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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Hello,</div>
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<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I'm trying to run the Car-Parrinello dynamics on a pentacene-fullerene system.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
When I run the electronic minimization with cp.x, it shows the error, "too many r-vectors." This error is always reproducible when I use the van der Waals correction, 'dft-d'. I guess that the electronic minimization <span style="font-family: Calibri, Arial, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">without
the vdw correction is</span> probably reliable because the ions are fixed, but eventually I need to run the molecular dynamics with the option. (I found out that t<span style="color: rgb(0, 0, 0); font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt;">he
same error also occurs in the md option.) So, how can I solve this problem?</span></div>
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<br>
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Any help is greatly appreciated.</div>
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<br>
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Thank you.</div>
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<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Daeho Han</div>
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<br>
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<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Here's the input file:</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span>&CONTROL<br>
</span>
<div> calculation = 'cp',<br>
</div>
<div> restart_mode = 'from_scratch'<br>
</div>
<div> pseudo_dir = '/home/dhhan/program/qe-6.3/pseudo/',<br>
</div>
<div> outdir = './',<br>
</div>
<div> prefix = 'x',<br>
</div>
<div> tprnfor = .true.<br>
</div>
<div> disk_io = 'low',<br>
</div>
<div> ndw = 50<br>
</div>
<div> nstep = 10<br>
</div>
<div> dt = 2.5<br>
</div>
<div> iprint=1<br>
</div>
<div> isave = 100<br>
</div>
<div> etot_conv_thr = 1.d-9<br>
</div>
<div> ekin_conv_thr = 1.d-4<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&SYSTEM<br>
</div>
<div> ibrav = 0,<br>
</div>
<div> celldm(1) = 1.89 ,<br>
</div>
<div> nat = 96,<br>
</div>
<div> ntyp = 2,<br>
</div>
<div> nspin = 1,<br>
</div>
<div> nbnd = 200,<br>
</div>
<div> ecutwfc = 50,<br>
</div>
<div> tot_charge = 0.0,<br>
</div>
<div> nr1b = 10,<br>
</div>
<div> nr2b = 10,<br>
</div>
<div> nr3b = 10,<br>
</div>
<div> vdw_corr = 'dft-d'<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&ELECTRONS<br>
</div>
<div> electron_dynamics = 'sd'<br>
</div>
<div> emass = 400.d0<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>$IONS<br>
</div>
<div> ion_dynamics = 'none'<br>
</div>
<div>/<br>
</div>
<span></span><span>$CELL<br>
</span>
<div> cell_dynamics = 'none'<br>
</div>
<div> press = 0.0d0<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> C 12.01 c_pbe_v1.2.uspp.F.UPF<br>
</div>
<div> H 1.008 h_pbe_v1.4.uspp.F.UPF<br>
</div>
<div><br>
</div>
<div>CELL_PARAMETERS {alat}<br>
</div>
<div> 30.0000000 0.0000000 0.0000000<br>
</div>
<div> 0.0000000 30.0000000 0.0000000<br>
</div>
<div> 0.0000000 0.0000000 30.0000000<br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {alat}<br>
</div>
<div>C -3.620019680 -1.596664767 -2.981088793<br>
</div>
<div>C -5.049446573 -1.551957644 -2.955719388<br>
</div>
<div>H -5.550242110 -1.531945305 -1.981688934<br>
</div>
<div>C -5.773877596 -1.521724485 -4.118155337<br>
</div>
<div>C -5.113314586 -1.543823352 -5.386022394<br>
</div>
<div>C -3.746249846 -1.598321275 -5.458279948<br>
</div>
<div>H -3.235876507 -1.613352411 -6.427434150<br>
</div>
<div>C -2.947413637 -1.623340762 -4.272153533<br>
</div>
<div>C 0.711467886 -1.297048188 -0.731337101<br>
</div>
<div>C -0.681004135 -1.450567531 -0.684622495<br>
</div>
<div>H -1.188646096 -1.415069620 0.286226517<br>
</div>
<div>C -1.448496595 -1.570983559 -1.850510970<br>
</div>
<div>C -0.773974552 -1.606764345 -3.143573693<br>
</div>
<div>C 0.624803034 -1.523543426 -3.185386085<br>
</div>
<div>H 1.130607036 -1.539147286 -4.157616134<br>
</div>
<div>C 1.386147130 -1.333864744 -2.023964228<br>
</div>
<div>H 5.501737273 0.131789158 2.326306574<br>
</div>
<div>C 4.932192343 -0.130321082 1.429616510<br>
</div>
