[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 ===


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