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

Layla Martin-Samos lmartinsamos at gmail.com
Mon Apr 18 08:27:19 CEST 2011


Dear Giuseppe, the problem allocating the object is probably related to some
"unexistent" deallocation. I'll take a look I give you a more precise
answer.

bests

Layla

2011/4/16 Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it>

> 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
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
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