In kernel table I change at line 172 <br>allocate(...) with if(.not. allocated) allocate<br><br> if(.not.allocated(q_mesh)) allocate( q_mesh(Nqs) )<br> if(.not.allocated(kernel)) allocate( kernel(0:Nr_points,Nqs,Nqs))<br>
if(.not.allocated(d2phi_dk2)) allocate(d2phi_dk2(0:Nr_points,Nqs,Nqs) )<br><br>you can download the svn version of the routines or change it by hand.<br><br>(neb calls n_input_image times the read input routines of pwscf, so it
was trying to allocate an object that was already allocated).<br>
<br><br>bests<br><br>Layla<br><br><br><div class="gmail_quote">2011/4/18 Layla Martin-Samos <span dir="ltr"><<a href="mailto:lmartinsamos@gmail.com">lmartinsamos@gmail.com</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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.<br><br>bests<br><font color="#888888"><br>Layla</font><div>
<div></div><div class="h5"><br><br><div class="gmail_quote">
2011/4/16 Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@mlib.ism.cnr.it" target="_blank">giuseppe.mattioli@mlib.ism.cnr.it</a>></span><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear all<br>
I'm facing a strange problem when performing neb.x calculations with the<br>
input_dft='vdW-DF' flag.<br>
I've tried the very same calculation (same machine, same QE 4.3 version...)<br>
but for the vdW, e.g., in the case of cyclohexane isomerization (input files<br>
below). Everything is fine in the non-corrected case. On the contrary, this<br>
is the only standard output in the vdW case:<br>
<br>
Program NEB v.4.3 starts on 16Apr2011 at 14:14: 6<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a><br>
<br>
Parallel version (MPI), running on 8 processors<br>
R & G space division: proc/pool = 8<br>
Warning: card &IONS ignored<br>
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored<br>
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored<br>
Warning: card ION_DYNAMICS='BFGS' ignored<br>
Warning: card / ignored<br>
<br>
XC functional enforced from input :<br>
Exchange-correlation = VDW-DF (1449)<br>
EXX-fraction = 0.00<br>
!!! Any further DFT definition will be discarded<br>
!!! Please, verify this is what you really want !<br>
<br>
Warning: card &IONS ignored<br>
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored<br>
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored<br>
Warning: card ION_DYNAMICS='BFGS' ignored<br>
Warning: card / ignored<br>
<br>
XC functional enforced from input :<br>
Exchange-correlation = VDW-DF (1449)<br>
EXX-fraction = 0.00<br>
!!! Any further DFT definition will be discarded<br>
!!! Please, verify this is what you really want !<br>
<br>
and this is the reported system error:<br>
<br>
"kernel_table.f90", line 172: 1525-108 Error encountered while attempting to<br>
allocate a data object. The program will stop.<br>
<br>
vdW calculations run of course without problems in standard pw.x jobs.<br>
A look at the above file has not provided any enlightenment (at least to<br>
me...)<br>
<br>
A minor question: why are the following printed in the standard output file?<br>
Warning: card &IONS ignored<br>
Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored<br>
Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored<br>
Warning: card ION_DYNAMICS='BFGS' ignored<br>
Warning: card / ignored<br>
I followed the run_example template in the QE/examples/example17 directory<br>
which contains the cards<br>
&IONS<br>
pot_extrapolation = "second_order",<br>
wfc_extrapolation = "second_order",<br>
/<br>
<br>
