[Pw_forum] Problems with neb.x
Joshua Davis
davis101 at chemistry.msu.edu
Thu Dec 18 23:38:28 CET 2014
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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