In kernel table I change at line 172 <br>allocate(...) with if(.not. allocated) allocate<br><br>Â Â Â if(.not.allocated(q_mesh)) allocate( q_mesh(Nqs) )<br>Â Â Â 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. Â 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 Â Â 12.011 Â Â C_pbe.van.UPF<br>
H Â Â 1.008 Â Â H_pbe.van.UPF<br>
BEGIN_POSITIONS<br>
FIRST_IMAGE<br>
ATOMIC_POSITIONS {angstrom}<br>
C Â Â Â Â 6.098316160 Â 3.760656270 Â 4.654408584<br>
C Â Â Â Â 5.535560000 Â 5.029242896 Â 4.000000000<br>
C Â Â Â Â 5.535560000 Â 2.491939382 Â 4.000000000<br>
C Â Â Â Â 4.000840929 Â 5.027202726 Â 4.000000000<br>
C Â Â Â Â 4.000950457 Â 2.493714962 Â 4.000000000<br>
C Â Â Â Â 3.441730882 Â 3.760373055 Â 3.339304890<br>
H Â Â Â Â 5.825930677 Â 3.760664232 Â 5.733651283<br>
H Â Â Â Â 7.207790908 Â 3.760649901 Â 4.611224167<br>
H Â Â Â Â 5.898266497 Â 5.087596300 Â 2.948897106<br>
H Â Â Â Â 5.921942861 Â 5.933612152 Â 4.514551016<br>
H Â Â Â Â 5.898578752 Â 2.433310631 Â 2.949074312<br>
H Â Â Â Â 5.922060506 Â 1.587859796 Â 4.515020902<br>
H Â Â Â Â 3.637454955 Â 2.444160918 Â 5.051149794<br>
H Â Â Â Â 3.611787526 Â 1.587642834 Â 3.490637392<br>
H Â Â Â Â 3.637077165 Â 5.076985202 Â 5.050984568<br>
H Â Â Â Â 3.611543166 Â 5.933006456 Â 3.490221051<br>
H Â Â Â Â 2.332375720 Â 3.760276416 Â 3.383439061<br>
H Â Â Â Â 3.714361008 Â 3.760355870 Â 2.259592492<br>
LAST_IMAGE<br>
ATOMIC_POSITIONS {angstrom}<br>
C Â Â Â Â 6.121592696 Â 3.760535885 Â 4.641499347<br>
C Â Â Â Â 5.535560000 Â 5.025712602 Â 4.000000000<br>
C Â Â Â Â 5.535560000 Â 2.495388270 Â 4.000000000<br>
C Â Â Â Â 3.977918610 Â 5.023959085 Â 4.000000000<br>
C Â Â Â Â 3.977930112 Â 2.497154140 Â 4.000000000<br>
C Â Â Â Â 3.393609861 Â 3.760551962 Â 4.644872629<br>
H Â Â Â Â 5.913189538 Â 3.760513868 Â 5.732562614<br>
H Â Â Â Â 7.227121303 Â 3.760507977 Â 4.543954834<br>
H Â Â Â Â 5.908541836 Â 5.092099491 Â 2.955785191<br>
H Â Â Â Â 5.923102018 Â 5.926437334 Â 4.518072829<br>
H Â Â Â Â 5.908479393 Â 2.429064594 Â 2.955753950<br>
H Â Â Â Â 5.923126757 Â 1.594603868 Â 4.517936370<br>
H Â Â Â Â 3.590403695 Â 1.596442101 Â 4.516411429<br>
H Â Â Â Â 3.603091688 Â 2.435078428 Â 2.956089377<br>
H Â Â Â Â 3.590454294 Â 5.924681359 Â 4.516455545<br>
H Â Â Â Â 3.603071258 Â 5.086031218 Â 2.956078488<br>
H Â Â Â Â 3.602033618 Â 3.760529459 Â 5.735973241<br>
H Â Â Â Â 2.288228742 Â 3.760541827 Â 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>
--<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et ègaux en droits. Les distinctions sociales<br>
ne peuvent être fondèes que sur l'utilitè commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et<br>
imprescriptibles de l'homme. Ces droits sont la libertè,<br>
la propriètè, la sùretè et la rèsistance à l'oppression.<br>
********************************************************<br>
<br>
  Giuseppe Mattioli               <br>
  CNR - ISTITUTO DI STRUTTURA DELLA MATERIA  <br>
  v. Salaria Km 29,300 - C.P. 10         <br>
  I 00015 - Monterotondo Stazione (RM)      <br>
  Tel + 39 06 90672836 - Fax +39 06 90672316   <br>
  E-mail: <<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>><br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
</blockquote></div><br>
</div></div></blockquote></div><br>