[Pw_forum] Fwd: Help required

Somesh Kumar Bhattacharya somesh.kb at gmail.com
Thu Jul 30 17:09:14 CEST 2009


Dear All,

I am doing a scf calculation of Ice surface with a Cl atom which is
negatively charged.

 The scf calculation for bare Ice surface was trivial. However,  for the Ice
surface+ Cl(-ve anion)

However, the scf is not moving at all in the sense that the calculation
crashes every time.

The input is  :
&CONTROL
  calculation = "scf",
  prefix = 'Cl-surface'
  restart_mode = 'from_scratch',
  tprnfor = .TRUE.,
  wf_collect = .TRUE.,
  max_seconds = 21000,
  pseudo_dir = '/scratch/userictp/ictpcm16/pseudo/'
  outdir = './'

/
&SYSTEM
    ibrav=  14,
    celldm(1) = 16.972000,
    celldm(2) = 1.,
    celldm(3) = 4.9733070,
    celldm(4) = 0.0,
    celldm(5) = 0.0,
    celldm(6) = -0.5,
    nat=  97,
    ntyp= 3,
    ecutwfc = 80.0,
    ecutrho = 400.0
    nbnd=160,
    nspin = 2,
    nelec=264,
    nelup = 132,
    neldw = 132,
    occupations = 'fixed',
/
&ELECTRONS
  diagonalization = 'david',
  conv_thr    = 1.D-7,
  mixing_beta = 0.2D0,
  mixing_mode = 'local-TF'
/

ATOMIC_SPECIES
Cl 35.4527  Cl.blyp-mt.UPF
O  15.9990  O.blyp-mt.UPF
H   1.0008  H.blyp-vbc.UPF

