<div>Peter,</div>
<div> </div>
<div>Are you using the most recent version of pw.x (PWSCF)?</div>
<div> </div>
<div>pw.x has special routines for the gamma point calculatiosn, so with enough processors you should be OK going up to the 1000 atoms range with ecutwfc=30 Ry.</div>
<div> </div>
<div>I don't have the most recent version of pw.x compiled. All I have the last 2.x.x. series and a CVS version from a couple of months ago. I can try running your input file on my SGI Altix. How many processors did you use?
</div>
<div> </div>
<div>I presume those are pseudopotentials from the PWSCF website.</div>
<div> </div>
<div>I can try running that input file tomorrow morning.<br><br> </div>
<div><span class="gmail_quote">On 1/31/07, <b class="gmail_sendername">Peter Winey</b> <<a href="mailto:peterwiney@gmail.com">peterwiney@gmail.com</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div><span>Dear all,</span></div>
<div><span></span> </div>
<div><span>Thanks a lot for all the expert advice! I tried cpv on my system and it worked fine!</span></div>
<div><span></span> </div>
<div><span>Well, I am still curious why pw.x did not work. It would be useful to identify whether</span></div>
<div><span>or not it </span><span>is due to the system size.</span></div>
<div><span></span> </div>
<div><span>A couple of things that I have tested:</span></div>
<div><span>1. Using "restart_mode='restart' ", the run stopped at the same point.</span></div>
<div><span>2. Using smaller ecutwfc did not h</span><span>elp either.</span></div>
<div><span>3. Runing the job on an SGI and a PC cluster, no difference found</span></div>
<div><span></span> </div>
<div><span>In this case, I am not sure what to try next. The pw.x input file is as follows </span><span>(sorry about</span></div>
<div><span>its length). </span><span>If someone can have a quick test run on it, I would really appreciate it.</span></div>
<div><span></span><span></span> </div>
<div>---------------pw.x input file-------------------------------<br>relax<br>CxHy </div>
<div><span class="q">&control<br> calculation='relax'<br> restart_mode='from_scratch',<br> wf_collect=.true.,<br> prefix='pwscf',<br></span> pseudo_dir = '/usr/local/src/espresso-
3.0/pseudo',<span class="q"><br> outdir='.',<br> forc_conv_thr = 0.001<br> tprnfor=.true.<br></span> nstep =5000<br> /<br> &system<br> ibrav = 8<br> celldm(1) =
16.1666058323<br> celldm(2) = 3.06639392168<br> celldm(3) = 1.29421390999<span class="q"><br> nat=248, ntyp=2,<br> ecutwfc = 30.0,<br> occupations='fixed', <br> /<br>
&electrons<br> conv_thr = 1.0d-8<br></span> mixing_beta = 0.7<br> / <span class="q"><br> &ions<br> upscale=10<br> /<br>ATOMIC_SPECIES<br>C 12.0107 C.pbe-van_ak.UPF<br>H 1.00794 H.pbe-van_ak.UPF<br>K_POINTS {gamma}
<br>ATOMIC_POSITIONS {crystal}<br></span>C 0.9217 0.25 0.3256<br>C 0.5783 0.75 0.8256<br>C 0.0783 0.75 0.6744<br>C 0.4217 0.25 0.1744<br>C 0.0044 0.25 0.4345<br>C 0.4956 0.75 0.9345<br>C 0.9956 0.75 0.5655<br>C 0.5044 0.25
0.0655<br>C 0.0674 0.20162 0.4754<br>C 0.4326 0.79838 0.9754<br>C 0.9326 0.70162 0.5246<br>C 0.5674 0.29838 0.0246<br>C 0.9326 0.79838 0.5246<br>C 0.5674 0.20162 0.0246<br>C 0.0674 0.29838 0.4754<br>C 0.4326 0.70162 0.9754
