[Pw_forum] Problem Regarding neb calculation

RAMESWAR BHATTACHARJEE bitub22 at gmail.com
Wed May 28 15:41:18 CEST 2014


Dear All,
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
---------------------------------------------------------------------------------------------------------------------------------
BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'from_scratch'
  string_method     = 'neb',
  nstep_path        = 250,
  ds                = 2.D0,
  opt_scheme        = "broyden",
  num_of_images     = 10,
  k_max             = 0.3D0,
  k_min             = 0.2D0,
  path_thr          = 0.1D0,
  CI_scheme         = "auto",
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
                      outdir =
'/work/spad/rameswar/NEB_acoh/neb_pentadiene/' ,
                  pseudo_dir = '/work/spad/espresso-5.0/pseudo/' ,
                    prefix = 'pentadiene' ,

/
&SYSTEM
                          ibrav = 0,
                         celldm(1) = 1.8903
                         nat = 13,
                        ntyp = 2,
                     ecutwfc = 30 ,
                     ecutrho = 300 ,
                 occupations = 'smearing' ,
                    smearing = 'gaussian'
                    degauss = 0.01
                   tot_charge=0,
                     nosym = .true.
/
 &ELECTRONS
              electron_maxstep = 1000 ,
                 conv_thr = 1.0d-6
                 mixing_beta = 0.3 ,
               diagonalization='david'
               diago_david_ndim = 4
/
 &IONS
               upscale = 100 ,

/
&CELL
cell_dynamics='bfgs',
 press = 0.0
/
ATOMIC_SPECIES
H   1.008    H.pbe-van_ak.UPF
C   12.0107  C.pbe-van_ak.UPF

BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
 C                  1.31953600    0.39251400   -0.19343100
 H                  2.06529200    0.99605700   -0.71272700
 C                  0.05078000    1.08150100    0.07624800
 H                  0.14286600    2.15744500    0.22388600
 C                 -1.19511100    0.56812000    0.11418900
 H                 -2.00384900    1.26564900    0.33037400
 C                  1.66688000   -0.85585100    0.16169100
 H                  1.00988300   -1.50109900    0.73605200
 H                  2.64463400   -1.25497800   -0.09145400
 C                 -1.61619400   -0.85095500   -0.13977400
 H                 -0.86303200   -1.40706100   -0.70511400
 H                 -1.79063100   -1.39166100    0.80077400
 H                 -2.56051200   -0.87631800   -0.69533200
LAST_IMAGE
ATOMIC_POSITIONS angstrom
 C                 -1.19534800    0.56802500   -0.11421000
 H                 -2.00438700    1.26537500   -0.32984500
 C                  0.05037100    1.08169200   -0.07634100
 H                  0.14251100    2.15766000   -0.22366400
 C                  1.31930100    0.39264000    0.19337400
 H                  2.06491000    0.99644800    0.71260700
 C                 -1.61573100   -0.85129100    0.13977700
 H                 -1.78972900   -1.39225000   -0.80073900
 H                 -2.56016400   -0.87714600    0.69510400
 C                  1.66702300   -0.85563500   -0.16164600
 H                 -0.86209300   -1.40685600    0.70503200
 H                  1.01027200   -1.50148700   -0.73565400
 H                  2.64498300   -1.25433600    0.09143800

END_POSITIONS

K_POINTS gamma

CELL_PARAMETERS
20.00  0.000  0.000
0.000   20.000  0.000
0.000  0.000  20.0000
END_ENGINE_INPUT
END

-------------------------------------------------------------------------------------------------------------------------------


