[Pw_forum] BUG in NEB calculations with tefield=true
Maxim Skripnik
maxim.skripnik at uni-konstanz.de
Tue Nov 7 16:20:55 CET 2017
The smallest example I have here is a molecule with 58 atoms. It takes 7
hours on 16 cores and produces the described behavior. But one doesn't
have to wait until NEB has converged. You can see the NaN and ***** in
the .path file already after the first NEB step, which takes ~15 minutes
on 16 cores.
See attachment for the input file.
-------------- next part --------------
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode = 'restart'
string_method = 'neb'
nstep_path = 200
ds = 1.5
opt_scheme = "broyden"
num_of_images = 7
k_max = 0.3
k_min = 0.1
CI_scheme = "auto"
path_thr = 0.02
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
prefix = "neb"
pseudo_dir = './pp'
outdir='./tmp'
etot_conv_thr = 1.0D-5
forc_conv_thr = 1.0D-5
tefield = .true.
dipfield = .true.
/
&SYSTEM
ibrav = 0, celldm(1) = 1.89035917
nat = 58, ntyp = 3
nosym = .true.
ecutwfc = 40.0, ecutrho = 400.0
occupations = 'smearing', smearing = 'gaussian', degauss = 0.01
vdw_corr = 'dft-d'
edir = 3, emaxpos = 0.9, eopreg = 0.2
eamp = 0.000972345271436
/
&ELECTRONS
conv_thr = 1.D-10
/
&IONS
/
ATOMIC_SPECIES
H 1.00 H.pbe-rrkjus.UPF
C 12.00 C.pbe-rrkjus.UPF
N 14.00 N.pbe-rrkjus.UPF
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { angstrom }
H 4.355073897 9.689542957 9.159666061 1 1 0
H 5.750963124 8.230215131 9.158660831 1 1 0
N 3.649711354 7.612348525 9.155830247 1 1 0
N 6.456171011 10.307162495 9.162442028 1 1 0
N 6.457895402 7.494576002 9.156691631 1 1 0
N 3.648008884 10.425019804 9.161706008 1 1 0
C 6.282711105 11.663495792 9.166605914 1 1 0
C 3.823110964 6.256020817 9.154555506 1 1 0
C 6.162153268 6.149298326 9.152367432 1 1 0
C 3.943584353 11.770340015 9.165003247 1 1 0
N 5.131395313 12.338375660 9.166933889 1 1 0
N 4.974395458 5.581122661 9.151585229 1 1 0
C 7.803979137 10.077035111 9.165575628 1 1 0
C 2.301926926 7.842452424 9.158152543 1 1 0
C 7.814147531 7.735214361 9.158453543 1 1 0
C 2.291812814 10.184264590 9.161590454 1 1 0
N 1.675723414 9.020767911 9.159958540 1 1 0
N 8.430332747 8.898710924 9.163137238 1 1 0
C 7.573351175 12.351558729 9.172519813 1 1 0
C 2.532462292 5.567984186 9.156809563 1 1 0
C 8.545496285 11.337653865 9.172373351 1 1 0
C 2.670997709 12.463260246 9.166795565 1 1 0
C 1.560318088 6.581873506 9.158833501 1 1 0
C 7.434583832 5.456252545 9.150352213 1 1 0
C 1.651070644 11.483918035 9.164644243 1 1 0
C 8.454683480 6.435400889 9.154388173 1 1 0
H 2.935679780 3.445644156 9.157751932 1 1 0
C 2.173888334 4.224293678 9.158680044 1 1 0
C 7.931976422 13.695238291 9.179642383 1 1 0
H 7.170268267 14.473980438 9.179908933 1 1 0
H 6.949422164 3.351369296 9.143177058 1 1 0
C 7.743638261 4.096433605 9.146174600 1 1 0
C 2.361504843 13.822982388 9.171191501 1 1 0
H 3.155462553 14.568324853 9.173241565 1 1 0
C 9.903108887 11.639107776 9.179968563 1 1 0
C 0.202690796 6.280367171 9.162401835 1 1 0
C 0.304949953 11.848116096 9.166830453 1 1 0
C 9.800694841 6.070768665 9.154573580 1 1 0
H 10.648868922 10.845093686 9.180707033 1 1 0
H -0.472029090 11.085105057 9.165806587 1 1 0
H -0.543144659 7.074314861 9.164311304 1 1 0
H 10.577919636 6.833511515 9.157955731 1 1 0
C 9.088042482 3.737801928 9.146119972 1 1 0
C 1.016978119 14.181227889 9.173398936 1 1 0
C 0.811165657 3.918365854 9.162325404 1 1 0
C 9.294712322 14.001096413 9.187087637 1 1 0
