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:
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
/
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'
/
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}
30.0000.0000.000
0.000 30.0000.000
0.0000.000 30.000
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