and the coordinate of the images are
-----------------------------------------------------------------------------------------------------------------------------------
first_image
    C      1.3195360000      0.3925140000     -0.1934310000
    H      2.0652920000      0.9960570000     -0.7127270000
    C      0.0507800000      1.0815010000      0.0762480000
    H      0.1428660000      2.1574450000      0.2238860000
    C     -1.1951110000      0.5681200000      0.1141890000
    H     -2.0038490000      1.2656490000      0.3303740000
    C      1.6668800000     -0.8558510000      0.1616910000
    H      1.0098830000     -1.5010990000      0.7360520000
    H      2.6446340000     -1.2549780000     -0.0914540000
    C     -1.6161940000     -0.8509550000     -0.1397740000
    H     -0.8630320000     -1.4070610000     -0.7051140000
    H     -1.7906310000     -1.3916610000      0.8007740000
    H     -2.5605120000     -0.8763180000     -0.6953320000
intermediate_image    1
    C      1.0416235670      0.4096826261     -0.1847281913
    H      1.6124607436      1.0267761067     -0.6708528399
    C      0.0537058850      1.0860702728      0.0596630422
    H      0.1428460638      2.1576140221      0.1739526568
    C     -0.9199608069      0.5450727328      0.1232272746
    H     -1.5512985038      1.2363516284      0.3734291705
    C      1.2981007866     -0.8528495649      0.1593086615
    H      0.6962406140     -1.4898303363      0.5653138105
    H      2.0674711412     -1.2145164128     -0.0045940149
    C     -1.2504287178     -0.8463507998     -0.1379062740
    H     -0.8587514466     -1.4116254973     -0.5513732775
    H     -1.4782928984     -1.4045884656      0.6307027960
    H     -1.9830206898     -0.9185018154     -0.6095645184
intermediate_image    2
    C      0.7697708965      0.4198288397     -0.1781298039
    H      1.1576798732      1.0584049209     -0.6299548953
    C      0.0600373019      1.1062813519      0.0442962608
    H      0.1428386007      2.1578869519      0.1237678121
    C     -0.6539753372      0.5118928036      0.1335399475
    H     -1.0971330198      1.2078106990      0.4173145558
    C      0.9212569220     -0.8438869413      0.1580428030
    H      0.3810863513     -1.4792141963      0.3937583913
    H      1.4957342148     -1.1792660778      0.0820502918
    C     -0.8723392467     -0.8299444788     -0.1292797358
    H     -0.8589855856     -1.4266486470     -0.3986380386
    H     -1.1648720529     -1.4181501883      0.4604625178
    H     -1.4102486256     -0.9617493545     -0.5293429090
intermediate_image    3
    C      0.5152709718      0.4164260568     -0.1815486968
    H      0.6986982750      1.0908440287     -0.5905036296
    C      0.0627472742      1.1566352211      0.0253546832
    H      0.1427755023      2.1583161254      0.0731925773
    C     -0.4014949867      0.4650729032      0.1571386960
    H     -0.6390783549      1.1795902675      0.4645508606
    C      0.5324329659     -0.8140711069      0.1540264641
    H      0.0657799714     -1.4716702851      0.2203884887
    H      0.9349463549     -1.1638419454      0.1759490522
    C     -0.4781050609     -0.8230493527     -0.1175326270
    H     -0.8714517559     -1.4255596409     -0.2343839151
    H     -0.8508633194     -1.4331811207      0.2942385733
    H     -0.8406517784     -1.0123247430     -0.4715073100
intermediate_image    4
    C      0.2787694936      0.4133995319     -0.2941708064
    H      0.2088503172      1.1275631771     -0.5637816490
    C      0.0568888419      1.1950962371      0.0007780485
    H      0.1429175143      2.1583892534      0.0190973599
    C     -0.1552204492      0.4306419342      0.2908511281
    H     -0.1530540411      1.1512497159      0.5343678558
    C      0.2537009233     -0.7461400629      0.2226441223
    H     -0.2467315902     -1.4712624484      0.0300927454
    H      0.3135381160     -1.1855709022      0.3223140066
    C     -0.2037123083     -0.7564542621     -0.1926243029
    H     -0.8859977082     -1.4104737852     -0.0664084280
    H     -0.5323440561     -1.4522500049      0.1159392834
    H     -0.2064322945     -1.1310654114     -0.4267527875
intermediate_image    5
    C     -0.1115876668      0.4269928554     -0.3008617870
