[Pw_forum] time requirement

Rudra Banerjee bnrj.rudra at yahoo.com
Mon Jan 7 06:38:16 CET 2008


dear friends,
i am running a serial version of PW to "relax" a hexamer water system. the input file is as follows:
&CONTROL
                 calculation = 'relax' ,
                restart_mode = 'restart' ,
                      outdir = '.' ,
                  pseudo_dir = '../.../pseudo' ,
                      prefix = 'cage' ,
               etot_conv_thr = 1.0d-5 ,
               forc_conv_thr = 1.0d-4 ,
                       nstep = 100 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 14,
                   celldm(1) = 35,
                   celldm(2) = 1,
                   celldm(3) = 1,
                   celldm(4) = 0,
                   celldm(5) = 0,
                   celldm(6) = 0,
                         nat = 18,
                        ntyp = 2,
                     ecutwfc = 60 ,
 /
 &ELECTRONS
                    conv_thr = 1.0d-10 ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
              upscale = 30.D0 ,
        trust_radius_max = 5.0D-1 ,
        trust_radius_min = 1.0D-10,
 /
ATOMIC_SPECIES
    O   15.99000  O.BLYP.UPF 
    H    1.00000  H.fpmd.UPF 
ATOMIC_POSITIONS bohr 
O  0.142792E+01  0.953864E+00 -0.299480E+01 
O  0.135714E+01 -0.989754E+00  0.323666E+01 
O  0..545197E+01  0.207639E+00  0.259525E+00 
O -0.149447E+01 -0.319790E+01 -0..936634E+00 
O -0.527540E+01  0.110780E+00 -0.142466E+00 
O -0.121084E+01  0.316178E+01  0.559056E+00 
H  0.560581E+00 -0.689438E+00 -0.282064E+01 
H  0.309141E+01  0.671706E+00 -0.214783E+01 
H  0.511241E+00  0.642082E+00  0.293278E+01 
H  0.443415E+00 -0.213926E+01  0.208483E+01 
H  0.420832E+01 -0.380599E+00  0.156283E+01 
H  0.673616E+01 -0.110545E+01  0.154498E+00 
H -0.311128E+01 -0.222598E+01 -0.679627E+00 
H -0.197729E+01 -0.486806E+01 -0.153807E+01 
H -0.625820E+01 -0.558913E-01  0.140533E+01 
H -0.403516E+01  0.150454E+01  0.192004E+00 
H -0.130885E+00  0.253414E+01 -0.930242E+00 
H -0.114494E+01  0.500035E+01  0.527176E+00 
K_POINTS automatic 
  3 3 3   1 1 1 
my machine(desktop,linux) is 3 GB ram, but yet it is using more space(SWAP) and giving only 2-3 iteration per day.
is my input somewhat inefficient? pl. let me suggest any improvement if possible
Thanks
-- 
Rudra
Have a Nice Time
http://www.bose.res..in/~rudra
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