<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:10pt">dear friends,<br>i am running a serial version of PW to "relax" a hexamer water system. the input file is as follows:<br><span style="color: rgb(128, 0, 0);">&CONTROL</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> calculation = 'relax' ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> restart_mode = 'restart' ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> outdir = '.' ,</span><br style="color:
rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> pseudo_dir = '../../pseudo' ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> prefix = 'cage' ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> etot_conv_thr = 1.0d-5 ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> forc_conv_thr = 1.0d-4 ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0,
0);"> nstep = 100 ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> tstress = .true.. ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> tprnfor = .true. ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> /</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> &SYSTEM</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0,
0);"> ibrav = 14,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> celldm(1) = 35,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> celldm(2) = 1,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> celldm(3) = 1,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> celldm(4) =
0,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> celldm(5) = 0,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> celldm(6) = 0,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> nat = 18,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> ntyp = 2,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0,
0);"> ecutwfc = 60 ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> /</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> &ELECTRONS</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> conv_thr = 1.0d-10 ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> /</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> &IONS</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> ion_dynamics = 'bfgs' ,</span><br style="color: rgb(128, 0, 0);"><span
style="color: rgb(128, 0, 0);"> upscale = 30.D0 ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> trust_radius_max = 5.0D-1 ,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> trust_radius_min = 1.0D-10,</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> /</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">ATOMIC_SPECIES</span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> O 15.99000 O.BLYP.UPF </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> H 1.00000 H.fpmd.UPF </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">ATOMIC_POSITIONS
bohr </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">O 0.142792E+01 0.953864E+00 -0.299480E+01 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">O 0.135714E+01 -0.989754E+00 0.323666E+01 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">O 0.545197E+01 0.207639E+00 0.259525E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">O -0.149447E+01 -0.319790E+01 -0.936634E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">O -0.527540E+01 0.110780E+00 -0.142466E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">O -0.121084E+01 0.316178E+01 0.559056E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H 0.560581E+00 -0.689438E+00 -0.282064E+01 </span><br style="color: rgb(128, 0,
0);"><span style="color: rgb(128, 0, 0);">H 0.309141E+01 0.671706E+00 -0.214783E+01 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H 0.511241E+00 0.642082E+00 0.293278E+01 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H 0.443415E+00 -0.213926E+01 0.208483E+01 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H 0.420832E+01 -0.380599E+00 0.156283E+01 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H 0.673616E+01 -0.110545E+01 0.154498E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H -0.311128E+01 -0.222598E+01 -0.679627E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H -0.197729E+01 -0.486806E+01 -0.153807E+01 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H
-0.625820E+01 -0.558913E-01 0.140533E+01 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H -0.403516E+01 0.150454E+01 0.192004E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H -0.130885E+00 0.253414E+01 -0.930242E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">H -0.114494E+01 0.500035E+01 0.527176E+00 </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);">K_POINTS automatic </span><br style="color: rgb(128, 0, 0);"><span style="color: rgb(128, 0, 0);"> 3 3 3 1 1 1 <br><span style="color: rgb(0, 0, 0);">my machine(desktop,linux) is 3 GB ram, but yet it is using more space(SWAP) and giving only 2-3 iteration per day.<br>is my input somewhat inefficient? pl. let me suggest any improvement if possible<br>Thanks<br></span></span>-- <br>Rudra<br>Have a Nice Time<br><span><a
target="_blank" href="http://www.bose.res.in/%7Erudra">http://www.bose..res.in/~rudra</a></span><br>Please, if possible, don't send me MS Word or PowerPoint attachments <br><span>Why?See: <a target="_blank" href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu..org/philosophy/no-word-attachments.html</a></span><div><br></div></div><br>
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