<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">i am trying to do this PW calculation(water once again), but as you can
see, the convergence ratio is very slow...is there any way to speed up
the relaxation?<br><br> 1 &CONTROL<br> 2 calculation = 'relax' ,<br>
3 restart_mode = 'restart' ,<br> 4 outdir = '.' ,<br> 5 pseudo_dir = '/home/Rudra/espresso-3.2.3<div id="1eou" class="ArwC7c ckChnd"><wbr>/pseudo/' ,<br> 6 prefix = 'ring' ,<br>
7 etot_conv_thr = 1.0d-5 ,<br> 8 forc_conv_thr = 1.0d-4 ,<br> 9 nstep = 100 ,<br> 10 tstress = .true. ,<br> 11 tprnfor = .true. ,<br>
12 /<br> 13 &SYSTEM<br> 14 ibrav = 14,<br> 15 celldm(1) = 35,<br> 16 celldm(2) = 1,<br> 17 celldm(3) = 1,<br> 18 celldm(4) = 0,<br>
19 celldm(5) = 0,<br> 20 celldm(6) = 0,<br> 21 nat = 18,<br> 22 ntyp = 2,<br> 23 ecutwfc = 60 ,<br>
24 /<br> 25 &ELECTRONS<br> 26 conv_thr = 1.0d-10 ,<br> 27 /<br> 28 &IONS<br> 29 ion_dynamics = 'bfgs' ,<br> 30 upscale = 30.D0 ,<br>
31 trust_radius_max = 5.0D-1 ,<br> 32 trust_radius_min = 1.0D-10,<br> 33 /<br> 34 ATOMIC_SPECIES<br> 35 O 15.99000 O.BLYP.UPF<br> 36 H 1.00000 H.fpmd.UPF<br>
37 ATOMIC_POSITIONS bohr<br> 38 O 0.452598E+01 0.199770E+01 -0.384251E+00<br> 39 O -0.456645E+00 -0.494031E+01 0.587632E+00<br> 40 O 0.417483E+01 -0.297334E+01 0.375756E+00<br> 41 O -0.450000E+01 -0.199189E+01 0.492865E-01<br>
42 O -0.413521E+01 0.302669E+01 -0.255022E-01<br> 43 O 0.460540E+00 0.495314E+01 -0.751339E+00<br> 44 H 0.565520E+01 0.257057E+01 0.950862E+00<br> 45 H 0.433997E+01 0.115123E+00 -0.108584E+00<br> 46 H -0.780642E+00 -0.583785E+01 0.216070E+01<br>
47 H -0.195104E+01 -0.377112E+01 0.361755E+00<br> 48 H 0.240252E+01 -0.368407E+01 0.466936E+00<br> 49 H 0.500948E+01 -0.393069E+01 -0.955826E+00<br> 50 H -0.432075E+01 -0.893828E-01 0.405553E-01<br> 51 H -0.550895E+01 -0.239361E+01 -0.143549E+01<br>
52 H -0.477693E+01 0.385892E+01 0.148439E+01<br> 53 H -0.238065E+01 0.373511E+01 -0.293647E+00<br> 54 H 0.196062E+01 0.377921E+01 -0.601195E+00<br> 55 H 0.644296E+00 0.576927E+01 -0.238986E+01<br> 56 <br>
57 K_POINTS automatic<br> 58 3 3 3 1 1 1<br><br><br>ENERGY<br>-----------<br><br>-205.1846032445 Ry<br>-205.1846032445 Ry<br>-205.1851434168 Ry<br>-205.1859610477 Ry<br>-205.1869410014 Ry<br>-205.1873885307 Ry<br>
-205.1875891135 Ry<br>-205.1878601381 Ry<br>-205.1884629910 Ry<br>-205.1886928104 Ry<br>-205.1887148135 Ry<br>-205.1889751236 Ry<br>-205.1890151305 Ry<br>-205..1890589222 Ry<br>-205.1891438343 Ry<br>-205.1892290624 Ry<br>-205.1892951055 Ry<br>
-205.1894417283 Ry<br>-205.1894831934 Ry<br>-205.1895085510 Ry<br>-205.1895218967 Ry<br>-205.1895516832 Ry<br>-205.1895640658 Ry<br>-205.1895716262 Ry<br>-205.1895746715 Ry<br>-205.1895786741 Ry<br>-205.1895832218 Ry<br>-205.1895880554 Ry<br>
-205.1895927379 Ry<br>-205.1895971238 Ry<br>-205.1896015209 Ry<br>-205.1896056880 Ry</div><div> </div><font style="font-family: times new roman,new york,times,serif;" size="2">-- <br></font><font style="font-family: times new roman,new york,times,serif;" size="2"><span style="color: rgb(96, 154, 159); font-style: italic;">Rudra<br></span><span style="color: rgb(127, 63, 0);">JRF; SNBNCBS<br></span></font><font style="font-family: times new roman,new york,times,serif;" size="2"><a rel="nofollow" target="_blank" href="http://www.bose.res..in/%7Erudra%20%20%20%20%20%20%20"><span style="color: rgb(0, 0, 255); font-style: italic;">http://www.bose.res.in/~rudra</span></a><br></font><font style="font-family: times new roman,new york,times,serif;" size="2"><span style="color: rgb(0, 127, 64); font-style: italic;"><br>A bus station is where a bus stops. A train station is where a train</span><br style="color: rgb(0, 127, 64); font-style: italic;"><span
style="color: rgb(0, 127, 64); font-style: italic;">stops. On my desk I have a work station.</span><span style="font-style: italic;"> </span><br style="font-style: italic;"><span style="color: rgb(255, 0, 0); font-style: italic;"><br>Please, if possible, don't send me MS Word or PowerPoint attachments <br>Why?See: </span><span style="font-style: italic;"><a rel="nofollow" target="_blank" href="http://www.gnu.org/philosophy/no-word-attachments.html%20%20%20%20%20%20%20%20%20%20%20">http://www.gnu.org/philosophy/no-word-attachments.html</a><br></span></font><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;"><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><br><p dir="ltr"><span lang="en-us"></span></p>
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