Hello, I'm trying to run the Car-Parrinello dynamics on a pentacene-fullerene system. 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 without the vdw correction is probably reliable because the ions are fixed, but eventually I need to run the molecular dynamics with the option. (I found out that the same error also occurs in the md option.) So, how can I solve this problem?
Any help is greatly appreciated. Thank you. Daeho Han Here's the input file: &CONTROL calculation = 'cp', restart_mode = 'from_scratch' pseudo_dir = '/home/dhhan/program/qe-6.3/pseudo/', outdir = './', prefix = 'x', tprnfor = .true. disk_io = 'low', ndw = 50 nstep = 10 dt = 2.5 iprint=1 isave = 100 etot_conv_thr = 1.d-9 ekin_conv_thr = 1.d-4 / &SYSTEM ibrav = 0, celldm(1) = 1.89 , nat = 96, ntyp = 2, nspin = 1, nbnd = 200, ecutwfc = 50, tot_charge = 0.0, nr1b = 10, nr2b = 10, nr3b = 10, vdw_corr = 'dft-d' / &ELECTRONS electron_dynamics = 'sd' emass = 400.d0 / $IONS ion_dynamics = 'none' / $CELL cell_dynamics = 'none' press = 0.0d0 / ATOMIC_SPECIES C 12.01 c_pbe_v1.2.uspp.F.UPF H 1.008 h_pbe_v1.4.uspp.F.UPF CELL_PARAMETERS {alat} 30.0000000 0.0000000 0.0000000 0.0000000 30.0000000 0.0000000 0.0000000 0.0000000 30.0000000 ATOMIC_POSITIONS {alat} C -3.620019680 -1.596664767 -2.981088793 C -5.049446573 -1.551957644 -2.955719388 H -5.550242110 -1.531945305 -1.981688934 C -5.773877596 -1.521724485 -4.118155337 C -5.113314586 -1.543823352 -5.386022394 C -3.746249846 -1.598321275 -5.458279948 H -3.235876507 -1.613352411 -6.427434150 C -2.947413637 -1.623340762 -4.272153533 C 0.711467886 -1.297048188 -0.731337101 C -0.681004135 -1.450567531 -0.684622495 H -1.188646096 -1.415069620 0.286226517 C -1.448496595 -1.570983559 -1.850510970 C -0.773974552 -1.606764345 -3.143573693 C 0.624803034 -1.523543426 -3.185386085 H 1.130607036 -1.539147286 -4.157616134 C 1.386147130 -1.333864744 -2.023964228 H 5.501737273 0.131789158 2.326306574 C 4.932192343 -0.130321082 1.429616510 C 3.599383930 -0.431413616 1.525858698 H 3.088198215 -0.413607385 2.494648776 C 2.834738057 -0.763753469 0.363647824 C 3.506845025 -0.788914066 -0.927490969 C 4.901012359 -0.474472537 -0.977381056 H 5.401262401 -0.489054724 -1.951679285 C 5.591546399 -0.150689817 0.161194947 H 6.655448371 0.097458132 0.105475937 C 2.775571895 -1.092116620 -2.072233651 C 1.471725180 -1.035054217 0.428251941 C -2.859620257 -1.589702670 -1.816319912 C -1.556829295 -1.648461975 -4.317425599 H -6.866387935 -1.476959384 -4.082946616 H -5.710282815 -1.514110422 -6.302383669 H -3.365609741 -1.562799799 -0.844115136 H -1.051325976 -1.666342639 -5.290100609 H 3.281517719 -1.106238988 -3.044716269 H 0.963211455 -1.006611265 1.399081785 C -0.513273424 6.385540559 0.645143886 C -1.684255282 5.529884159 0.642596711 C -1.232546111 4.151635345 0.640753255 C 0.217273101 4.154931930 0.642235014 C 0.662171269 5.535796350 0.644345310 C 1.791785119 5.907237005 -0.089593407 C 2.519160733 4.911448331 -0.853855057 C 2.090321693 3.580903795 -0.856042131 C 0.917587645 3.195443892 -0.094499559 C 0.195304399 2.196897077 -0.858740117 C -1.201784605 2.193288767 -0.860281083 C -1.927907483 3.189338378 -0.097079156 C -3.102118197 3.569516795 -0.859113865 C -3.537469491 4.897345340 -0.856060062 C -2.815325479 5.896019655 -0.091384560 C -2.819230145 7.131371389 -0.851267102 C -3.544097170 6.896056651 -2.085379579 C -3.988198258 5.515340327 -2.087857262 C -3.986382454 4.781958166 -3.277291825 C -3.536275201 3.403038206 -3.280301332 C -3.101477979 2.807540389 -2.093038977 C -1.927775755 1.956038993 -2.093737695 C -1.228673483 1.734470822 -3.282392101 C 0.221199780 1.740407794 -3.280758005 C 0.920410155 1.966792484 -2.093041655 C 2.091247837 2.820536599 -2.091463512 C 2.524135295 3.417735819 -3.279291856 C 2.968491525 4.798694298 -3.276987984 C 2.966345651 5.532053762 -2.086567670 C 2.514296188 6.910346651 -2.084569182 C 2.081635913 7.507035534 -3.272766097 C 2.084051019 6.746476570 -4.508346479 C 2.519065478 5.417523089 -4.510238633 C 1.795668169 4.418189088 -5.274193365 C 1.798791742 3.182704328 -4.513220249 C 0.668797905 2.358585627 -4.513405104 C -0.505696107 2.738310163 -5.275979917 C -1.678466595 2.352184004 -4.514278903 C -2.811525902 3.170728513 -4.514359178 C -2.813492548 4.406743522 -5.273955466 C -3.540426573 5.402472810 -4.509802928 C -3.112552154 6.733244559 -4.507962384 C -3.114604683 7.494179842 -3.273072174 C -1.943382086 8.349867733 -3.271305201 C -1.217306503 8.118033199 -4.505599642 C -1.940239184 7.119199661 -5.269762903 C -1.238990044 6.159328926 -6.005652592 C -1.684030747 4.778708048 -6.008039119 C -0.508418000 3.928801029 -6.009227906 C 0.663204330 4.784388358 -6.008149483 C 0.211744078 6.163093785 -6.006101848 C 0.908823033 7.126317110 -5.270295239 C 0.180741393 8.121516911 -4.505744010 C 0.905451015 8.356407407 -3.271153908 C 0.205838821 8.579442415 -2.081740171 C -1.244719595 8.576253444 -2.081848274 C -1.691102298 7.956025939 -0.849032800 C -0.516739216 7.576049938 -0.087120161 C 0.655471643 7.961515607 -0.848855883 C 1.788370048 7.142189200 -0.850132981
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