[Pw_forum] CO/Cu(100) phonon calculation problem.
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Tue Aug 23 23:04:58 CEST 2005
But you can take more CPUs. Though it depends on your
computer facilities, and in this case there is a
dilemma:
more CPU (and time) ==> more time in queue.
Bests,
Eyvaz
--- "Alcantara Ortigoza, Marisol"
<alcantar at phys.ksu.edu> wrote:
> Thanks for replying. Well, then I'm hopeless because
> we are not allowed
> to run jobs for more than 24 hours and this one
> takes about 115 hours...
> Thanks.
>
> -----Original Message-----
> From: pw_forum-admin at pwscf.org
> [mailto:pw_forum-admin at pwscf.org] On
> Behalf Of Eyvaz Isaev
> Sent: Tuesday, August 23, 2005 2:25 PM
> To: pw_forum at pwscf.org
> Subject: RE: [Pw_forum] CO/Cu(100) phonon
> calculation problem.
>
>
> Hi,
>
> Sorry for interfiering. Presumably Paolo has some
> strong arguments against my suggetion, but in my
> experience phonon calculations were never succesfull
> from restart.
>
> So, it is much safer to wait in a queue rather than
> getting unpredicetable results from restart.
>
> Bests,
> Eyvaz.
>
> --- "Alcantara Ortigoza, Marisol"
> <alcantar at phys.ksu.edu> wrote:
>
> > Sorry for the delay. I've been waiting for the
> > approval of the forum
> > since the files are too large, but it is taking
> too
> > long.
> > Yes. The run was interrupted because the available
> > time, specified by
> > the time_max variable, was over. I have to run the
> > calcualtion in
> > several steps because we are not allowed to run
> > things for more than 24
> > hours. Even these jobs (24 hours) are taking now
> up
> > to 3 days to start
> > so I have to run the calculation for 4 horus or so
> > and restart, etc.
> > Below, you'll find the first and the last two
> output
> > files. I cut some
> > parts that are repeated in each file to make it
> > smaller.
> >
> > Thanks . Marisol
> >
> > ----------output 1-------------
> >
> > Program PHONON v.2.1.3 starts ...
> > Today is 18Aug2005 at 13:32:17
> >
> > Parallel version (MPI)
> >
> > Number of processors in use: 16
> > R & G space division: nprocp = 16
> >
> > Ultrasoft (Vanderbilt) Pseudopotentials
> >
> > Reading file co_cu100.save ...
> > read complete
> >
> > Reading file co_cu100.save ...
> > read complete
> >
> > Planes per process (thick) : nr3 =432 npp =
> 27
> > ncplane = 2916
> >
> > Planes per process (smooth): nr3s=243 npps=
> 16 ncplanes= 1024
> >
> > Proc/ planes cols G planes cols G
> > columns G
> > Pool (dense grid) (smooth grid)
> > (wavefct grid)
> > 1 27 134 37464 16 45 7215 15
> > 1329
> > 2 27 134 37464 16 45 7221 15
> > 1329
> > 3 27 135 37487 16 45 7225 15
> > 1329
> > 4 27 134 37454 15 45 7229 15
> > 1329
> > 5 27 134 37468 15 45 7225 15
> > 1329
> > 6 27 134 37468 15 45 7225 14
> > 1316
> > 7 27 134 37464 15 45 7211 14
> > 1316
> > 8 27 134 37464 15 44 7202 15
> > 1321
> > 9 27 134 37464 15 44 7210 15
> > 1317
> > 10 27 134 37464 15 44 7190 14
> > 1322
> > 11 27 134 37464 15 45 7211 15
> > 1321
> > 12 27 134 37462 15 45 7215 14
> > 1322
> > 13 27 134 37462 15 45 7217 14
> > 1322
> > 14 27 134 37462 15 45 7215 14
> > 1322
> > 15 27 134 37462 15 45 7213 14
> > 1320
> > 16 27 134 37462 15 45 7229 15
> > 1325
> > 0 432 2145 599435 243 717 115453 233
> > 21169
> >
> >
> > nbndx = 104 nbnd = 104 natomwfc =
> > 100 npwx = 1013
> > nelec = 174.00 nkb = 214 ngl =
> > 6742
> >
> > Phonons of COCu atX
> >
> > crystal is
> >
> > bravais-lattice index = 6
> > lattice parameter (a_0) = 6.7096
> a.u.
> > unit-cell volume = 2416.4615
> > (a.u.)^3
> > number of atoms/cell = 18
> > number of atomic types = 3
> > kinetic-energy cut-off = 50.0000 Ry
> > charge density cut-off = 600.0000 Ry
> > convergence threshold = 1.0E-16
> > beta = 0.1000
> > number of iterations used = 4
> >
> > celldm(1)= 6.70960 celldm(2)= 0.00000
> > celldm(3)= 8.00000
> > celldm(4)= 0.00000 celldm(5)= 0.00000
> > celldm(6)= 0.00000
> >
> > crystal axes: (cart. coord. in units of a_0)
> > a(1) = ( 1.0000 0.0000 0.0000 )
> > a(2) = ( 0.0000 1.0000 0.0000 )
> > a(3) = ( 0.0000 0.0000 8.0000 )
> >
> > reciprocal axes: (cart. coord. in units 2
> > pi/a_0)
> > b(1) = ( 1.0000 0.0000 0.0000 )
> > b(2) = ( 0.0000 1.0000 0.0000 )
> > b(3) = ( 0.0000 0.0000 0.1250 )
> >
> >
> > Atoms inside the unit cell:
> >
> > Cartesian axes
> >
> > site n. atom mass positions
> > (a_0 units)
> > 1 O 15.9994 tau( 1) = (
> > 0.00000 0.50000
> > 2.33471 )
> > 2 C 12.0107 tau( 2) = (
> > 0.00000 0.50000
> > 2.01237 )
> > 3 Cu 63.5460 tau( 3) = (
> > 0.00000 0.50000
> > 1.49940 )
> > 4 Cu 63.5460 tau( 4) = (
> > 0.50000 0.00000
> > 1.48473 )
> > 5 Cu 63.5460 tau( 5) = (
> > 0.50000 0.50000
> > 0.99696 )
> > 6 Cu 63.5460 tau( 6) = (
> > 0.00000 0.00000
> > 0.99695 )
> > 7 Cu 63.5460 tau( 7) = (
> > 0.00000 0.50000
> > 0.49791 )
> > 8 Cu 63.5460 tau( 8) = (
> > 0.50000 0.00000
> > 0.49377 )
> > 9 Cu 63.5460 tau( 9) = (
> > 0.00000 0.00000
> > 0.00000 )
> > 10 Cu 63.5460 tau(10) = (
> > 0.50000 0.50000
> > 0.00000 )
> > 11 Cu 63.5460 tau(11) = (
> > 0.50000 0.00000
> > -0.49377 )
> > 12 Cu 63.5460 tau(12) = (
> > 0.00000 0.50000
>
=== message truncated ===
__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
http://mail.yahoo.com
More information about the users
mailing list