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[Quan Phung Manh <manhquank9@gmail.com>]

Dear Abinit users

I'm trying to simulate the adsorption using Molecular dynamics with Nose-Hoover thermostat (ionmov=8). I got this error after Moldyn step 1

 symatm : WARNING -

  Trouble finding symmetrically equivalent atoms
  Applying inv of symm number  2 to atom number   1  of typat  1

  gives tratom= -1.5420E-03 -1.5483E-03  4.0226E-05.
  This is further away from every atom in crystal than the allowed tolerance.

  The inverse symmetry matrix is  0 -1  0
                                 -1  0  0

                                  0  0  1
  and the nonsymmorphic transl. tnons =    0.0000000    0.0000000    0.0000000

  The nearest coordinate differs by -3.090E-03 -3.090E-03  0.000E+00
  for indsym(nearest atom)=    1

  This indicates that when symatm attempts to find atoms symmetrically

  related to a given atom, the nearest candidate is further away than some
  tolerance.  Should check atomic coordinates and symmetry group input data.

....

 symatm : ERROR -

  Largest error (above) is so large that either input  atomic coordinates (xred)
  are wrong or space group symmetry data is wrong.

  Action : correct your input file.

 leave_new : decision taken to exit ...

This is the input file

#Definition of the k-point grids
kptopt 1          # Option for the automatic generation of k points, taking

                  # into account the symmetry
ngkpt 3 3 1

#Definition of the unit cell
acell 4.919998 4.919998 12.000 Angstrom

angdeg 90 90 120       

#Definition of the atom types

ntypat 2         
znucl 6 1     

#Definition of the atoms
natom 10           

typat 8*1 2 2       
xred    

0.000000   0.000000   0.0
0.166667   0.333333   0.0

0.500000   0.000000   0.0
0.666667   0.333333   0.0

0.000000   0.500000   0.0
0.166667   0.833333   0.0

0.500000   0.500000   0.0
0.666667   0.833333   0.0

0.000000   0.000000  0.2083333333
0.000000   0.000000  0.2725000000

natfix 8
iatfix 1 2 3 4 5 6 7 8

#Definition of the planewave basis set
ecut 5.0

pawecutdg 10.0

#Definition of the SCF procedure

nstep 100        
iprcel 45       

tolmxf  5.0d-5
toldff  5.0d-6

ixc 2

#Optimization of the lattice parameters

ionmov  8
ntime  100

mditemp 300
dtion 40

I tried ionmov=6 and didn't have the error. How can I solve this? I want to use ionmov=8 to investigate the dependence of adsorption in temperature. What ionmov should I try?

Best regards


-- 
Quan Phung Manh