[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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