<div>C 3.599383930 -0.431413616 1.525858698<br>
</div>
<div>H 3.088198215 -0.413607385 2.494648776<br>
</div>
<div>C 2.834738057 -0.763753469 0.363647824<br>
</div>
<div>C 3.506845025 -0.788914066 -0.927490969<br>
</div>
<div>C 4.901012359 -0.474472537 -0.977381056<br>
</div>
<div>H 5.401262401 -0.489054724 -1.951679285<br>
</div>
<div>C 5.591546399 -0.150689817 0.161194947<br>
</div>
<span></span><span>H 6.655448371 0.097458132 0.105475937<br>
</span>
<div>C 2.775571895 -1.092116620 -2.072233651<br>
</div>
<div>C 1.471725180 -1.035054217 0.428251941<br>
</div>
<div>C -2.859620257 -1.589702670 -1.816319912<br>
</div>
<div>C -1.556829295 -1.648461975 -4.317425599<br>
</div>
<div>H -6.866387935 -1.476959384 -4.082946616<br>
</div>
<div>H -5.710282815 -1.514110422 -6.302383669<br>
</div>
<div>H -3.365609741 -1.562799799 -0.844115136<br>
</div>
<div>H -1.051325976 -1.666342639 -5.290100609<br>
</div>
<div>H 3.281517719 -1.106238988 -3.044716269<br>
</div>
<div>H 0.963211455 -1.006611265 1.399081785<br>
</div>
<div>C -0.513273424 6.385540559 0.645143886<br>
</div>
<div>C -1.684255282 5.529884159 0.642596711<br>
</div>
<div>C -1.232546111 4.151635345 0.640753255<br>
</div>
<div>C 0.217273101 4.154931930 0.642235014<br>
</div>
<div>C 0.662171269 5.535796350 0.644345310<br>
</div>
<div>C 1.791785119 5.907237005 -0.089593407<br>
</div>
<div>C 2.519160733 4.911448331 -0.853855057<br>
</div>
<div>C 2.090321693 3.580903795 -0.856042131<br>
</div>
<div>C 0.917587645 3.195443892 -0.094499559<br>
</div>
<div>C 0.195304399 2.196897077 -0.858740117<br>
</div>
<div>C -1.201784605 2.193288767 -0.860281083<br>
</div>
<div>C -1.927907483 3.189338378 -0.097079156<br>
</div>
<div>C -3.102118197 3.569516795 -0.859113865<br>
</div>
<div>C -3.537469491 4.897345340 -0.856060062<br>
</div>
<div>C -2.815325479 5.896019655 -0.091384560<br>
</div>
<div>C -2.819230145 7.131371389 -0.851267102<br>
</div>
<div>C -3.544097170 6.896056651 -2.085379579<br>
</div>
<div>C -3.988198258 5.515340327 -2.087857262<br>
</div>
<div>C -3.986382454 4.781958166 -3.277291825<br>
</div>
<div>C -3.536275201 3.403038206 -3.280301332<br>
</div>
<div>C -3.101477979 2.807540389 -2.093038977<br>
</div>
<div>C -1.927775755 1.956038993 -2.093737695<br>
</div>
<div>C -1.228673483 1.734470822 -3.282392101<br>
</div>
<div>C 0.221199780 1.740407794 -3.280758005<br>
</div>
<div>C 0.920410155 1.966792484 -2.093041655<br>
</div>
<div>C 2.091247837 2.820536599 -2.091463512<br>
</div>
<div>C 2.524135295 3.417735819 -3.279291856<br>
</div>
<div>C 2.968491525 4.798694298 -3.276987984<br>
</div>
<div>C 2.966345651 5.532053762 -2.086567670<br>
</div>
<span></span><span>C 2.514296188 6.910346651 -2.084569182<br>
</span>
<div>C 2.081635913 7.507035534 -3.272766097<br>
</div>
<div>C 2.084051019 6.746476570 -4.508346479<br>
</div>
<div>C 2.519065478 5.417523089 -4.510238633<br>
</div>
<div>C 1.795668169 4.418189088 -5.274193365<br>
</div>
<div>C 1.798791742 3.182704328 -4.513220249<br>
</div>
<div>C 0.668797905 2.358585627 -4.513405104<br>
</div>
<div>C -0.505696107 2.738310163 -5.275979917<br>
</div>
<div>C -1.678466595 2.352184004 -4.514278903<br>
</div>
<div>C -2.811525902 3.170728513 -4.514359178<br>
</div>
<div>C -2.813492548 4.406743522 -5.273955466<br>
</div>
<div>C -3.540426573 5.402472810 -4.509802928<br>
</div>
<div>C -3.112552154 6.733244559 -4.507962384<br>
</div>
<div>C -3.114604683 7.494179842 -3.273072174<br>
</div>
<div>C -1.943382086 8.349867733 -3.271305201<br>
</div>
<div>C -1.217306503 8.118033199 -4.505599642<br>
</div>
<div>C -1.940239184 7.119199661 -5.269762903<br>
</div>
<div>C -1.238990044 6.159328926 -6.005652592<br>
</div>
<div>C -1.684030747 4.778708048 -6.008039119<br>
</div>
<div>C -0.508418000 3.928801029 -6.009227906<br>
</div>
<div>C 0.663204330 4.784388358 -6.008149483<br>
</div>
<div>C 0.211744078 6.163093785 -6.006101848<br>
</div>
<div>C 0.908823033 7.126317110 -5.270295239<br>
</div>
<div>C 0.180741393 8.121516911 -4.505744010<br>
</div>
<div>C 0.905451015 8.356407407 -3.271153908<br>
</div>
<div>C 0.205838821 8.579442415 -2.081740171<br>
</div>
<div>C -1.244719595 8.576253444 -2.081848274<br>
</div>
<div>C -1.691102298 7.956025939 -0.849032800<br>
</div>
<div>C -0.516739216 7.576049938 -0.087120161<br>
</div>
<div>C 0.655471643 7.961515607 -0.848855883<br>
</div>
<div>C 1.788370048 7.142189200 -0.850132981<br>
</div>
<span></span><br>
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