<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:12pt">Thanks for your suggestion.<br>I have changed ecutwfc (from 20-50Ry every 5 Ry), ecutrho (200-1200 every 50), k grid. But nothing works. How to change nr1 nr2 nr3, larger or smaller?<br>The structure should have 4 symmetry operations while the code can not find any symmetry. I want to reduce the calculation time. That's why I want to remove the message like <br> warning: symmetry operation # 2 not allowed. fractional translation:<br> -0.4999900 -0.4999400 -0.5000000 in crystal coordinates<br> warning: symmetry operation # 3 not allowed. fractional translation:<br> 0.0000100 -0.5000000 -0.2498700 in crystal
coordinates<br> warning: symmetry operation # 4 not allowed. fractional translation:<br> -0.5000000 0.0000600 0.2501300 in crystal coordinates<br><br> Planes per process (thick) : nr3 = 45 npp = 4 ncplane = 8100<br><br>my input file is <br> &control<br> calculation='scf',<br> restart_mode='from_scratch',<br> prefix='h2o'<br> pseudo_dir = '/work/pwwork/pseudo/',<br> outdir='/work/pwwork/tmp/tmp1/'<br> tstress=..t.,<br> tprnfor=.t.<br> /<br> &system<br> ibrav = 8, celldm(1) = 15.69229199303824618227,celldm(2) =1.00,celldm(3) =.48458574181117533718,nat= 36, ntyp= 2,<br>
ecutwfc=40,ecutrho=1200<br>/<br> &electrons<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br> /<br>ATOMIC_SPECIES<br>O 15.9994 O.pbe-rrkjus.UPF<br>H 1.0079 H.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS {crystal}<br>O -0.00178 0.00473 0.00365<br>O 0.00177 0.50473 0.24622<br>O 0.13861 0.25239 0.61888<br>O 0..25932 0.63953 0.89389<br>O 0.24067 0.86042 0.39389<br>O 0.36138 0.24756 0.11888<br>O 0.49822 -0.00479 0.74622<br>O 0.50177 0.49521 0.50365<br>O 0.63861
0.74756 0.13098<br>O 0.74067 0.13953 0.35598<br>O 0.75932 0.36042 0.85598<br>O 0.86138 0.75239 0.63098<br>H 0.71747 0.77486 0.30843<br>H 0.78252 0.72509 0.80843<br>H 0.77591 0.21514 0.53383<br>H 0.72409 0.28481 1.03383<br>H 0.21747 0.22509 0.44143<br>H 0.28252 0.27486 -0.05857<br>H 0.22409 0.71514 0.71603<br>H 0.27591 0.78481 0.21603<br>H 0.42227 0.15633 0.02004<br>H 0.45437 0.40953 0.36230<br>H 0.83871 0.08712 0.26341<br>H 0.54563
-0.09047 0.88757<br>H 0.58770 0.03448 0.60370<br>H 0.57773 0.65633 0.22982<br>H 0.66128 0.41283 0.76341<br>H 0.04563 0.09042 -0.13770<br>H 0.08770 -0.03453 0.14616<br>H 0.92227 0.84362 0.72982<br>H -0.08771 0.46547 0.10370<br>H -0.04563 0.59042 0.38757<br>H 0.07773 0.34362 0.52004<br>H 0.16128 0.58712 0.98645<br>H 0.41229 0.53448 0.64616<br>H 0.33871 0.91283 0.48645<br>K_POINTS { automatic }<br>2 2 4 0 0 0<br><br></div><br>
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