[Pw_forum] Problems with neb.x

Muhammad Adnan adnansaqlain at gmail.com
Thu Dec 18 23:44:56 CET 2014


Hi
you are missing a key line
END_POSITION
which should be before these lines
END_ENGINE_INPUT
END

On Fri, Dec 19, 2014 at 3:38 AM, Joshua Davis <davis101 at chemistry.msu.edu>
wrote:
>
> I am having major problems with the neb.x package.  I am running QE 5.1
> with ifort version 13, mkl 11, and  fftw 3.3.3  the program.
>
> the program keep crashing with no errors except:
> forrtl: severe (24): end-of-file during read, unit 99,
>
> I have recompiled with several options, checked library dependence (ldd),
> checked the neb.x input documents and pw.x input  document several times
> over.  What am I doing wrong?  I am at a lost.
> Thank you for the help
>
> Here is my input file
> BEGIN
> BEGIN_PATH_INPUT
> &PATH
>  string_method = 'neb',
>  restart_mode = 'from_scratch',
>  nstep_path = 20,
>  num_of_images = 3,
>  opt_scheme = 'broyden',
>  Cl_scheme = 'no-Cl',
>  path_thr = 0.05D0,
>  k_max = 0.3D0,
>  k_min = 0.2D0
> /
> END_PATH_INPUT
> BEGIN_ENGINE_INPUT
> &CONTROL
>   title = 'MgB5C2NEBppxdir',
>   pseudo_dir = './pot',
>   outdir = './scratch'
> /
>
> &SYSTEM
>   ibrav = 0,
>   nat = 52,
>   ntyp = 3,
>   ecutwfc = 60.0,
>   nosym = .TRUE.,
>   nspin = 1,
>   occupations = 'fixed'
> /
>
> &ELECTRONS
> /
>
> &IONS
> /
>
> ATOMIC_SPECIES
>  Mg 24.305 Mg.pbe-nsp-bpaw.UPF
>  B 10.81 B.pbe-n-kjpaw_psl.0.1.UPF
>  C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF
>
> CELL_PARAMETERS (angstrom)
>    8.095122493   0.000000000   0.000000000
>    0.000000000   8.337962106   0.000000000
>    0.000000000   0.000000000   8.082758029
>
> K_POINTS (automatic)
>  1 1 1  0 0 0
>
> BEGIN_POSITIONS
> FIRST_IMAGE
> ATOMIC_POSITIONS (angstrom)
> Mg    0.845068    0.000000    8.000212
> Mg    0.845045    4.168979    3.958845
> Mg    4.075981    0.000000    3.183308
> Mg    4.076002    4.168981    7.224648
>  B    2.052684    3.306708    1.970176
>  B    2.052683    5.031254    1.970176
>  B    2.052677    7.475689    6.011549
>  B    2.052677    0.862273    6.011549
>  B    2.064882    3.307219    6.040035
>  B    2.064882    5.030743    6.040035
>  B    2.064883    7.476201    1.998659
>  B    2.064883    0.861761    1.998659
>  B    5.986940    3.319466    2.135753
>  B    5.986940    5.018496    2.135753
>  B    5.986943    7.488448    6.177130
>  B    5.986943    0.849515    6.177130
>  B    5.990645    3.312435    6.116407
>  B    5.990645    5.025527    6.116407
>  B    5.990651    7.481419    2.075033
>  B    5.990651    0.856544    2.075033
>  B    2.064998    2.075661    3.178651
>  B    2.064997    6.262300    3.178651
>  B    2.065003    6.244645    7.220028
>  B    2.065002    2.093316    7.220029
>  B    5.979606    2.080750    3.388592
>  B    5.979606    6.257212    3.388592
>  B    5.979605    6.249736    7.429972
>  B    5.979605    2.088226    7.429971
>  B    0.801448    2.066789    1.997745
>  B    0.801448    6.271173    1.997745
>  B    0.801447    6.235767    6.039126
>  B    0.801447    2.102195    6.039125
>  B    4.770778    2.117023    2.095029
>  B    4.770778    6.220939    2.095030
>  B    4.770778    6.286010    6.136405
>  B    4.770777    2.051953    6.136405
>  B    2.073791    2.096030    0.791135
