[Pw_forum] CO/Cu(100) phonon calculation problem.

Alcantara Ortigoza, Marisol alcantar at phys.ksu.edu
Tue Aug 23 22:44:01 CEST 2005


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
> -0.49791  )
>        13        Cu  63.5460   tau(13) = (   
> 0.00000    0.00000
> -0.99695  )
>        14        Cu  63.5460   tau(14) = (   
> 0.50000    0.50000
> -0.99696  )
>        15        Cu  63.5460   tau(15) = (   
> 0.50000    0.00000
> -1.48473  )
>        16        Cu  63.5460   tau(16) = (   
> 0.00000    0.50000
> -1.49940  )
>        17        C   12.0107   tau(17) = (   
> 0.00000    0.50000
> -2.01237  )
>        18        O   15.9994   tau(18) = (   
> 0.00000    0.50000
> -2.33471  )
> 
>      Computing dynamical matrix for
>                     q = (    0.50000    0.00000   
> 0.00000 )
> 
>       9 Sym.Ops. (with q -> -q+G )
> 
> 
>      G cutoff =  684.2027  (  37464 G-vectors)    
> FFT grid: ( 54,
> 54,432)
>      G cutoff =  228.0676  (   7215 G-vectors) 
> smooth grid: ( 32,
> 32,243)
>      number of k points=   72  gaussian broad.
> (ryd)=  0.0147     ngauss
> =   1
>                        cart. coord. in units 2pi/a_0
> 
=== message truncated ===


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