[Pw_forum] a question about a calculation on a relatively large system
Peter Winey
peterwiney at gmail.com
Tue Jan 16 17:19:12 CET 2007
Thanks for the heads-up! The system is a molecular crystal. I monitored the
memory usage, which was fine.
My input file is like the following:
&control
calculation='relax'
restart_mode='from_scratch',
wf_collect=.true.,
prefix='pwscf',
pseudo_dir = '/home/winey/pseudo',
outdir='.',
forc_conv_thr = 0.001
tprnfor=.true.
/
&system
ibrav = 8
celldm(1) = 16.223
celldm(2) = 3.2124
celldm(3) = 1.1942
nat=248, ntyp=2,
ecutwfc = 30.0,
occupations='fixed',
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.3
/
&ions
upscale=10
/
ATOMIC_SPECIES
C 12.0107 C.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
K_POINTS {gamma}
ATOMIC_POSITIONS {crystal}
C ....
...
H ...
...
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