Date: Mon, 16 Mar 2009 15:36:14 +0800 From: cdm_mail<[email protected]> Subject: [Pw_forum] help to look over To: PWSCF Forum <pw_forum at pwscf.org> Message-ID: <chendongming19 at gmail.com> Content-Type: text/plain Dear Giovanni, I'm testing our system with more or less the same configuration. 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. It is kind of you to help me for correcting the unsuitable parameters and tell me some key points to complete CPMD work. Best wishes. > &CONTROL > calculation='cp' > prefix='silica' > restart_mode='from_scratch' > nstep=100 > iprint=20 > dt=5.0 > ndr=50, ndr=51 > outdir='./tmp/' > pseudo_dir='/home/111/Quantum-ESPRESSO/pseudo/' > etot_conv_thr=1d-5 > ekin_conv_thr=1d-9 > / > &SYSTEM > ibrav=8, > celldm(1) = 18.788, celldm(2) = 0.866, celldm(3) = 1.0972 > nat=72 > ntyp=2 > nbnd=192 > spin=1 > nbr1=20, nbr2=20, nbr3=20 > / > &ELECTRONS > emass=700.,emass_cutoff=5 > ecectron_dynamics='damp' > ecectron_dynamics=damping=0.2 > startingwfc='random' > / > &IONS > ion_dynamics='none' > / > ATOMIC_SPECIES > O 16.00 O.pz-rrkjus.UPF > Si 28.00 Si.vbc.UPF > ATOMIC_POSITIONS { bohr } O 3.5406783 15.0448465 1.4126108 O 3.8071642 15.4043722 11.9216204 O 13.0894146 15.3948822 1.5781510 O 13.2522097 15.1658554 11.9361830 O 8.2785587 7.2548118 1.5474833 O 8.5399103 7.0021067 11.6012125 O 17.9968777 6.9402800 1.2878237 O 17.6457939 7.1132650 11.9548235 O 2.4405613 6.3799176 4.7482071 O 2.6654053 6.3422036 15.0544825 O 12.2024078 6.3211975 4.7142868 O 11.8810415 6.4080858 15.3200722 O 7.1940126 14.4133511 4.9239106 O 7.3077059 14.4793634 15.0265102 O 16.9006786 14.3864670 5.0179539 O 16.6793461 14.4224520 15.3299093 O 4.7042437 11.5882969 8.4145012 O 4.8058362 11.7974415 18.5207825 O 14.0459738 11.6190434 8.4245062 O 14.1501627 11.7520666 18.6828041 O 9.4120684 3.5592277 8.1602020 O 9.4435863 3.4508531 18.8181076 O 18.8548489 3.3799570 8.2510424 O 18.8457680 3.6430509 18.4409237 O 4.6323986 4.9528089 9.3928719 O 4.6253457 5.0198221 19.3735943 O 14.1270161 5.0775709 9.1806593 O 14.2851896 5.0468230 19.6615734 O 9.3298197 13.1670465 9.3121605 O 9.6129112 13.2867460 19.5585632 O 18.7938595 13.0344448 9.2933855 O 18.6957073 13.2711039 19.5695648 O 3.7519393 1.4702886 5.7478361 O 3.7406268 1.3143321 16.1506748 O 13.1751394 1.4241230 5.8916039 O 13.2039194 1.6296371 16.2666016 O 8.5475645 9.7668839 5.8549895 O 8.3606243 9.4664469 16.0193081 O 18.0083542 9.4706783 5.8703651 O 17.8562260 9.4727955 15.9772587 O 2.7527096 10.6110735 2.3466952 O 2.6490324 10.4995565 12.5345230 O 11.8460188 10.5480690 2.2722039 O 11.9239492 10.4055338 12.5277109 O 7.4533672 2.5166929 2.2388670 O 7.3775740 2.1962755 12.8475285 O 16.7454376 2.4293642 2.5411322 O 16.6413174 2.5064237 12.7736511 Si 0.4496534 8.2138128 3.6896179 Si 0.5399753 8.1889200 13.9777460 Si 9.8792067 8.2886143 3.7623391 Si 9.8359041 8.5231533 14.1156855 Si 5.2412066 0.0271945 3.5170169 Si 5.1725807 0.0363324 13.8097649 Si 14.5211735 0.0875002 3.5420916 Si 14.3368998 0.0028480 14.0652027 Si 2.4036527 12.8000431 0.2863795 Si 2.3965807 12.7267065 10.3207769 Si 11.6870117 12.6637812 0.1414142 Si 11.6615248 12.7831507 10.3878822 Si 7.2631865 4.6357923 0.2741336 Si 6.9719872 4.4316664 10.6666307 Si 16.4332924 4.5068045 0.2921807 Si 16.6266994 4.4123287 10.3654356 Si 2.5121100 4.1013050 7.1919127 Si 2.2047310 4.1441984 17.4181461 Si 11.9457951 3.9283929 7.2228098 Si 11.7723646 3.9849200 17.5345020 Si 7.1349611 12.1880169 7.1159267 Si 7.1111145 12.1099644 17.5283604 Si 16.3560925 12.0432882 6.9771399 Si 16.5531750 12.0766220 17.5176411
-------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090316/950ab9d9/attachment.htm
