[Pw_forum] help

Mon Mar 16 08:43:21 CET 2009

Date: Mon, 16 Mar 2009 15:36:14 +0800
From: cdm_mail<cdm_mail at 163.com>
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


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