Hi,
I am trying to compute the workfunction of graphene. I saw that someone else
has been able to compute it and get reliable numbers (). After looking at the
examples and what has been written in the forums my best guess as to the
general form of the file to run pp.x (before running average.x) is given here.
&inputPP
outdir='/workspace/junky/WFC_2/tmp',
plot_num=11
filplot = 'WFC_2.2.pot'
prefix='WFC_2'
/
&plot
iflag=3,
output_format=3,
nx=10,
ny=10,
nz =5,
/
My problem is that this is taking a really long time to run; much, much longer
than the corresponding singlepoint SCF calculation ran using the same number of
processors. At this point, the pp.x has been running for 43 hours. I can't
believe that this is normal. Here are the last couple of lines from the pp.x
output file:
Writing data to file WFC_2.2.pot
Reading data from file WFC_2.2.pot
What is a normal length of time for this to run (I am running on 48
processors)? Is my input for pp.x really screwed up? Is pp.x just sitting
there eating up computer time and not computing anything?
Thank you for your help.
Chad Junkermeier, Ph.D.
NRC Post-Doctoral Associate
Naval Research Laboratory
&CONTROL
calculation = "scf",
prefix='WFC'
restart_mode='from_scratch',
pseudo_dir = "/app/espresso/pseudo",
outdir = "/workspace/junky/WFC/tmp",
/
&SYSTEM
ibrav = 4,
celldm(1) = 9.300,
celldm(3) = 5.00000000000000000000,
nat = 8,
ntyp = 1,
ecutwfc = 300.0,
occupations = "smearing",
smearing = "methfessel-paxton",
degauss = 0.05,
/
&ELECTRONS
conv_thr = 1.D-6,
mixing_beta = 0.3,
/
ATOMIC_SPECIES
C 6.0 C.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
C 0.0 0.0 0.0
C 0.1666666666666667 0.3333333333333333 0.0
C 0.0 0.5 0.0
C 0.1666666666666667 0.8333333333333333 0.0
C 0.5 0.0 0.0
C 0.6666666666666667 0.3333333333333333 0.0
C 0.5 0.5 0.0
C 0.6666666666666667 0.8333333333333333 0.0
K_POINTS automatic
4 4 1 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20100412/54e9545b/attachment.htm