    H     -0.0930377972      1.1470010345     -0.5409666281
    C      0.0562258918      1.1965905485      0.0009822449
    H      0.1429224793      2.1584063967     -0.0123636558
    C      0.2356282630      0.4153249469      0.3020697380
    H      0.1487946133      1.1318737416      0.5598152551
    C     -0.1611903412     -0.7542762665      0.2105957709
    H     -0.4990534627     -1.4540644055     -0.0949995760
    H     -0.1257034359     -1.1406838592      0.4153835240
    C      0.2115378755     -0.7429183752     -0.2366369732
    H     -0.8859304121     -1.4104266076      0.0446838834
    H     -0.2812713037     -1.4700597929     -0.0039106157
    H      0.2339335275     -1.1806735747     -0.3382816195
intermediate_image    6
    C     -0.4014272064      0.4649683123     -0.1571127693
    H     -0.6391673180      1.1792736818     -0.4642506604
    C      0.0626008101      1.1566646778     -0.0254538503
    H      0.1426587089      2.1583862967     -0.0729547358
    C      0.5150783912      0.4165784260      0.1814594883
    H      0.6984705317      1.0911965754      0.5905762897
    C     -0.4777203227     -0.8233191632      0.1176047364
    H     -0.8502910428     -1.4334542304     -0.2940406376
    H     -0.8403177395     -1.0130648561      0.4712712403
    C      0.5321642170     -0.8138536755     -0.1539666924
    H     -0.8711631070     -1.4255566070      0.2342325112
    H      0.0656390413     -1.4717233751     -0.2200530275
    H      0.9349299266     -1.1630804517     -0.1760670382
intermediate_image    7
    C     -0.6540926426      0.5117847521     -0.1335649407
    H     -1.0974670860      1.2075139819     -0.4169306314
    C      0.0598067280      1.1063825854     -0.0443914639
    H      0.1426416757      2.1580055595     -0.1235459667
    C      0.7696384692      0.4199588647      0.1780830306
    H      1.1574983643      1.0587665913      0.6299769792
    C     -0.8720278169     -0.8301974232      0.1292812646
    H     -1.1642569308     -1.4185234487     -0.4603486709
    H     -1.4100522160     -0.9625446967      0.5291524682
    C      0.9212481920     -0.8436552585     -0.1580088351
    H     -0.8584542009     -1.4265788672      0.3985788894
    H      0.3811905012     -1.4793813800     -0.3934381793
    H      1.4959376694     -1.1785749433     -0.0821162445
intermediate_image    8
    C     -0.9201430644      0.5449713763     -0.1232516573
    H     -1.5517343360      1.2360652468     -0.3729725461
    C      0.0533905907      1.0862173983     -0.0597553868
    H      0.1425698921      2.1577810033     -0.1737307337
    C      1.0414389172      0.4098096406      0.1846752988
    H      1.6121794999      1.0271532518      0.6708041505
    C     -1.2500420892     -0.8466659630      0.1379098688
    H     -1.4775338524     -1.4050691232     -0.6306277600
    H     -1.9827488578     -0.9193111730      0.6093589204
    C      1.2981731324     -0.8526231990     -0.1592693760
    H     -0.8580137776     -1.4114702974      0.5512968311
    H      0.6964863918     -1.4901087050     -0.5649549149
    H      2.0677428150     -1.2138519535      0.0045539681
last_image
    C     -1.1953480000      0.5680250000     -0.1142100000
    H     -2.0043870000      1.2653750000     -0.3298450000
    C      0.0503710000      1.0816920000     -0.0763410000
    H      0.1425110000      2.1576600000     -0.2236640000
    C      1.3193010000      0.3926400000      0.1933740000
    H      2.0649100000      0.9964480000      0.7126070000
    C     -1.6157310000     -0.8512910000      0.1397770000
    H     -1.7897290000     -1.3922500000     -0.8007390000
    H     -2.5601640000     -0.8771460000      0.6951040000
    C      1.6670230000     -0.8556350000     -0.1616460000
    H     -0.8620930000     -1.4068560000      0.7050320000
    H      1.0102720000     -1.5014870000     -0.7356540000
    H      2.6449830000     -1.2543360000      0.0914380000

-------------------------------------------------------------------------------------------------------------------------

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.

Best regards
Rameswar Bhattacharjee
Dept.of Spectroscopy
IACS Kolkata,
India.
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