[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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