[Pw_forum] relaxation of ice Ic with qe404

[merlin meheut]

Dear PWSCF users,

I have had a symetry problem during the relaxation of ice Ic, which  
happened on two platforms where I have compiled the 4.0.4 version,  
whereas the 3.0 version seemed to work fine.

My input is :
-------------------------------------------------------------------------
  glace Ic modele Parravicini 1973
  &control
        calculation = 'vc-relax',
       restart_mode = 'from_scratch' ,
             prefix = 'ICEIc',
            disk_io = 'default' ,
     pseudo_dir     = './',
     outdir         = '/tmp/',
     tprnfor        = .true.,
     tstress        = .true.,
         nstep      = 300,
/&endi
   &system
    ibrav =2, celldm(1)=12.0,
     nat = 6, ntyp = 2, ecutwfc =80,nr1=60,nr2=60,nr3=60
/&end
  &electrons
    electron_maxstep = 30,
           conv_thr = 1.d-9 ,
        mixing_mode = 'plain',
        startingwfc = 'atomic',
        mixing_beta = 0.5,
    diagonalization = 'david_overlap',
/&end
&ions
/&end
&cell
  cell_dynamics='damp-w',
/&end
ATOMIC_SPECIES
   O    15.9949   O.pbe
   H     1.0078   H.pbe2
ATOMIC_POSITIONS crystal
O   0.0000000000000000   0.0000000000000000   0.0000000000000000
O  -0.2500000000000000   0.7500000000000000  -0.2500000000000000
H  -0.0875               0.2625              -0.0875
H  -0.0875              -0.0875              -0.0875
H  -0.1625               0.8375              -0.5125
H  -0.5125               0.8375              -0.1625
K_POINTS {automatic}
2 2 2  1 1 1
-----------------------------------------------------------

and the output:

-----------------------------------------------------------
(...)
ATOMIC_POSITIONS (crystal)
O        0.000786430  -0.000786430   0.000786430
O       -0.249213570   0.749213570  -0.249213570
H       -0.094054219   0.277467614  -0.094054219
H       -0.094054219  -0.089359175  -0.094054219
H       -0.160640825   0.844054219  -0.527467614
H       -0.527467614   0.844054219  -0.160640825


   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from checkallsym : error #         1
      some of the original symmetry operations not satisfied
   
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
-----------------------------------------------------------------------


Since I happened to make it work with the 3.0 version, I do not really  
need to solve the problem, but in case you would like more information  
about this problem, I will do my best.

Merlin Meheut, ESS Department at UCLA





--
Merlin Méheut
professional adress:
595 Charles Young Drive East
3806 Geology Building
Los Angeles, California 90095-1597
United States of America
tel: 310 825 7934
cell phone: 310 893 4253

----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.