[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
v. Salaria Km 29,300 - C.P. 10
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