[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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