[Pw_forum] problems with input_dft='vdW-DF' in neb.x calculations
Layla Martin-Samos
lmartinsamos at gmail.com
Mon Apr 18 09:04:59 CEST 2011
In kernel table I change at line 172
allocate(...) with if(.not. allocated) allocate
if(.not.allocated(q_mesh)) allocate( q_mesh(Nqs) )
if(.not.allocated(kernel)) allocate( kernel(0:Nr_points,Nqs,Nqs))
if(.not.allocated(d2phi_dk2)) allocate(d2phi_dk2(0:Nr_points,Nqs,Nqs) )
you can download the svn version of the routines or change it by hand.
(neb calls n_input_image times the read input routines of pwscf, so it was
trying to allocate an object that was already allocated).
bests
Layla
2011/4/18 Layla Martin-Samos <lmartinsamos at gmail.com>
> 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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>
>
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