ATOMIC_POSITIONS (bohr)
   Cl   0.442065E+01  0.306161E+01 -0.266987E+02
   O    0.000000E+00  0.000000E+00  0.000000E+00
   O    0.424300E+01  0.734909E+01  0.000000E+00
   O    0.851569E+01  0.000000E+00  0.000000E+00
   O    0.126108E+02  0.734909E+01  0.000000E+00
   O    0.438891E+01  0.244970E+01 -0.173220E+01
   O    0.848600E+01  0.956439E+01 -0.173220E+01
   O    0.127290E+02  0.271183E+01 -0.173220E+01
   O    0.169720E+02  0.944817E+01 -0.173220E+01
   O    0.428030E+01  0.725274E+01 -0.840389E+01
   O    0.841685E+01 -0.436113E-01 -0.861498E+01
   O    0.124692E+02  0.715221E+01 -0.903980E+01
   O    0.165969E+02 -0.158654E+00 -0.830754E+01
   O   -0.183694E+00  0.969090E+01 -0.719695E+01
   O    0.397887E+01  0.232368E+01 -0.681051E+01
   O    0.858600E+01  0.965094E+01 -0.682273E+01
   O    0.125603E+02  0.238309E+01 -0.670488E+01
   O   -0.544601E+00 -0.420609E+00 -0.133708E+02
   O    0.440102E+01  0.742833E+01 -0.137164E+02
   O    0.842565E+01  0.144513E-01 -0.136329E+02
   O    0.121833E+02  0.713481E+01 -0.145496E+02
   O    0.382665E+01  0.235481E+01 -0.139532E+02
   O    0.827943E+01  0.101149E+02 -0.163476E+02
   O    0.125329E+02  0.218570E+01 -0.160069E+02
   O    0.168335E+02  0.944957E+01 -0.143380E+02
   O    0.383163E+01  0.784639E+01 -0.197508E+02
   O    0.793527E+01 -0.657036E-01 -0.230354E+02
   O    0.118885E+02  0.671256E+01 -0.227310E+02
   O    0.172021E+02  0.506853E+00 -0.231756E+02
   O   -0.369799E+00  0.930820E+01 -0.234342E+02
   O    0.412088E+01  0.246691E+01 -0.190829E+02
   O    0.816263E+01  0.100876E+02 -0.219343E+02
   O    0.126415E+02  0.165939E+01 -0.210947E+02
   H    0.158053E+01  0.777030E+00 -0.615741E+00
   H    0.101349E+01  0.609887E+00 -0.136132E+02
   H    0.295433E-02 -0.174804E+01 -0.635311E+00
   H   -0.320957E+00 -0.200415E+01 -0.143969E+02
   H    0.409538E+01  0.747239E+01  0.182080E+01
   H    0.449351E+01  0.762299E+01 -0.118706E+02
   H    0.263941E+01  0.814680E+01 -0.681465E+00
   H    0.274098E+01  0.817016E+01 -0.141897E+02
   H    0.100102E+02  0.916500E+00 -0.623627E+00
   H    0.982207E+01  0.832598E+00 -0.145990E+02
   H    0.703605E+01  0.919996E+00 -0.686878E+00
   H    0.685374E+01  0.100312E+01 -0.138837E+02
   H    0.126555E+02  0.722834E+01  0.182702E+01
   H    0.121280E+02  0.702454E+01 -0.126965E+02
   H    0.126852E+02  0.551011E+01 -0.665021E+00
   H    0.123271E+02  0.535587E+01 -0.151826E+02
   H    0.421851E+01  0.243526E+01 -0.362234E+01
   H    0.382764E+01  0.225861E+01 -0.158333E+02
   H    0.434800E+01  0.422513E+01 -0.119546E+01
   H    0.396446E+01  0.423069E+01 -0.136939E+02
   H    0.694714E+01  0.871016E+01 -0.113223E+01
   H    0.677200E+01  0.916570E+01 -0.157926E+02
   H    0.995458E+01  0.865760E+01 -0.102494E+01
   H    0.971274E+01  0.902918E+01 -0.158122E+02
   H    0.126648E+02  0.260576E+01 -0.365650E+01
   H    0.126353E+02  0.188395E+01 -0.178750E+02
   H    0.142630E+02  0.176495E+01 -0.119721E+01
   H    0.139745E+02  0.128942E+01 -0.152125E+02
   H    0.153671E+02  0.871276E+01 -0.111388E+01
   H    0.151700E+02  0.870562E+01 -0.147042E+02
   H    0.169513E+02  0.112617E+02 -0.120529E+01
   H    0.166825E+02  0.112966E+02 -0.143418E+02
   H   -0.186080E+00  0.967497E+01 -0.534322E+01
   H   -0.410716E+00  0.111769E+02 -0.235014E+02
   H   -0.170693E+00  0.115036E+02 -0.772370E+01
   H    0.606586E+00  0.869850E+01 -0.248594E+02
   H    0.241458E+01  0.149908E+01 -0.745774E+01
   H    0.278675E+01  0.175538E+01 -0.201536E+02
   H    0.400545E+01  0.408502E+01 -0.747655E+01
   H    0.410033E+01  0.431163E+01 -0.194638E+02
   H    0.869216E+01  0.953273E+01 -0.496001E+01
   H    0.839309E+01  0.103335E+02 -0.201056E+02
   H    0.100559E+02  0.872566E+01 -0.757565E+01
   H    0.944654E+01  0.876504E+01 -0.223573E+02
   H    0.110200E+02  0.152522E+01 -0.737847E+01
   H    0.112050E+02  0.835252E+00 -0.219509E+02
   H    0.140384E+02  0.135637E+01 -0.730830E+01
   H    0.142191E+02  0.119371E+01 -0.220024E+02
   H    0.578777E+01  0.817933E+01 -0.778715E+01
   H    0.517532E+01  0.854101E+01 -0.208405E+02
   H    0.275644E+01  0.826658E+01 -0.801262E+01
   H    0.224952E+01  0.825531E+01 -0.206219E+02
   H    0.851028E+01  0.801689E-02 -0.105254E+02
   H    0.704752E+01  0.853268E+00 -0.244147E+02
   H    0.681312E+01  0.785612E+00 -0.813077E+01
   H    0.700809E+01  0.491320E+00 -0.215355E+02
   H    0.140548E+02  0.803540E+01 -0.859465E+01
   H    0.135749E+02  0.747089E+01 -0.228574E+02
   H    0.126118E+02  0.543782E+01 -0.830772E+01
   H    0.120930E+02  0.495909E+01 -0.221546E+02
   H    0.164613E+02 -0.340182E+00 -0.101937E+02
   H    0.183449E+02  0.123088E+01 -0.244582E+02
   H    0.167906E+02 -0.192736E+01 -0.769333E+01
   H    0.173328E+02 -0.135460E+01 -0.231944E+02
K_POINTS {automatic}
2 2 1 0 0 0



For  diagonalization = 'david' the calculation is not proceeding at all
after

Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta=0.20
     Davidson diagonalization with overlap
------------------------------------------------------------------------------------------------------------------------------------------------------


Even for diagonalization = 'cg', the 1st iteration goes fine ....... But
from second iteration onwards, it says certain eigenvalues not converged and
finally it crashes.

When I changed the occupations to smearing, then also am not overcoming the
problem.

Can you please take a look at this and let me know the reason ??

thanking you in anticipation,

Regards,

Somesh
-- 
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
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