>  B    2.073792    6.241930    0.791134
>  B    2.073789    6.265014    4.832511
>  B    2.073790    2.072948    4.832511
>  B    7.191083    2.068415    2.117661
>  B    7.191083    6.269547    2.117661
>  B    7.191082    6.237391    6.159041
>  B    7.191082    2.100571    6.159041
>  C    3.181387    2.097881    1.983747
>  C    3.181387    6.240081    1.983747
>  C    3.181386    6.266864    6.025121
>  C    3.181386    2.071098    6.025122
>  C    5.975748    2.105092    0.986423
>  C    5.975748    6.232871    0.986423
>  C    5.975750    6.274077    5.027800
>  C    5.975750    2.063885    5.027800
> LAST_IMAGE
> ATOMIC_POSITIONS (angstrom)
> Mg    0.878469    0.000000    7.872954
> Mg    3.883882    4.168979    3.251711
> Mg    3.877212    0.000000    3.338624
> Mg    4.027418    4.168979    7.157646
>  B    1.995984    3.300850    1.987564
>  B    1.995984    5.037108    1.987564
>  B    2.138720    7.477817    6.009026
>  B    2.138720    0.860140    6.009026
>  B    2.097509    3.303321    5.978879
>  B    2.097509    5.034636    5.978879
>  B    2.001265    7.479189    1.948514
>  B    2.001265    0.858769    1.948514
>  B    5.926079    3.312514    2.174691
>  B    5.926079    5.025444    2.174691
>  B    6.036921    7.491533    6.226029
>  B    6.036921    0.846424    6.226029
>  B    6.039310    3.310549    6.185526
>  B    6.039310    5.027409    6.185526
>  B    5.939344    7.485109    2.176774
>  B    5.939344    0.852848    2.176774
>  B    2.044602    2.050590    3.165821
>  B    2.044602    6.287368    3.165821
>  B    2.109555    6.225126    7.203114
>  B    2.109554    2.112830    7.203114
>  B    5.997423    2.079640    3.453957
>  B    5.997423    6.258317    3.453957
>  B    6.010190    6.260912    7.472973
>  B    6.010190    2.077046    7.472973
>  B    0.771394    2.097669    2.022043
>  B    0.771394    6.240289    2.022043
>  B    0.864288    6.241228    6.018758
>  B    0.864288    2.096729    6.018758
>  B    4.723240    2.069400    2.083690
>  B    4.723240    6.268558    2.083690
>  B    4.819447    6.294239    6.178204
>  B    4.819447    2.043719    6.178204
>  B    2.060999    2.114117    0.769094
>  B    2.060999    6.223841    0.769094
>  B    2.117136    6.281547    4.818300
>  B    2.117136    2.056410    4.818300
>  B    7.156850    2.091383    2.151134
>  B    7.156850    6.246575    2.151134
>  B    7.249700    6.247041    6.188377
>  B    7.249700    2.090917    6.188376
>  C    3.148455    2.068442    1.944497
>  C    3.148455    6.269516    1.944498
>  C    3.242578    6.268828    6.036011
>  C    3.242578    2.069129    6.036011
>  C    5.962867    2.084445    1.034024
>  C    5.962866    6.253513    1.034024
>  C    6.020674    6.266679    5.079765
>  C    6.020674    2.071278    5.079765
> END_ENGINE_INPUT
> END
>
>
> Thanks for the Help
>
> ----------------------------------------------------------------------------------------------------------------
> Joshua D. Davis
>
> Department of Chemistry
> Michigan State University
>
>
> -----------------------------------------------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


-- 
Best Regards
Muhammad Adnan Saqlain
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141219/6fe85b20/attachment.html>


More information about the users mailing list