[Pw_forum] Hg pseudopotential Convertion problem and External Electric Field Convergence

[joaquin peralta]

Dear QE - Forum

I have two problems(one problem and a question)

First, when i tray to convert the psuedopotential of the mercury using
fhi2upf i obtain the next error :

Input file > hg.optgga1.fhi
read_fhi: assuming abinit format
read_fhi: error reading core charge

Now the question I'm using a aluminum surface and apply an external electric
field, I'm using :

  1 &CONTROL
  2    calculation           = 'scf'
  3    restart_mode          = 'from_scratch'
  4    prefix                = 'altop-19447-11'
  5    tstress               = .true.
  6    tprnfor               = .true.
  7    wfcdir                = '/scratch/users/jperalta/'
  8    pseudo_dir            = '/lustre/jperalta/pseudo/'
  9    outdir                = './restore'
 10    tefield               = .true.
 11    dipfield              = .true.
 12 /
 13 &SYSTEM
 14    ibrav                 = 0
 15    celldm(1)             = 1.0
 16    ecutwfc               = 25
 17    ecutrho               = 300
 18    degauss               = 0.001
 19    occupations           = 'smearing'
 20    smearing              = 'mv'
21    nat                   = 21
 22    ntyp                  = 1
 23    nspin                 = 2
 24    starting_magnetization= 0.1
 25    edir                  = 3
 26    emaxpos               = 0.5
 27    eopreg                = 0.1
 28    eamp                  = 0.019447
 29 /
 30 &ELECTRONS
 31    conv_thr              = 1D-7
 32 /
 33 ATOMIC_SPECIES
 34 Al  26.982 Al.pbe-sp-van.UPF
 35 ATOMIC_POSITIONS (angstrom)
 36 Al   1.431714   0.826601   0.000000

The surface is located at bottom(z=0) no in center of the cell, but when i
run sometimes the convergence is very difficult to obtain, i don't know if
is frequent obtain convergence in more that 100 steps or maybe my settings
are wrong and I don't put the electric field correctly.

Thanks in advance

PhD Joaquin Peralta C
Actual PostDoc in
Materials Science and Engineering
Iowa State University.

-- 
----------------------------------------------------
Group of NanoMaterials
----------------------------------------------------
http://www.gnm.cl
----------------------------------------------------
Joaquín Andrés Peralta Camposano
----------------------------------------------------
http://zeth.ciencias.uchile.cl/~jperalta

In a world without frontiers,
who needs Gates and Win.
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