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

Peter Winey peterwiney at gmail.com
Wed Jan 31 22:49:04 CET 2007


Dear all,

Thanks a lot for all the expert advice! I tried cpv on my system and it
worked fine!

Well, I am still curious why pw.x did not work. It would be useful
to identify whether
or not it is due to the system size.

A couple of things that I have tested:
1. Using "restart_mode='restart' ", the run stopped at the same point.
2. Using smaller ecutwfc did not help either.
3. Runing the job on an SGI and a PC cluster, no difference found

In this case, I am not sure what to try next. The pw.x input file is as
follows (sorry about
its length). If someone can have a quick test run on it, I would really
appreciate it.

---------------pw.x input file-------------------------------
relax
CxHy
&control
    calculation='relax'
    restart_mode='from_scratch',
    wf_collect=.true.,
    prefix='pwscf',
    pseudo_dir = '/usr/local/src/espresso-3.0/pseudo',
    outdir='.',
    forc_conv_thr = 0.001
   tprnfor=.true.
   nstep =5000
 /
 &system
                       ibrav = 8
                   celldm(1) = 16.1666058323
                   celldm(2) = 3.06639392168
                   celldm(3) = 1.29421390999
    nat=248, ntyp=2,
    ecutwfc = 30.0,
    occupations='fixed',
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
 &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 0.9217 0.25 0.3256
C 0.5783 0.75 0.8256
C 0.0783 0.75 0.6744
C 0.4217 0.25 0.1744
C 0.0044 0.25 0.4345
C 0.4956 0.75 0.9345
C 0.9956 0.75 0.5655
C 0.5044 0.25 0.0655
C 0.0674 0.20162 0.4754
C 0.4326 0.79838 0.9754
C 0.9326 0.70162 0.5246
C 0.5674 0.29838 0.0246
C 0.9326 0.79838 0.5246
C 0.5674 0.20162 0.0246
C 0.0674 0.29838 0.4754
C 0.4326 0.70162 0.9754
C 0.068 0.15944 0.39951
C 0.432 0.84056 0.89951
C 0.932 0.65944 0.60049
C 0.568 0.34056 0.10049
C 0.932 0.84056 0.60049
C 0.568 0.15944 0.10049
C 0.068 0.34056 0.39951
C 0.432 0.65944 0.89951
C 0.0046 0.16377 0.2802
C 0.4954 0.83623 0.7802
C 0.9954 0.66377 0.7198
C 0.5046 0.33623 0.2198
C 0.9954 0.83623 0.7198
C 0.5046 0.16377 0.2198
C 0.0046 0.33623 0.2802
C 0.4954 0.66377 0.7802
C 0.9221 0.20631 0.2476
C 0.5779 0.79369 0.7476
C 0.0779 0.70631 0.7524
C 0.4221 0.29369 0.2524
C 0.0779 0.79369 0.7524
C 0.4221 0.20631 0.2524
C 0.9221 0.29369 0.2476
C 0.5779 0.70631 0.7476
C 0.0866 0.13154 0.1954
C 0.4134 0.86846 0.6954
C 0.9134 0.63154 0.8046
