[Pw_forum] a question about a calculation on a relatively large system

[Peter Winey]

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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