C 0.001182839 13.205979187 9.171124523 1 1 0
C 10.104065634 4.712803461 9.150512750 1 1 0
C 10.266320168 12.987660393 9.187501403 1 1 0
C -0.160469280 4.931778303 9.164060438 1 1 0
H 9.364427610 2.683663084 9.142630640 1 1 0
H 0.740284174 15.235279553 9.177605775 1 1 0
H 0.492269099 2.876095789 9.164262229 1 1 0
H 9.613643045 15.043340147 9.193114998 1 1 0
H -1.040834617 13.524888083 9.173298459 1 1 0
H 11.145988960 4.393590861 9.151035019 1 1 0
H -1.215257211 4.657211114 9.167156788 1 1 0
H 11.321110876 13.262150906 9.194319537 1 1 0
LAST_IMAGE
ATOMIC_POSITIONS { angstrom }
H 5.524341484 9.923998522 9.155468229 1 1 0
H 5.484350077 7.976402286 9.156492030 1 1 0
N 3.745649522 7.508041291 9.156728606 1 1 0
N 6.423322370 10.455249960 9.158916931 1 1 0
N 6.360639409 7.408432535 9.154929495 1 1 0
N 3.806247861 10.464614585 9.158867020 1 1 0
C 6.270387641 11.827722206 9.164349137 1 1 0
C 3.839143434 6.144104505 9.156060284 1 1 0
C 6.151057886 6.043492514 9.152942810 1 1 0
C 3.956232024 11.823360814 9.162445572 1 1 0
N 5.118702360 12.479624028 9.164838894 1 1 0
N 4.973293300 5.439963784 9.153606037 1 1 0
C 7.755993262 10.089944016 9.161963189 1 1 0
C 2.420888188 7.829223326 9.159051862 1 1 0
C 7.707199719 7.718343292 9.155622628 1 1 0
C 2.469471335 10.198406618 9.160470411 1 1 0
N 1.846694667 9.026093128 9.160337722 1 1 0
N 8.305538575 8.892327752 9.159267333 1 1 0
C 7.594447594 12.400862262 9.171389748 1 1 0
C 2.511970579 5.530969808 9.158745948 1 1 0
C 8.512546800 11.325375962 9.170004187 1 1 0
C 2.655570519 12.490943244 9.165659798 1 1 0
C 1.606425260 6.604719092 9.160616006 1 1 0
C 7.450274895 5.416041108 9.151300955 1 1 0
C 1.706329172 11.455569690 9.164326484 1 1 0
C 8.412077700 6.452672832 9.153066579 1 1 0
H 2.780992126 3.386847227 9.158886401 1 1 0
C 2.070707515 4.212804979 9.160363319 1 1 0
C 8.035581030 13.724908038 9.180744219 1 1 0
H 7.318903839 14.544770923 9.182248018 1 1 0
H 7.086348143 3.285310648 9.147508091 1 1 0
C 7.836302810 4.074862168 9.149015873 1 1 0
C 2.269261613 13.826233993 9.170484326 1 1 0
H 3.013114025 14.622095876 9.171722116 1 1 0
C 9.888637713 11.557591942 9.177973598 1 1 0
C 0.233946692 6.388961610 9.164008249 1 1 0
C 0.343969791 11.727972163 9.167640224 1 1 0
C 9.777396660 6.163702306 9.152750857 1 1 0
H 10.587645695 10.722555757 9.177388761 1 1 0
H -0.382544548 10.916330696 9.166689385 1 1 0
H -0.458348629 7.229980511 9.165315275 1 1 0
H 10.510335636 6.969126291 9.154058254 1 1 0
C 9.198058126 3.793568428 9.148766234 1 1 0
C 0.899372589 14.102785626 9.173927401 1 1 0
C 0.690550870 3.993156682 9.164108178 1 1 0
C 9.407787990 13.949642356 9.188883892 1 1 0
C -0.049279089 13.069167918 9.172423301 1 1 0
C 10.157078048 4.825980913 9.150718675 1 1 0
C 10.323273205 12.878450001 9.187512686 1 1 0
C -0.214473666 5.065190703 9.165865884 1 1 0
H 9.534561789 2.757124101 9.146958246 1 1 0
H 0.558286454 15.138040196 9.178076164 1 1 0
H 0.306848375 2.972937730 9.165771279 1 1 0
H 9.786858313 14.971243999 9.197007462 1 1 0
H -1.109887586 13.320475717 9.175187003 1 1 0
H 11.215470307 4.566548876 9.150600254 1 1 0
H -1.284570319 4.857974024 9.168829434 1 1 0
H 11.391468847 13.093868444 9.194559046 1 1 0
END_POSITIONS
K_POINTS { gamma }
CELL_PARAMETERS { alat }
19.694202156 -0.000002288 0.000000000
-9.847103060 17.055678724 0.000000000
0.000000000 0.000000000 16.000000000
END_ENGINE_INPUT
END
More information about the users
mailing list