<DIV>Date: Mon, 16 Mar 2009 15:36:14 +0800<BR>From: cdm_mail<<A href="mailto:cdm_mail@163.com">cdm_mail@163.com</A>><BR>Subject: [Pw_forum] help to look over<BR>To: PWSCF Forum <<A href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</A>><BR>Message-ID:<BR><<A href="mailto:chendongming19@gmail.com">chendongming19@gmail.com</A>><BR>Content-Type: text/plain</DIV>
<DIV>Dear Giovanni,<BR> I'm testing our system with more or less the same configuration.</DIV>
<DIV> I find that the x (y,z) coordinates of most ions are more larger than the value of crystall lattice( orthorhombic P) . This process is after my car-parrinello dynamics.I think it is something wrong with setting the parameter of electronic minimazation process .So the following part is the setting of the begining test that i have reset again.</DIV>
<DIV> It is kind of you to help me for correcting the unsuitable parameters and tell me some key points to complete CPMD work. </DIV>
<DIV> Best wishes.<BR>> &CONTROL<BR>> calculation='cp'<BR>> prefix='silica'<BR>> restart_mode='from_scratch'<BR>> nstep=100<BR>> iprint=20</DIV>
<DIV>> dt=5.0 </DIV>
<DIV>> ndr=50, ndr=51<BR>> outdir='./tmp/'<BR>> pseudo_dir='/home/111/Quantum-ESPRESSO/pseudo/'</DIV>
<DIV>> etot_conv_thr=1d-5</DIV>
<DIV>> ekin_conv_thr=1d-9 <BR>> /<BR>> &SYSTEM<BR>> ibrav=8,</DIV>
<DIV>> celldm(1) = 18.788, celldm(2) = 0.866, celldm(3) = 1.0972<BR>> nat=72<BR>> ntyp=2</DIV>
<DIV>> nbnd=192</DIV>
<DIV>> spin=1</DIV>
<DIV>> nbr1=20, nbr2=20, nbr3=20</DIV>
<DIV>> /</DIV>
<DIV>> &ELECTRONS</DIV>
<DIV>> emass=700.,emass_cutoff=5<BR>> ecectron_dynamics='damp'</DIV>
<DIV>> ecectron_dynamics=damping=0.2<BR>> startingwfc='random'</DIV>
<DIV>> /</DIV>
<DIV>> &IONS<BR>> ion_dynamics='none'<BR>> /<BR>> ATOMIC_SPECIES<BR>> O 16.00 O.pz-rrkjus.UPF<BR>> Si 28.00 Si.vbc.UPF<BR>> ATOMIC_POSITIONS { bohr }<BR> O 3.5406783 15.0448465 1.4126108<BR> O 3.8071642 15.4043722 11.9216204<BR> O 13.0894146 15.3948822 1.5781510<BR>O 13.2522097 15.1658554 11.9361830<BR>O 8.2785587 7.2548118 1.5474833<BR>O 8.5399103 7.0021067 11.6012125<BR>O 17.9968777 6.9402800 1.2878237<BR>O 17.6457939 7.1132650 11.9548235<BR>O 2.4405613 6.3799176 4.7482071<BR>O 2.6654053 6.3422036 15.0544825<BR>O 12.2024078 6.3211975 4.7142868<BR>O 11.8810415 6.4080858 15.3200722<BR>O 7.1940126 14.4133511 4.9239106<BR>O 7.3077059 14.4793634 15.0265102<BR>O 16.9006786 14.3864670 5.0179539<BR>O 16.6793461 14.4224520 15.3299093<BR>O 4.7042437 11.5882969 8.4145012<BR>O 4.8058362 11.7974415 18.5207825<BR>O 14.0459738 11.6190434 8.4245062<BR>O 14.1501627 11.7520666 18.6828041<BR>O 9.4120684 3.5592277 8.1602020<BR>O 9.4435863 3.4508531 18.8181076<BR>O 18.8548489 3.3799570 8.2510424<BR>O 18.8457680 3.6430509 18.4409237<BR>O 4.6323986 4.9528089 9.3928719<BR>O 4.6253457 5.0198221 19.3735943<BR>O 14.1270161 5.0775709 9.1806593<BR>O 14.2851896 5.0468230 19.6615734<BR>O 9.3298197 13.1670465 9.3121605<BR>O 9.6129112 13.2867460 19.5585632<BR>O 18.7938595 13.0344448 9.2933855<BR>O 18.6957073 13.2711039 19.5695648<BR>O 3.7519393 1.4702886 5.7478361<BR>O 3.7406268 1.3143321 16.1506748<BR>O 13.1751394 1.4241230 5.8916039<BR>O 13.2039194 1.6296371 16.2666016<BR>O 8.5475645 9.7668839 5.8549895<BR>O 8.3606243 9.4664469 16.0193081<BR>O 18.0083542 9.4706783 5.8703651<BR>O 17.8562260 9.4727955 15.9772587<BR>O 2.7527096 10.6110735 2.3466952<BR>O 2.6490324 10.4995565 12.5345230<BR>O 11.8460188 10.5480690 2.2722039<BR>O 11.9239492 10.4055338 12.5277109<BR>O 7.4533672 2.5166929 2.2388670<BR>O 7.3775740 2.1962755 12.8475285<BR>O 16.7454376 2.4293642 2.5411322<BR>O 16.6413174 2.5064237 12.7736511<BR>Si 0.4496534 8.2138128 3.6896179<BR>Si 0.5399753 8.1889200 13.9777460<BR>Si 9.8792067 8.2886143 3.7623391<BR>Si 9.8359041 8.5231533 14.1156855<BR>Si 5.2412066 0.0271945 3.5170169<BR>Si 5.1725807 0.0363324 13.8097649<BR>Si 14.5211735 0.0875002 3.5420916<BR>Si 14.3368998 0.0028480 14.0652027<BR>Si 2.4036527 12.8000431 0.2863795<BR>Si 2.3965807 12.7267065 10.3207769<BR>Si 11.6870117 12.6637812 0.1414142<BR>Si 11.6615248 12.7831507 10.3878822<BR>Si 7.2631865 4.6357923 0.2741336<BR>Si 6.9719872 4.4316664 10.6666307<BR>Si 16.4332924 4.5068045 0.2921807<BR>Si 16.6266994 4.4123287 10.3654356<BR>Si 2.5121100 4.1013050 7.1919127<BR>Si 2.2047310 4.1441984 17.4181461<BR>Si 11.9457951 3.9283929 7.2228098<BR>Si 11.7723646 3.9849200 17.5345020<BR>Si 7.1349611 12.1880169 7.1159267<BR>Si 7.1111145 12.1099644 17.5283604<BR>Si 16.3560925 12.0432882 6.9771399<BR>Si 16.5531750 12.0766220 17.5176411<BR><BR><BR><BR><BR></DIV><br><!-- footer --><br><span title="neteasefooter"/><hr/>
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