Dear QE users,
I am running a (my first) NEB calculation in QE, but the calculation
doesn't start and I go the following message:
*********************************************************************************
Message from routine path_gen_inputs:
key word BEGIN missing
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine path_read_namelists (1):
reading namelist path
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
**********************************************************************************
There should be something bad written, but I don't find it ... or maybe
it is well written.
And I am running on 1node and 30cpu per task, QE is compiled in serial
version:
neb.x -inp nebau.scf.david.in > nebau.scf.david.out
Here I attached my input file.
Best regards,
--
A. Dávila
AG. Pehlke
Institut für Theoretische Physik und Astrophysik
Christian-Albrechts-Universität zu Kiel
Leibnizstr. 15
24118 Kiel
BEGIN
BEGIN_PATH_INPUT
&PATH
restart_mode ='from_scratch',
string_method ='neb',
nstep_path =50,
opt_scheme ="broyden",
num_of_images =3,
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
calculation="relax",
prefix='neb_au_p4x4_4lagen',
pseudo_dir='/home/supas331/pseudo/',
outdir='.',
/
&SYSTEM
ibrav = 0,
celldm(1) = 7.853,
nat = 65,
ntyp = 2,
ecutwfc = 25.0,
smearing ='mp',
degauss = 0.01,
occupations ='smearing',
/
&ELECTRONS
mixing_beta=0.3,
conv_thr=1.0D-6,
/
&IONS
ion_dynamics='bfgs',
bfgs_ndim=3,
/
ATOMIC_SPECIES
Au 1.0 au_pbe_v1.uspp.F.UPF
Cl 1.0 cl_pbe_v1.4.uspp.F.UPF
CELL_PARAMETERS { alat }
2.0000 2.0000 0.0000
-2.0000 2.0000 0.0000
0.0000 0.0000 5.0000
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS { alat }
Au 0.000000000 0.000000000 0.000000000 0 0 0
Au 0.500000000 0.500000000 0.000000000 0 0 0
Au 1.000000000 1.000000000 0.000000000 0 0 0
Au 1.500000000 1.500000000 0.000000000 0 0 0
Au -0.500000000 0.500000000 0.000000000 0 0 0
Au 0.000000000 1.000000000 0.000000000 0 0 0
Au 0.500000000 1.500000000 0.000000000 0 0 0
Au 1.000000000 2.000000000 0.000000000 0 0 0
Au -1.000000000 1.000000000 0.000000000 0 0 0
Au -0.500000000 1.500000000 0.000000000 0 0 0
Au 0.000000000 2.000000000 0.000000000 0 0 0
Au 0.500000000 2.500000000 0.000000000 0 0 0
Au -1.500000000 1.500000000 0.000000000 0 0 0
Au -1.000000000 2.000000000 0.000000000 0 0 0
Au -0.500000000 2.500000000 0.000000000 0 0 0
Au 0.000000000 3.000000000 0.000000000 0 0 0
Au -0.000000240 0.500340581 0.491315330
Au 0.499784019 0.999408262 0.492626595
Au 1.000591145 1.500215429 0.492626231
Au 1.499659929 2.000000724 0.491315386
Au -0.499785980 0.999409623 0.492625455
Au -0.000001703 1.498473097 0.493413364
Au 0.501526557 2.000001164 0.493413545
Au 1.000590947 2.499786162 0.492625759
Au -1.000591155 1.500215066 0.492624816
Au -0.501527224 1.999999212 0.493412754
Au 0.000000297 2.501527130 0.493413089
Au 0.499785575 3.000591611 0.492625123
Au -1.499658646 1.999998920 0.491315162
Au -1.000591080 2.499783106 0.492626173
Au -0.499783677 3.000590360 0.492626554
Au 0.000001634 3.499659040 0.491315234
Au 0.000001486 -0.000000528 0.988540025
Au 0.498700274 0.498698745 0.991126014
Au 1.000000258 0.999998979 0.989825217
Au 1.501300749 1.501299446 0.991126170
Au -0.498701337 0.498701812 0.991125784
Au -0.000001515 0.996866430 0.994280908
Au 0.499418177 1.500581011 0.989628582
Au 1.003133060 2.000001552 0.994280417
Au -1.000000462 1.000001380 0.989824785
Au -0.499420983 1.500580575 0.989628138
Au -0.000001337 2.000000432 0.991482733
Au 0.499419209 2.499420979 0.989628455
Au -1.501298164 1.501299080 0.991124969
Au -1.003133158 1.999998424 0.994279785