A further minor question: where can I found any documentation to set up a smd<br>
calculation using cards like:<br>
BEGIN_PATH_INPUT<br>
&PATH<br>
string_method = 'smd',<br>
opt_scheme = "langevin",<br>
temp_req = 200.0<br>
/<br>
END_PATH_INPUT<br>
BEGIN_ENGINE_INPUT<br>
<br>
Any comment or suggestion?<br>
Thank you in advance<br>
Giuseppe<br>
<br>
This is the one which works fine:<br>
<br>
export FILE="test"<br>
export INPFILE=$FILE-1.inp<br>
export OUTFILE=$FILE-1.out<br>
echo " $FILE"<br>
echo " $INPFILE"<br>
echo " $OUTFILE"<br>
<br>
cat > $INPFILE << EOF<br>
BEGIN<br>
BEGIN_PATH_INPUT<br>
&PATH<br>
restart_mode = 'from_scratch',<br>
string_method = 'neb',<br>
nstep_path = 200,<br>
ds = 2.D0,<br>
opt_scheme = "broyden",<br>
num_of_images = 9,<br>
CI_scheme = "no-CI",<br>
path_thr = 0.1D0,<br>
/<br>
END_PATH_INPUT<br>
BEGIN_ENGINE_INPUT<br>
&CONTROL<br>
prefix='$FILE',<br>
pseudo_dir = '$PSEUDO_DIR/',<br>
outdir='$TMP_DIR/',<br>
/<br>
&SYSTEM<br>
ibrav=1, celldm(1)=20.0000<br>
nat=18, ntyp=2,<br>
ecutwfc = 25.0,<br>
ecutrho = 200.0,<br>
occupations='smearing', degauss=0.01,<br>
nspin=1,<br>
/<br>
&ELECTRONS<br>
mixing_mode='plain'<br>
mixing_beta=0.2<br>
conv_thr=1.0d-8<br>
electron_maxstep=200<br>
/<br>
&IONS<br>
pot_extrapolation = "second_order",<br>
wfc_extrapolation = "second_order",<br>
ion_dynamics='bfgs'<br>
/<br>
ATOMIC_SPECIES<br>
C 12.011 C_pbe.van.UPF<br>
H 1.008 H_pbe.van.UPF<br>
BEGIN_POSITIONS<br>
FIRST_IMAGE<br>
ATOMIC_POSITIONS {angstrom}<br>
C 6.098316160 3.760656270 4.654408584<br>
C 5.535560000 5.029242896 4.000000000<br>
C 5.535560000 2.491939382 4.000000000<br>
C 4.000840929 5.027202726 4.000000000<br>
C 4.000950457 2.493714962 4.000000000<br>
C 3.441730882 3.760373055 3.339304890<br>
H 5.825930677 3.760664232 5.733651283<br>
H 7.207790908 3.760649901 4.611224167<br>
H 5.898266497 5.087596300 2.948897106<br>
H 5.921942861 5.933612152 4.514551016<br>
H 5.898578752 2.433310631 2.949074312<br>
H 5.922060506 1.587859796 4.515020902<br>
H 3.637454955 2.444160918 5.051149794<br>
H 3.611787526 1.587642834 3.490637392<br>
H 3.637077165 5.076985202 5.050984568<br>
H 3.611543166 5.933006456 3.490221051<br>
H 2.332375720 3.760276416 3.383439061<br>
H 3.714361008 3.760355870 2.259592492<br>
LAST_IMAGE<br>
ATOMIC_POSITIONS {angstrom}<br>
C 6.121592696 3.760535885 4.641499347<br>
C 5.535560000 5.025712602 4.000000000<br>
C 5.535560000 2.495388270 4.000000000<br>
C 3.977918610 5.023959085 4.000000000<br>
C 3.977930112 2.497154140 4.000000000<br>
C 3.393609861 3.760551962 4.644872629<br>
H 5.913189538 3.760513868 5.732562614<br>
H 7.227121303 3.760507977 4.543954834<br>
H 5.908541836 5.092099491 2.955785191<br>
H 5.923102018 5.926437334 4.518072829<br>
H 5.908479393 2.429064594 2.955753950<br>
H 5.923126757 1.594603868 4.517936370<br>
H 3.590403695 1.596442101 4.516411429<br>
H 3.603091688 2.435078428 2.956089377<br>
H 3.590454294 5.924681359 4.516455545<br>
H 3.603071258 5.086031218 2.956078488<br>
H 3.602033618 3.760529459 5.735973241<br>
H 2.288228742 3.760541827 4.546696293<br>
END_POSITIONS<br>
K_POINTS {gamma}<br>
END_ENGINE_INPUT<br>
END<br>
EOF<br>
$PARA_PREFIX $ESPRESSO/neb.x -inp $INPFILE >> $OUTFILE<br>
<br>
if I only add input_dft='vdW-DF' in the &SYSTEM list it does not work anymore.<br>
<br>
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Giuseppe Mattioli <br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br>
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</blockquote></div><br>
</div></div></blockquote></div><br>