[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
>
>
> -----------------------------------------------------------------------------------------------------------------
>
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>
--
Best Regards
Muhammad Adnan Saqlain
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