<div dir="ltr"><div><div><div><div><div><div><div><div><div><br></div>Dear All,<br></div>I am performing a neb calculation for 1,5 -hydrogen shift.I gave no of image 10.But those image i am getting very terrible ,they are very high energetic.I tried many times but I am getting the same.My input is given below<br>
---------------------------------------------------------------------------------------------------------------------------------<br>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br> restart_mode = 'from_scratch'<br>
string_method = 'neb',<br> nstep_path = 250,<br> ds = 2.D0,<br> opt_scheme = "broyden",<br> num_of_images = 10,<br> k_max = 0.3D0,<br> k_min = 0.2D0,<br>
path_thr = 0.1D0,<br> CI_scheme = "auto",<br>/<br>END_PATH_INPUT<br>BEGIN_ENGINE_INPUT<br>&CONTROL<br> outdir = '/work/spad/rameswar/NEB_acoh/neb_pentadiene/' ,<br>
pseudo_dir = '/work/spad/espresso-5.0/pseudo/' ,<br> prefix = 'pentadiene' ,<br><br>/<br>&SYSTEM<br> ibrav = 0,<br> celldm(1) = 1.8903<br>
nat = 13,<br> ntyp = 2,<br> ecutwfc = 30 ,<br> ecutrho = 300 ,<br> occupations = 'smearing' ,<br> smearing = 'gaussian' <br>
degauss = 0.01<br> tot_charge=0,<br> nosym = .true.<br>/<br> &ELECTRONS<br> electron_maxstep = 1000 ,<br> conv_thr = 1.0d-6<br> mixing_beta = 0.3 ,<br>
diagonalization='david'<br> diago_david_ndim = 4<br>/<br> &IONS<br> upscale = 100 ,<br><br>/<br>&CELL<br>cell_dynamics='bfgs',<br> press = 0.0<br>/<br>ATOMIC_SPECIES<br>
H 1.008 H.pbe-van_ak.UPF<br>C 12.0107 C.pbe-van_ak.UPF<br> <br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>ATOMIC_POSITIONS angstrom <br> C 1.31953600 0.39251400 -0.19343100 <br> H 2.06529200 0.99605700 -0.71272700 <br>
C 0.05078000 1.08150100 0.07624800 <br> H 0.14286600 2.15744500 0.22388600 <br> C -1.19511100 0.56812000 0.11418900 <br> H -2.00384900 1.26564900 0.33037400 <br>
C 1.66688000 -0.85585100 0.16169100 <br> H 1.00988300 -1.50109900 0.73605200 <br> H 2.64463400 -1.25497800 -0.09145400 <br> C -1.61619400 -0.85095500 -0.13977400 <br>
H -0.86303200 -1.40706100 -0.70511400 <br> H -1.79063100 -1.39166100 0.80077400 <br> H -2.56051200 -0.87631800 -0.69533200 <br>LAST_IMAGE<br>ATOMIC_POSITIONS angstrom<br>
C -1.19534800 0.56802500 -0.11421000 <br> H -2.00438700 1.26537500 -0.32984500 <br> C 0.05037100 1.08169200 -0.07634100 <br> H 0.14251100 2.15766000 -0.22366400 <br>
C 1.31930100 0.39264000 0.19337400 <br> H 2.06491000 0.99644800 0.71260700 <br> C -1.61573100 -0.85129100 0.13977700 <br> H -1.78972900 -1.39225000 -0.80073900 <br>
H -2.56016400 -0.87714600 0.69510400 <br> C 1.66702300 -0.85563500 -0.16164600 <br> H -0.86209300 -1.40685600 0.70503200 <br> H 1.01027200 -1.50148700 -0.73565400 <br>
H 2.64498300 -1.25433600 0.09143800 <br><br>END_POSITIONS<br><br>K_POINTS gamma<br><br>CELL_PARAMETERS<br>20.00 0.000 0.000<br>0.000 20.000 0.000<br>0.000 0.000 20.0000<br>END_ENGINE_INPUT<br>
END<br><br>-------------------------------------------------------------------------------------------------------------------------------<br><br><br></div>and the coordinate of the images are<br>-----------------------------------------------------------------------------------------------------------------------------------<br>
first_image<br> C 1.3195360000 0.3925140000 -0.1934310000<br> H 2.0652920000 0.9960570000 -0.7127270000<br> C 0.0507800000 1.0815010000 0.0762480000<br> H 0.1428660000 2.1574450000 0.2238860000<br>
