[Pw_forum] problems with input_dft='vdW-DF' in neb.x calculations

Giuseppe Mattioli giuseppe.mattioli at mlib.ism.cnr.it
Sat Apr 16 14:54:15 CEST 2011


Dear all
I'm facing a strange problem when performing neb.x calculations with the 
input_dft='vdW-DF' flag.
I've tried the very same calculation (same machine, same QE 4.3 version...) 
but for the vdW, e.g., in the case of cyclohexane isomerization (input files 
below). Everything is fine in the non-corrected case. On the contrary, this 
is the only standard output in the vdW case:

      Program NEB v.4.3          starts on 16Apr2011 at 14:14: 6

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on     8 processors
     R & G space division:  proc/pool =    8
Warning: card   &IONS ignored
Warning: card      POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card      WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card      ION_DYNAMICS='BFGS' ignored
Warning: card   / ignored

     XC functional enforced from input :
     Exchange-correlation      = VDW-DF (1449)
     EXX-fraction              =        0.00
     !!! Any further DFT definition will be discarded
     !!! Please, verify this is what you really want !

Warning: card   &IONS ignored
Warning: card      POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card      WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card      ION_DYNAMICS='BFGS' ignored
Warning: card   / ignored

     XC functional enforced from input :
     Exchange-correlation      = VDW-DF (1449)
     EXX-fraction              =        0.00
     !!! Any further DFT definition will be discarded
     !!! Please, verify this is what you really want !

and this is the reported system error:

"kernel_table.f90", line 172: 1525-108 Error encountered while attempting to 
allocate a data object.  The program will stop.

vdW calculations run of course without problems in standard pw.x jobs.
A look at the above file has not provided any enlightenment (at least to 
me...)

A minor question: why are the following printed in the standard output file?
Warning: card   &IONS ignored
Warning: card      POT_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card      WFC_EXTRAPOLATION = "SECOND_ORDER", ignored
Warning: card      ION_DYNAMICS='BFGS' ignored
Warning: card   / ignored
I followed the run_example template in the QE/examples/example17 directory 
which contains the cards
&IONS
  pot_extrapolation = "second_order",
  wfc_extrapolation = "second_order",
/

A further minor question: where can I found any documentation to set up a smd 
calculation using cards like:
BEGIN_PATH_INPUT
&PATH
  string_method     = 'smd',
  opt_scheme        = "langevin",
  temp_req          = 200.0
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT

Any comment or suggestion?
Thank you in advance
Giuseppe

This is the one which works fine:

export FILE="test"
export INPFILE=$FILE-1.inp
export OUTFILE=$FILE-1.out
echo " $FILE"
echo " $INPFILE"
echo " $OUTFILE"

cat > $INPFILE << EOF
BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch',
  string_method     = 'neb',
  nstep_path        = 200,
  ds                = 2.D0,
  opt_scheme        = "broyden",
  num_of_images     = 9,
  CI_scheme         = "no-CI",
  path_thr          = 0.1D0,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
 &CONTROL
    prefix='$FILE',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
 &SYSTEM
    ibrav=1, celldm(1)=20.0000
    nat=18, ntyp=2,
    ecutwfc = 25.0,
    ecutrho = 200.0,
    occupations='smearing', degauss=0.01,
    nspin=1,
 /
 &ELECTRONS
    mixing_mode='plain'
    mixing_beta=0.2
    conv_thr=1.0d-8
    electron_maxstep=200
 /
 &IONS
    pot_extrapolation = "second_order",
    wfc_extrapolation = "second_order",
    ion_dynamics='bfgs'
 /
ATOMIC_SPECIES
C    12.011     C_pbe.van.UPF
H     1.008     H_pbe.van.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
C        6.098316160   3.760656270   4.654408584
C        5.535560000   5.029242896   4.000000000
C        5.535560000   2.491939382   4.000000000
C        4.000840929   5.027202726   4.000000000
C        4.000950457   2.493714962   4.000000000
C        3.441730882   3.760373055   3.339304890
H        5.825930677   3.760664232   5.733651283
H        7.207790908   3.760649901   4.611224167
H        5.898266497   5.087596300   2.948897106
H        5.921942861   5.933612152   4.514551016
H        5.898578752   2.433310631   2.949074312
H        5.922060506   1.587859796   4.515020902
H        3.637454955   2.444160918   5.051149794
H        3.611787526   1.587642834   3.490637392
H        3.637077165   5.076985202   5.050984568
H        3.611543166   5.933006456   3.490221051
H        2.332375720   3.760276416   3.383439061
H        3.714361008   3.760355870   2.259592492
LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
C        6.121592696   3.760535885   4.641499347
C        5.535560000   5.025712602   4.000000000
C        5.535560000   2.495388270   4.000000000
C        3.977918610   5.023959085   4.000000000
C        3.977930112   2.497154140   4.000000000
C        3.393609861   3.760551962   4.644872629
H        5.913189538   3.760513868   5.732562614
H        7.227121303   3.760507977   4.543954834
H        5.908541836   5.092099491   2.955785191
H        5.923102018   5.926437334   4.518072829
H        5.908479393   2.429064594   2.955753950
H        5.923126757   1.594603868   4.517936370
H        3.590403695   1.596442101   4.516411429
H        3.603091688   2.435078428   2.956089377
H        3.590454294   5.924681359   4.516455545
H        3.603071258   5.086031218   2.956078488
H        3.602033618   3.760529459   5.735973241
H        2.288228742   3.760541827   4.546696293
END_POSITIONS
K_POINTS {gamma}
END_ENGINE_INPUT
END
EOF
$PARA_PREFIX $ESPRESSO/neb.x -inp $INPFILE >> $OUTFILE

if I only add input_dft='vdW-DF' in the &SYSTEM list it does not work anymore.

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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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