[Pw_forum] extending a previous run

adwait mevada adwait.mevada at gmail.com
Wed Apr 15 18:29:16 CEST 2015


Dear All QE-users,
I have simulated a 10ps run of mg7zn3 system using pw.x
I would like to continue the run from the previous run for
another 5ps but I always get error stating the
  directory not found
also
 RECOVER from restart file failed: file not found

searching the forum i understood that i can restart only if
the run stops cleanly
  for that the options are using prefix.EXIT file
  or
  using max_iterations

if i create a prefix.EXIT file the run stops immediately,
so i do not understand how that can be useful to me

for max_iterations, it will work till the given iterations
have been computed, but none for extending the previous
run.

based on the following link,
  i tried startingpot='file' and startingwfc='file' with
restart_mode='restart'
but still i got
 RECOVER from restart file failed: file not found
and later
  Error in routine rdiaghg (139):
     S matrix not positive definite

http://qe-forge.org/pipermail/pw_forum/2009-April/087092.html

where am i going wrong?

Is it possible to extend a previous run in pw.x?

my input file is as follows:
 &control
    calculation='md'       ! md, specifically Born-Oppenheimer MD
    restart_mode='restart',
    dt=20,                 ! timestep, rydberg/atomic unit of time
    nstep=10000,           ! no of steps in MD run
    disk_io='high'
    prefix='berendsen-fd-10ps'
 /
 &system
    ibrav= 2, celldm(1)=30, nat=  10, ntyp= 2,
    ecutwfc = 30, nosym=.true.
    occupations='smearing', smearing='fd', degauss=0.02
 /
 &electrons
    electron_maxstep = 200
    conv_thr =  1.0d-8
    mixing_beta = 0.7
    startingpot='file'
    startingwfc='file'
 /
 &ions
    ion_dynamics='verlet'
   pot_extrapolation='second-order'
    wfc_extrapolation='second-order'
    ion_temperature="berendsen"
    tempw=500, nraise=10
 /
ATOMIC_SPECIES
 Zn  65.38   Zn.pw91-n-van.UPF
 Mg  24.305  Mg.pw91-np-van.UPF
ATOMIC_POSITIONS alat
Mg       0.034308680   0.115367507   0.068399314
Mg       0.358999462  -0.032803152   0.019554243
Mg      -0.002619457   0.305581653   0.032792757
Mg       0.660325320   0.461864406   0.024558979
Mg       0.027927515  -0.020114596   0.624013768
Mg       0.245619843  -0.022260474   0.825669484
Mg      -0.006549893   0.947939260   0.179629588
Zn       0.518669959   0.461130535   0.451741614
Zn       0.255643233   0.281816920   0.236304480
Zn       0.707675339   0.701477941   0.737335773
K_POINTS gamma           ! gamma point only

-- 
-Adwait Mevada
Ph.D. Student,
Gujarat University,
Ahmedabad, Gujarat,India.
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