[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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