[Pw_forum] Problem relaxing cluster

Lucas Fernandez Seivane quevedin at gmail.com
Wed Feb 15 19:17:07 CET 2006


Hi to all

I am trying to relax a system of 2 atoms, but each time I do it I get
 IOS = 39

2
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     i/o error in davcio
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

the input is
Pt
Pt
 &control
    calculation = 'relax'
    restart_mode='from_scratch',
    prefix='Pt.relax',
    tprnfor = .true.
    pseudo_dir = '/home/quevedin/espresso-3.0/pseudo/',
 /
 &system
    ibrav     = 1,
    celldm(1) = 25.D0,
    nat=  2, ntyp= 1,
    lspinorb=.true.,
    noncolin=.true.,
    starting_magnetization(1)=1.0,
    angle1(1)=90.0
    angle2(1)= 0.0
    starting_magnetization(2)=1.0,
    angle1(2)=90.0
    angle2(2)= 0.0
    ecutwfc =25.0,
    ecutrho =250.0,
    nosym=.true.,
 /
 &electrons
    mixing_beta = 0.7,
    conv_thr =  1.0d-8
 /
 &IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
 /
ATOMIC_SPECIES
Pt  79.90    Ptrel.RRKJ3.UPF
ATOMIC_POSITIONS {angstrom}
Pt   0.00000000  0.00000000   0.0000
Pt   2.28134450  0.00000000   0.0
K_POINTS
1
0.0 0.0 0.0 1.0


May somebody have this happened to before? I use ifort9 + mkl 8.0.1 on x86_64
thanks to all

P.S.: I know that the ecuts may be a bit low, but I wanted to check if
it was some kind of problem related to these parameters



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