[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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