Au -0.499419009 2.499418258 0.989628392
Au 0.000001634 3.003133640 0.994280646
Au -0.000000700 0.512424079 1.484645935
Au 0.502284386 1.002256672 1.482984563
Au 0.997743132 1.497715662 1.482984944
Au 1.487576174 2.000001220 1.484646034
Au -0.502286847 1.002258063 1.482985469
Au -0.000002093 1.500743077 1.483752265
Au 0.499256650 2.000001599 1.483752117
Au 0.997742632 2.502286651 1.482985917
Au -0.997743346 1.497714891 1.482985661
Au -0.499258125 1.999999080 1.483752760
Au 0.000000384 2.499257517 1.483752522
Au 0.502286264 2.997743544 1.482985496
Au -1.487575105 1.999997990 1.484645440
Au -0.997742667 2.502283054 1.482985163
Au -0.502283692 2.997742058 1.482984968
Au 0.000002465 3.487575497 1.484645807
Cl 0.000000000 0.000000000 1.943086520 0 0 1
LAST_IMAGE
ATOMIC_POSITIONS { alat }
Au 0.000000000 0.000000000 0.000000000 0 0 0
Au 0.500000000 0.500000000 0.000000000 0 0 0
Au 1.000000000 1.000000000 0.000000000 0 0 0
Au 1.500000000 1.500000000 0.000000000 0 0 0
Au -0.500000000 0.500000000 0.000000000 0 0 0
Au 0.000000000 1.000000000 0.000000000 0 0 0
Au 0.500000000 1.500000000 0.000000000 0 0 0
Au 1.000000000 2.000000000 0.000000000 0 0 0
Au -1.000000000 1.000000000 0.000000000 0 0 0
Au -0.500000000 1.500000000 0.000000000 0 0 0
Au 0.000000000 2.000000000 0.000000000 0 0 0
Au 0.500000000 2.500000000 0.000000000 0 0 0
Au -1.500000000 1.500000000 0.000000000 0 0 0
Au -1.000000000 2.000000000 0.000000000 0 0 0
Au -0.500000000 2.500000000 0.000000000 0 0 0
Au 0.000000000 3.000000000 0.000000000 0 0 0
Au 0.000145712 0.500143745 0.491706726
Au 0.499854030 0.999851513 0.491700247
Au 1.000125442 1.500123026 0.491812310
Au 1.499879461 1.999877297 0.491818838
Au -0.500366665 0.999969865 0.491833244
Au 0.000027312 1.500363389 0.491828476
Au 0.499630911 1.998314674 0.493243717
Au 1.001687746 2.500372363 0.493248747
Au -0.999575625 1.500426734 0.492881251
Au -0.500430222 1.999572851 0.492876510
Au 0.000432371 2.500435255 0.492200103
Au 0.499568062 2.999570268 0.492204854
Au -1.500030263 1.999633174 0.491839822
Au -0.999636013 2.500027592 0.491833262
Au -0.501685229 2.999630701 0.493248900
Au 0.000372061 3.501687321 0.493255791
Au 0.000058445 0.003143701 0.992540734
Au 0.499517460 0.500478303 0.989965843
Au 0.996856634 0.999941207 0.992520392
Au 1.500464800 1.499539726 0.989653362
Au -0.496854078 0.500056496 0.992530731
Au 0.000480344 0.999515197 0.989954600
Au 0.499943294 1.496854215 0.992508692
Au 0.999542323 2.000462529 0.989641998
Au -1.000528965 0.999493506 0.990422947
Au -0.499632767 1.499627920 0.990731719
Au 0.000506432 2.000529222 0.990397609
Au 0.499844382 2.500160612 0.991078059
Au -1.500508863 1.499473119 0.990433452
Au -1.000374392 2.000369659 0.990743200
Au -0.499472971 2.500508669 0.990411209
Au 0.000158530 2.999846425 0.991089258
Au -0.014931102 0.485070073 1.485500738
Au 0.514927297 1.014929422 1.485479768
Au 1.003950238 1.503952576 1.483095024
Au 1.496045951 1.996047199 1.483117547
Au -0.505623446 1.003698436 1.480269951
Au -0.003695631 1.505625553 1.480248347
Au 0.500253512 2.000421109 1.483103298
Au 0.999577071 2.499743727 1.483124310
Au -0.999889056 1.500109343 1.484099153
Au -0.500106236 1.999890786 1.484077934
Au -0.000005690 2.499991223 1.483544237
Au 0.500005479 3.000003803 1.483565642
Au -1.496302288 1.994375614 1.480292964
Au -0.994374693 2.496303791 1.480270013
Au -0.499578213 3.000254403 1.483124488
Au -0.000256194 3.499577405 1.483147502
Cl 0.250000000 0.750000000 1.962157908 0 0 1
END_POSITIONS
K_POINTS { automatic }
5 5 1 0 0 0
END_ENGINE_INPUT
END
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