C -1.1951110000 0.5681200000 0.1141890000<br> H -2.0038490000 1.2656490000 0.3303740000<br> C 1.6668800000 -0.8558510000 0.1616910000<br> H 1.0098830000 -1.5010990000 0.7360520000<br>
H 2.6446340000 -1.2549780000 -0.0914540000<br> C -1.6161940000 -0.8509550000 -0.1397740000<br> H -0.8630320000 -1.4070610000 -0.7051140000<br> H -1.7906310000 -1.3916610000 0.8007740000<br>
H -2.5605120000 -0.8763180000 -0.6953320000<br>intermediate_image 1<br> C 1.0416235670 0.4096826261 -0.1847281913<br> H 1.6124607436 1.0267761067 -0.6708528399<br> C 0.0537058850 1.0860702728 0.0596630422<br>
H 0.1428460638 2.1576140221 0.1739526568<br> C -0.9199608069 0.5450727328 0.1232272746<br> H -1.5512985038 1.2363516284 0.3734291705<br> C 1.2981007866 -0.8528495649 0.1593086615<br>
H 0.6962406140 -1.4898303363 0.5653138105<br> H 2.0674711412 -1.2145164128 -0.0045940149<br> C -1.2504287178 -0.8463507998 -0.1379062740<br> H -0.8587514466 -1.4116254973 -0.5513732775<br>
H -1.4782928984 -1.4045884656 0.6307027960<br> H -1.9830206898 -0.9185018154 -0.6095645184<br>intermediate_image 2<br> C 0.7697708965 0.4198288397 -0.1781298039<br> H 1.1576798732 1.0584049209 -0.6299548953<br>
C 0.0600373019 1.1062813519 0.0442962608<br> H 0.1428386007 2.1578869519 0.1237678121<br> C -0.6539753372 0.5118928036 0.1335399475<br> H -1.0971330198 1.2078106990 0.4173145558<br>
C 0.9212569220 -0.8438869413 0.1580428030<br> H 0.3810863513 -1.4792141963 0.3937583913<br> H 1.4957342148 -1.1792660778 0.0820502918<br> C -0.8723392467 -0.8299444788 -0.1292797358<br>
H -0.8589855856 -1.4266486470 -0.3986380386<br> H -1.1648720529 -1.4181501883 0.4604625178<br> H -1.4102486256 -0.9617493545 -0.5293429090<br>intermediate_image 3<br> C 0.5152709718 0.4164260568 -0.1815486968<br>
H 0.6986982750 1.0908440287 -0.5905036296<br> C 0.0627472742 1.1566352211 0.0253546832<br> H 0.1427755023 2.1583161254 0.0731925773<br> C -0.4014949867 0.4650729032 0.1571386960<br>
H -0.6390783549 1.1795902675 0.4645508606<br> C 0.5324329659 -0.8140711069 0.1540264641<br> H 0.0657799714 -1.4716702851 0.2203884887<br> H 0.9349463549 -1.1638419454 0.1759490522<br>
C -0.4781050609 -0.8230493527 -0.1175326270<br> H -0.8714517559 -1.4255596409 -0.2343839151<br> H -0.8508633194 -1.4331811207 0.2942385733<br> H -0.8406517784 -1.0123247430 -0.4715073100<br>
intermediate_image 4<br> C 0.2787694936 0.4133995319 -0.2941708064<br> H 0.2088503172 1.1275631771 -0.5637816490<br> C 0.0568888419 1.1950962371 0.0007780485<br> H 0.1429175143 2.1583892534 0.0190973599<br>
C -0.1552204492 0.4306419342 0.2908511281<br> H -0.1530540411 1.1512497159 0.5343678558<br> C 0.2537009233 -0.7461400629 0.2226441223<br> H -0.2467315902 -1.4712624484 0.0300927454<br>
H 0.3135381160 -1.1855709022 0.3223140066<br> C -0.2037123083 -0.7564542621 -0.1926243029<br> H -0.8859977082 -1.4104737852 -0.0664084280<br> H -0.5323440561 -1.4522500049 0.1159392834<br>
H -0.2064322945 -1.1310654114 -0.4267527875<br>intermediate_image 5<br> C -0.1115876668 0.4269928554 -0.3008617870<br> H -0.0930377972 1.1470010345 -0.5409666281<br> C 0.0562258918 1.1965905485 0.0009822449<br>
H 0.1429224793 2.1584063967 -0.0123636558<br> C 0.2356282630 0.4153249469 0.3020697380<br> H 0.1487946133 1.1318737416 0.5598152551<br> C -0.1611903412 -0.7542762665 0.2105957709<br>