C 0.5866 0.36846 0.3046
C 0.9134 0.86846 0.8046
C 0.5866 0.13154 0.3046
C 0.0866 0.36846 0.1954
C 0.4134 0.63154 0.6954
C 0.0975 0.14886 0.0763
C 0.4025 0.85114 0.5763
C 0.9025 0.64886 0.9237
C 0.5975 0.35114 0.4237
C 0.9025 0.85114 0.9237
C 0.5975 0.14886 0.4237
C 0.0975 0.35114 0.0763
C 0.4025 0.64886 0.5763
C 0.0252 0.19708 0.0455
C 0.4748 0.80292 0.5455
C 0.9748 0.69708 0.9545
C 0.5252 0.30292 0.4545
C 0.9748 0.80292 0.9545
C 0.5252 0.19708 0.4545
C 0.0252 0.30292 0.0455
C 0.4748 0.69708 0.5455
C 0.93 0.22297 0.12521
C 0.57 0.77703 0.62521
C 0.07 0.72297 0.87479
C 0.43 0.27703 0.37479
C 0.07 0.77703 0.87479
C 0.43 0.22297 0.37479
C 0.93 0.27703 0.12521
C 0.57 0.72297 0.62521
C 0.1108 0.22313 0.95068
C 0.3892 0.77687 0.45068
C 0.8892 0.72313 0.04932
C 0.6108 0.27687 0.54932
C 0.8892 0.77687 0.04932
C 0.6108 0.22313 0.54932
C 0.1108 0.27687 0.95068
C 0.3892 0.72313 0.45068
C 0.1646 0.11297 0.39613
C 0.3354 0.88703 0.89613
C 0.8354 0.61297 0.60387
C 0.6646 0.38703 0.10387
C 0.8354 0.88703 0.60387
C 0.6646 0.11297 0.10387
C 0.1646 0.38703 0.39613
C 0.3354 0.61297 0.89613
C 0.2393 0.08719 0.4884
C 0.2607 0.91281 0.9884
C 0.7607 0.58719 0.5116
C 0.7393 0.41281 0.0116
C 0.7607 0.91281 0.5116
C 0.7393 0.08719 0.0116
C 0.2393 0.41281 0.4884
C 0.2607 0.58719 0.9884
C 0.3266 0.04374 0.4613
C 0.1734 0.95626 0.9613
C 0.6734 0.54374 0.5387
C 0.8266 0.45626 0.0387
C 0.6734 0.95626 0.5387
C 0.8266 0.04374 0.0387
C 0.3266 0.45626 0.4613
C 0.1734 0.54374 0.9613
C 0.3386 0.0266 0.3431
C 0.1614 0.9734 0.8431
C 0.6614 0.5266 0.6569
C 0.8386 0.4734 0.1569
C 0.6614 0.9734 0.6569
C 0.8386 0.0266 0.1569
C 0.3386 0.4734 0.3431
C 0.1614 0.5266 0.8431
C 0.2643 0.05242 0.2492
C 0.2357 0.94758 0.7492
C 0.7357 0.55242 0.7508
C 0.7643 0.44758 0.2508
C 0.7357 0.94758 0.7508
C 0.7643 0.05242 0.2508
C 0.2643 0.44758 0.2492
C 0.2357 0.55242 0.7492
C 0.177 0.09588 0.2738
C 0.323 0.90412 0.7738
C 0.823 0.59588 0.7262
C 0.677 0.40412 0.2262
C 0.823 0.90412 0.7262
C 0.677 0.09588 0.2262
C 0.177 0.40412 0.2738
C 0.323 0.59588 0.7738
C 0.2052 0.1385 0.9741
C 0.2948 0.8615 0.4741
C 0.7948 0.6385 0.0259
C 0.7052 0.3615 0.5259
C 0.7948 0.8615 0.0259
C 0.7052 0.1385 0.5259
C 0.2052 0.3615 0.9741
C 0.2948 0.6385 0.4741
C 0.2871 0.09507 0.9432
C 0.2129 0.90493 0.4432
C 0.7129 0.59507 0.0568
C 0.7871 0.40493 0.5568
C 0.7129 0.90493 0.0568
C 0.7871 0.09507 0.5568
C 0.2871 0.40493 0.9432
C 0.2129 0.59507 0.4432
C 0.3808 0.09512 0.8396
