[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150415/de87943f/attachment.html>
More information about the users
mailing list