H -0.4990534627 -1.4540644055 -0.0949995760<br> H -0.1257034359 -1.1406838592 0.4153835240<br> C 0.2115378755 -0.7429183752 -0.2366369732<br> H -0.8859304121 -1.4104266076 0.0446838834<br>
H -0.2812713037 -1.4700597929 -0.0039106157<br> H 0.2339335275 -1.1806735747 -0.3382816195<br>intermediate_image 6<br> C -0.4014272064 0.4649683123 -0.1571127693<br> H -0.6391673180 1.1792736818 -0.4642506604<br>
C 0.0626008101 1.1566646778 -0.0254538503<br> H 0.1426587089 2.1583862967 -0.0729547358<br> C 0.5150783912 0.4165784260 0.1814594883<br> H 0.6984705317 1.0911965754 0.5905762897<br>
C -0.4777203227 -0.8233191632 0.1176047364<br> H -0.8502910428 -1.4334542304 -0.2940406376<br> H -0.8403177395 -1.0130648561 0.4712712403<br> C 0.5321642170 -0.8138536755 -0.1539666924<br>
H -0.8711631070 -1.4255566070 0.2342325112<br> H 0.0656390413 -1.4717233751 -0.2200530275<br> H 0.9349299266 -1.1630804517 -0.1760670382<br>intermediate_image 7<br> C -0.6540926426 0.5117847521 -0.1335649407<br>
H -1.0974670860 1.2075139819 -0.4169306314<br> C 0.0598067280 1.1063825854 -0.0443914639<br> H 0.1426416757 2.1580055595 -0.1235459667<br> C 0.7696384692 0.4199588647 0.1780830306<br>
H 1.1574983643 1.0587665913 0.6299769792<br> C -0.8720278169 -0.8301974232 0.1292812646<br> H -1.1642569308 -1.4185234487 -0.4603486709<br> H -1.4100522160 -0.9625446967 0.5291524682<br>
C 0.9212481920 -0.8436552585 -0.1580088351<br> H -0.8584542009 -1.4265788672 0.3985788894<br> H 0.3811905012 -1.4793813800 -0.3934381793<br> H 1.4959376694 -1.1785749433 -0.0821162445<br>
intermediate_image 8<br> C -0.9201430644 0.5449713763 -0.1232516573<br> H -1.5517343360 1.2360652468 -0.3729725461<br> C 0.0533905907 1.0862173983 -0.0597553868<br> H 0.1425698921 2.1577810033 -0.1737307337<br>
C 1.0414389172 0.4098096406 0.1846752988<br> H 1.6121794999 1.0271532518 0.6708041505<br> C -1.2500420892 -0.8466659630 0.1379098688<br> H -1.4775338524 -1.4050691232 -0.6306277600<br>
H -1.9827488578 -0.9193111730 0.6093589204<br> C 1.2981731324 -0.8526231990 -0.1592693760<br> H -0.8580137776 -1.4114702974 0.5512968311<br> H 0.6964863918 -1.4901087050 -0.5649549149<br>
H 2.0677428150 -1.2138519535 0.0045539681<br>last_image<br> C -1.1953480000 0.5680250000 -0.1142100000<br> H -2.0043870000 1.2653750000 -0.3298450000<br> C 0.0503710000 1.0816920000 -0.0763410000<br>
H 0.1425110000 2.1576600000 -0.2236640000<br> C 1.3193010000 0.3926400000 0.1933740000<br> H 2.0649100000 0.9964480000 0.7126070000<br> C -1.6157310000 -0.8512910000 0.1397770000<br>
H -1.7897290000 -1.3922500000 -0.8007390000<br> H -2.5601640000 -0.8771460000 0.6951040000<br> C 1.6670230000 -0.8556350000 -0.1616460000<br> H -0.8620930000 -1.4068560000 0.7050320000<br>
H 1.0102720000 -1.5014870000 -0.7356540000<br> H 2.6449830000 -1.2543360000 0.0914380000<br><br>-------------------------------------------------------------------------------------------------------------------------<br>
<br></div>So can anybody help me to sort out the problem.I am also getting the same result for acetic acid dimer proton transfer also.All suggestion will be highly appreciated.Thank you.<br><br></div>Best regards<br></div>
Rameswar Bhattacharjee<br></div>Dept.of Spectroscopy<br></div>IACS Kolkata,<br></div>India.<br></div>