[Pw_forum] Restart problem in espresso4.0cvs3
Zheng Bing
zhengb at ictp.it
Wed Apr 30 12:04:41 CEST 2008
Good morning.
I am testing espresso4.0cvs3 and I met some problems when I
tried to restart the calculation.
The error information is:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 1
from read_config_from_file : error # 1
problems in reading file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The input is:
cat >! bmo.in <<***
BMO
cubic
&control
calculation='scf'
pseudo_dir = '$pseudi',
outdir='$workdir',
prefix='bmo_000_f'
disk_io='high'
verbosity='high'
tprnfor=.true.
restart_mode='restart',
/
&system
ibrav=0,
celldm(1)=7.3894,
nat=5,
ntyp=3,
nbnd=30,
ecutwfc=35.0,
ecutrho=350.0,
occupations='smearing',
smearing='gaussian',
degauss=0.01,
starting_magnetization(2)=1.0,
nspin=2,
/
&electrons
conv_thr = 1.0d-7
/
&ions
/
ATOMIC_SPECIES
Bi 70.00 Bi.pbe-d-mt.UPF
Mn 70.00 Mn.pbe-sp-van.UPF
O 70.00 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS
Bi .00 .00 .00
Mn .50 .50 .50
O .50 .50 .00
O .50 .00 .50
O .00 .50 .50
K_POINTS (automatic)
24 24 24 0 0 0
CELL_PARAMETERS {cubic}
1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
***
$exec/pw.x -procs 4 -nodes 1 -tasks_per_node 4 < bmo.in >> ./bmo.out
------------------------------------------------------------------------------
It didn't happen when I used espresso4.0cvs01.
Does anybody tell me why?
Thanks in advance!
Best,
ZHENG Bing -
International Center for Theoretical
Physics(ICTP) -
Strada Costiera 11 -
34014 Trieste, ITALY
E-mail: zhengb at ictp.it -
Tel : +39 040 224 0459 -
Fax : +39 040 224 163 -
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