[QE-users] Too many r-vectors error while running cp.x

(대학원생) 한대호 (화학과) dhhan at unist.ac.kr
Mon Mar 18 06:35:24 CET 2019


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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