C 0.1192 0.90488 0.3396
C 0.6192 0.59512 0.1604
C 0.8808 0.40488 0.6604
C 0.6192 0.90488 0.1604
C 0.8808 0.09512 0.6604
C 0.3808 0.40488 0.8396
C 0.1192 0.59512 0.3396
C 0.3916 0.13816 0.7686
C 0.1084 0.86184 0.2686
C 0.6084 0.63816 0.2314
C 0.8916 0.36184 0.7314
C 0.6084 0.86184 0.2314
C 0.8916 0.13816 0.7314
C 0.3916 0.36184 0.7686
C 0.1084 0.63816 0.2686
C 0.3093 0.18228 0.7974
C 0.1907 0.81772 0.2974
C 0.6907 0.68228 0.2026
C 0.8093 0.31772 0.7026
C 0.6907 0.81772 0.2026
C 0.8093 0.18228 0.7026
C 0.3093 0.31772 0.7974
C 0.1907 0.68228 0.2974
C 0.2145 0.18316 0.89954
C 0.2855 0.81684 0.39954
C 0.7855 0.68316 0.10046
C 0.7145 0.31684 0.60046
C 0.7855 0.81684 0.10046
C 0.7145 0.18316 0.60046
C 0.2145 0.31684 0.89954
C 0.2855 0.68316 0.39954
H 0.1087 0.1988 0.5547
H 0.3913 0.8012 0.0547
H 0.8913 0.6988 0.4453
H 0.6087 0.3012 0.9453
H 0.8913 0.8012 0.4453
H 0.6087 0.1988 0.9453
H 0.1087 0.3012 0.5547
H 0.3913 0.6988 0.0547
H 0.2312 0.0989 0.5694
H 0.2688 0.9011 0.0694
H 0.7688 0.5989 0.4306
H 0.7312 0.4011 0.9306
H 0.7688 0.9011 0.4306
H 0.7312 0.0989 0.9306
H 0.2312 0.4011 0.5694
H 0.2688 0.5989 0.0694
H 0.3783 0.0258 0.5242
H 0.1217 0.9742 0.0242
H 0.6217 0.5258 0.4758
H 0.8783 0.4742 0.9758
H 0.6217 0.9742 0.4758
H 0.8783 0.0258 0.9758
H 0.3783 0.4742 0.5242
H 0.1217 0.5258 0.0242
H 0.3981 0.9969 0.3259
H 0.1019 0.0031 0.8259
H 0.6019 0.4969 0.6741
H 0.8981 0.5031 0.1741
H 0.6019 0.0031 0.6741
H 0.8981 0.9969 0.1741
H 0.3981 0.5031 0.3259
H 0.1019 0.4969 0.8259
H 0.2733 0.0403 0.1686
H 0.2267 0.9597 0.6686
H 0.7267 0.5403 0.8314
H 0.7733 0.4597 0.3314
H 0.7267 0.9597 0.8314
H 0.7733 0.0403 0.3314
H 0.2733 0.4597 0.1686
H 0.2267 0.5403 0.6686
H 0.28 0.0654 0.9919
H 0.22 0.9346 0.4919
H 0.72 0.5654 0.0081
H 0.78 0.4346 0.5081
H 0.72 0.9346 0.0081
H 0.78 0.0654 0.5081
H 0.28 0.4346 0.9919
H 0.22 0.5654 0.4919
H 0.4373 0.0653 0.8181
H 0.0627 0.9347 0.3181
H 0.5627 0.5653 0.1819
H 0.9373 0.4347 0.6819
H 0.5627 0.9347 0.1819
H 0.9373 0.0653 0.6819
H 0.4373 0.4347 0.8181
H 0.0627 0.5653 0.3181
H 0.4562 0.1377 0.6988
H 0.0438 0.8623 0.1988
H 0.5438 0.6377 0.3012
H 0.9562 0.3623 0.8012
H 0.5438 0.8623 0.3012
H 0.9562 0.1377 0.8012
H 0.4562 0.3623 0.6988
H 0.0438 0.6377 0.1988
H 0.3178 0.2116 0.7476
H 0.1822 0.7884 0.2476
H 0.6822 0.7116 0.2524
H 0.8178 0.2884 0.7524
H 0.6822 0.7884 0.2524
H 0.8178 0.2116 0.7524
H 0.3178 0.2884 0.7476
H 0.1822 0.7116 0.2476
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