<br>C 0.068 0.15944 0.39951<br>C 0.432 0.84056 0.89951<br>C 0.932 0.65944 0.60049 <br>C 0.568 0.34056 0.10049<br>C 0.932 0.84056 0.60049<br>C 0.568 0.15944 0.10049<br>C 0.068 0.34056 0.39951<br>C 0.432 0.65944 0.89951<br>
C 0.0046 0.16377 0.2802<br>C 0.4954 0.83623 0.7802<br>C 0.9954 0.66377 0.7198<br>C 0.5046 0.33623 0.2198<br>C 0.9954 0.83623 0.7198<br>C 0.5046 0.16377 0.2198<br>C 0.0046 0.33623 0.2802<br>C 0.4954 0.66377 0.7802<br>C 0.9221
0.20631 0.2476<br>C 0.5779 0.79369 0.7476<br>C 0.0779 0.70631 0.7524<br>C 0.4221 0.29369 0.2524<br>C 0.0779 0.79369 0.7524<br>C 0.4221 0.20631 0.2524<br>C 0.9221 0.29369 0.2476<br>C 0.5779 0.70631 0.7476<br>C 0.0866 0.13154
0.1954<br>C 0.4134 0.86846 0.6954<br>C 0.9134 0.63154 0.8046<br>C 0.5866 0.36846 0.3046<br>C 0.9134 0.86846 0.8046<br>C 0.5866 0.13154 0.3046<br>C 0.0866 0.36846 0.1954<br>C 0.4134 0.63154 0.6954<br>C 0.0975 0.14886 0.0763
<br>C 0.4025 0.85114 0.5763<br>C 0.9025 0.64886 0.9237<br>C 0.5975 0.35114 0.4237 <br>C 0.9025 0.85114 0.9237<br>C 0.5975 0.14886 0.4237<br>C 0.0975 0.35114 0.0763<br>C 0.4025 0.64886 0.5763<br>C 0.0252 0.19708 0.0455<br>
C 0.4748 0.80292 0.5455<br>C 0.9748 0.69708 0.9545<br>C 0.5252 0.30292 0.4545<br>C 0.9748 0.80292 0.9545<br>C 0.5252 0.19708 0.4545<br>C 0.0252 0.30292 0.0455<br>C 0.4748 0.69708 0.5455<br>C 0.93 0.22297 0.12521<br>C 0.57
0.77703 0.62521<br>C 0.07 0.72297 0.87479<br>C 0.43 0.27703 0.37479<br>C 0.07 0.77703 0.87479<br>C 0.43 0.22297 0.37479<br>C 0.93 0.27703 0.12521<br>C 0.57 0.72297 0.62521<br>C 0.1108 0.22313 0.95068<br>C 0.3892 0.77687
0.45068<br>C 0.8892 0.72313 0.04932<br>C 0.6108 0.27687 0.54932<br>C 0.8892 0.77687 0.04932 <br>C 0.6108 0.22313 0.54932<br>C 0.1108 0.27687 0.95068<br>C 0.3892 0.72313 0.45068<br>C 0.1646 0.11297 0.39613<br>C 0.3354 0.88703
0.89613<br>C 0.8354 0.61297 0.60387<br>C 0.6646 0.38703 0.10387<br>C 0.8354 0.88703 0.60387 <br>C 0.6646 0.11297 0.10387<br>C 0.1646 0.38703 0.39613<br>C 0.3354 0.61297 0.89613<br>C 0.2393 0.08719 0.4884<br>C 0.2607 0.91281
0.9884<br>C 0.7607 0.58719 0.5116<br>C 0.7393 0.41281 0.0116<br>C 0.7607 0.91281 0.5116<br>C 0.7393 0.08719 0.0116<br>C 0.2393 0.41281 0.4884<br>C 0.2607 0.58719 0.9884<br>C 0.3266 0.04374 0.4613<br>C 0.1734 0.95626 0.9613
<br>C 0.6734 0.54374 0.5387<br>C 0.8266 0.45626 0.0387<br>C 0.6734 0.95626 0.5387<br>C 0.8266 0.04374 0.0387<br>C 0.3266 0.45626 0.4613<br>C 0.1734 0.54374 0.9613<br>C 0.3386 0.0266 0.3431<br>C 0.1614 0.9734 0.8431<br>C 0.6614
0.5266 0.6569<br>C 0.8386 0.4734 0.1569<br>C 0.6614 0.9734 0.6569<br>C 0.8386 0.0266 0.1569 <br>C 0.3386 0.4734 0.3431<br>C 0.1614 0.5266 0.8431<br>C 0.2643 0.05242 0.2492<br>C 0.2357 0.94758 0.7492<br>C 0.7357 0.55242 0.7508
<br>C 0.7643 0.44758 0.2508<br>C 0.7357 0.94758 0.7508<br>C 0.7643 0.05242 0.2508<br>C 0.2643 0.44758 0.2492<br>C 0.2357 0.55242 0.7492<br>C 0.177 0.09588 0.2738<br>C 0.323 0.90412 0.7738<br>C 0.823 0.59588 0.7262<br>C 0.677
0.40412 0.2262<br>C 0.823 0.90412 0.7262<br>C 0.677 0.09588 0.2262<br>C 0.177 0.40412 0.2738 <br>C 0.323 0.59588 0.7738<br>C 0.2052 0.1385 0.9741<br>C 0.2948 0.8615 0.4741<br>C 0.7948 0.6385 0.0259<br>C 0.7052 0.3615 0.5259
