABINIT_4.0.2 on a pc using Linux.

Best regards
Lars Lundegaard




Inputfile:

# Bismuthinite (Bi2S3) crystal in pressure range 0-50 GPa in steps of 2 GPa.

prtden 1
getwfk -1
getcell -1
getxred -1
ndtset 26


#Structure optimization
optcell 2
ionmov 2
ntime 50
ecutsm 1.0
tolmxf 5.0E-04
strtarget1   0.0                 0.0                 0.0                 0.0 
0.0 0.0
strtarget2  -0.0000679785784542 -0.0000679785784542 -0.0000679785784542  0.0 
0.0 0.0
strtarget3  -0.0001359571569084 -0.0001359571569084 -0.0001359571569084  0.0 
0.0 0.0
strtarget4  -0.0002039357353626 -0.0002039357353626 -0.0002039357353626  0.0 
0.0 0.0
strtarget5  -0.0002719143138168 -0.0002719143138168 -0.0002719143138168  0.0 
0.0 0.0
strtarget6  -0.0003398928922710 -0.0003398928922710 -0.0003398928922710  0.0 
0.0 0.0
strtarget7  -0.0004078714707252 -0.0004078714707252 -0.0004078714707252  0.0 
0.0 0.0
strtarget8  -0.0004758500491794 -0.0004758500491794 -0.0004758500491794  0.0 
0.0 0.0
strtarget9  -0.0005438286276336 -0.0005438286276336 -0.0005438286276336  0.0 
0.0 0.0
strtarget10 -0.0006118072060878 -0.0006118072060878 -0.0006118072060878  0.0 
0.0 0.0
strtarget11 -0.0006797857845420 -0.0006797857845420 -0.0006797857845420  0.0 
0.0 0.0
strtarget12 -0.0007477643629962 -0.0007477643629962 -0.0007477643629962  0.0 
0.0 0.0
strtarget13 -0.0008157429414504 -0.0008157429414504 -0.0008157429414504  0.0 
0.0 0.0
strtarget14 -0.0008837215199046 -0.0008837215199046 -0.0008837215199046  0.0 
0.0 0.0
strtarget15 -0.0009517000983588 -0.0009517000983588 -0.0009517000983588  0.0 
0.0 0.0
strtarget16 -0.0010196786768130 -0.0010196786768130 -0.0010196786768130  0.0 
0.0 0.0
strtarget17 -0.0010876572552672 -0.0010876572552672 -0.0010876572552672  0.0 
0.0 0.0
strtarget18 -0.0011556358337214 -0.0011556358337214 -0.0011556358337214  0.0 
0.0 0.0
strtarget19 -0.0012236144121756 -0.0012236144121756 -0.0012236144121756  0.0 
0.0 0.0
strtarget20 -0.0012915929906298 -0.0012915929906298 -0.0012915929906298  0.0 
0.0 0.0
strtarget21 -0.0013595715690840 -0.0013595715690840 -0.0013595715690840  0.0 
0.0 0.0
strtarget22 -0.0014275501475382 -0.0014275501475382 -0.0014275501475382  0.0 
0.0 0.0
strtarget23 -0.0014955287259924 -0.0014955287259924 -0.0014955287259924  0.0 
0.0 0.0
strtarget24 -0.0015635073044466 -0.0015635073044466 -0.0015635073044466  0.0 
0.0 0.0
strtarget25 -0.0016314858829008 -0.0016314858829008 -0.0016314858829008  0.0 
0.0 0.0
strtarget26 -0.0016994644613550 -0.0016994644613550 -0.0016994644613550  0.0 
0.0 0.0
                                                                         
#Definition of the unit cell                                             
acell 11.292589298917  3.784531757523 11.174608388697 angstroms          
angdeg 90 90 90                                                          
                                                                         
#Definition of the atom types                                            
ntype 2           # There is only two types of atoms
znucl 16 83       # 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.

#Space group                         
spgroup 62
                         
#Definition of the atoms
natom 20                   
type 1 1 1 2 2 1 1 1 2 2 1 1 1 2 2 1 1 1 2 2     
xred                   
                       
4.9193925706E-02  2.5000000000E-01  1.2956009361E-01
3.7483036124E-01  2.5000000000E-01  5.1935240141E-02
2.2129874293E-01  2.5000000000E-01  8.0396597496E-01
8.7512403610E-03  2.5000000000E-01  6.7684353662E-01
3.3216974466E-01  2.5000000000E-01  4.7127573578E-01
5.4919392571E-01  2.5000000000E-01  3.7043990639E-01
8.7483036124E-01  2.5000000000E-01  4.4806475986E-01
7.2129874293E-01  2.5000000000E-01  6.9603402504E-01
5.0875124036E-01  2.5000000000E-01  8.2315646338E-01
8.3216974466E-01  2.5000000000E-01  2.8724264219E-02
4.5080607429E-01  7.5000000000E-01  6.2956009361E-01
1.2516963876E-01  7.5000000000E-01  5.5193524014E-01
2.7870125707E-01  7.5000000000E-01  3.0396597496E-01
4.9124875964E-01  7.5000000000E-01  1.7684353662E-01
1.6783025534E-01  7.5000000000E-01  9.7127573578E-01
9.5080607429E-01  7.5000000000E-01  8.7043990639E-01
6.2516963876E-01  7.5000000000E-01  9.4806475986E-01
7.7870125707E-01  7.5000000000E-01  1.9603402504E-01
9.9124875964E-01  7.5000000000E-01  3.2315646338E-01
6.6783025534E-01  7.5000000000E-01  5.2872426422E-01

#Definition of the planewave basis set
ecut 10.0         # Maximal plane-wave kinetic energy cut-off, in Hartree

#Definition of the k-point grid
kptopt 1
ngkpt 2 2 2      
                 

#Definition of the SCF procedure
nstep 30          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
diemac 1.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
diemix 0.5        # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.