<br>C 0.7948 0.8615 0.0259<br>C 0.7052 0.1385 0.5259<br>C 0.2052 0.3615 0.9741<br>C 0.2948 0.6385 0.4741<br>C 0.2871 0.09507 0.9432<br>C 0.2129 0.90493 0.4432<br>C 0.7129 0.59507 0.0568<br>C 0.7871 0.40493 0.5568<br>C 0.7129
0.90493 0.0568<br>C 0.7871 0.09507 0.5568<br>C 0.2871 0.40493 0.9432<br>C 0.2129 0.59507 0.4432<br>C 0.3808 0.09512 0.8396<br>C 0.1192 0.90488 0.3396<br>C 0.6192 0.59512 0.1604<br>C 0.8808 0.40488 0.6604<br>C 0.6192 0.90488
0.1604<br>C 0.8808 0.09512 0.6604<br>C 0.3808 0.40488 0.8396<br>C 0.1192 0.59512 0.3396 <br>C 0.3916 0.13816 0.7686<br>C 0.1084 0.86184 0.2686<br>C 0.6084 0.63816 0.2314<br>C 0.8916 0.36184 0.7314<br>C 0.6084 0.86184 0.2314
<br>C 0.8916 0.13816 0.7314<br>C 0.3916 0.36184 0.7686<br>C 0.1084 0.63816 0.2686<br>C 0.3093 0.18228 0.7974<br>C 0.1907 0.81772 0.2974<br>C 0.6907 0.68228 0.2026<br>C 0.8093 0.31772 0.7026<br>C 0.6907 0.81772 0.2026<br>C
0.8093 0.18228 0.7026<br>C 0.3093 0.31772 0.7974<br>C 0.1907 0.68228 0.2974<br>C 0.2145 0.18316 0.89954<br>C 0.2855 0.81684 0.39954<br>C 0.7855 0.68316 0.10046<br>C 0.7145 0.31684 0.60046<br>C 0.7855 0.81684 0.10046<br>C
0.7145 0.18316 0.60046<br>C 0.2145 0.31684 0.89954<br>C 0.2855 0.68316 0.39954<br>H 0.1087 0.1988 0.5547<br>H 0.3913 0.8012 0.0547<br>H 0.8913 0.6988 0.4453<br>H 0.6087 0.3012 0.9453<br>H 0.8913 0.8012 0.4453<br>H 0.6087
0.1988 0.9453<br>H 0.1087 0.3012 0.5547<br>H 0.3913 0.6988 0.0547<br>H 0.2312 0.0989 0.5694 <br>H 0.2688 0.9011 0.0694<br>H 0.7688 0.5989 0.4306<br>H 0.7312 0.4011 0.9306<br>H 0.7688 0.9011 0.4306<br>H 0.7312 0.0989 0.9306
<br>H 0.2312 0.4011 0.5694<br>H 0.2688 0.5989 0.0694<br>H 0.3783 0.0258 0.5242<br>H 0.1217 0.9742 0.0242<br>H 0.6217 0.5258 0.4758<br>H 0.8783 0.4742 0.9758<br>H 0.6217 0.9742 0.4758<br>H 0.8783 0.0258 0.9758<br>H 0.3783
0.4742 0.5242<br>H 0.1217 0.5258 0.0242<br>H 0.3981 0.9969 0.3259<br>H 0.1019 0.0031 0.8259 <br>H 0.6019 0.4969 0.6741<br>H 0.8981 0.5031 0.1741<br>H 0.6019 0.0031 0.6741<br>H 0.8981 0.9969 0.1741<br>H 0.3981 0.5031 0.3259
<br>H 0.1019 0.4969 0.8259<br>H 0.2733 0.0403 0.1686<br>H 0.2267 0.9597 0.6686<br>H 0.7267 0.5403 0.8314<br>H 0.7733 0.4597 0.3314<br>H 0.7267 0.9597 0.8314<br>H 0.7733 0.0403 0.3314<br>H 0.2733 0.4597 0.1686<br>H 0.2267
0.5403 0.6686<br>H 0.28 0.0654 0.9919<br>H 0.22 0.9346 0.4919<br>H 0.72 0.5654 0.0081<br>H 0.78 0.4346 0.5081<br>H 0.72 0.9346 0.0081<br>H 0.78 0.0654 0.5081<br>H 0.28 0.4346 0.9919<br>H 0.22 0.5654 0.4919<br>H 0.4373 0.0653
0.8181<br>H 0.0627 0.9347 0.3181<br>H 0.5627 0.5653 0.1819<br>H 0.9373 0.4347 0.6819<br>H 0.5627 0.9347 0.1819<br>H 0.9373 0.0653 0.6819<br>H 0.4373 0.4347 0.8181<br>H 0.0627 0.5653 0.3181<br>H 0.4562 0.1377 0.6988<br>H
0.0438 0.8623 0.1988<br>H 0.5438 0.6377 0.3012<br>H 0.9562 0.3623 0.8012<br>H 0.5438 0.8623 0.3012<br>H 0.9562 0.1377 0.8012<br>H 0.4562 0.3623 0.6988<br>H 0.0438 0.6377 0.1988<br>H 0.3178 0.2116 0.7476<br>H 0.1822 0.7884
0.2476<br>H 0.6822 0.7116 0.2524<br>H 0.8178 0.2884 0.7524<br>H 0.6822 0.7884 0.2524<br>H 0.8178 0.2116 0.7524<br>H 0.3178 0.2884 0.7476<br>H 0.1822 0.7116 0.2476<br> </div></blockquote></div><br><br clear="all"><br>-- <br>
Nichols A. Romero, Ph.D.<br>1613 Denise Dr. Apt. D<br>Forest Hill, MD 21050<br>443-567-8328 (C)<br>410-306-0709 (O)<br>