[QE-users] Error while parsing atomic position card
Javier GONZALEZ PLATAS
jplatas at ull.edu.es
Tue Dec 29 10:32:33 CET 2020
You have I2. and not 12. in the coordinate for one of the Al atom
Javier González Platas
Research_ID: I-1937-2015
Orcid: 0000-0003-3339-2998
Departamento de Física
Avda. Astrofísico Fco. Sánchez s/n
Apartado 456
38200 La Laguna. S/C de Tenerife
T. 922 318 251
M. 629 080 140
------------------------------
Aviso de confidencialidad
<https://www.ull.es/informacion-sobre-web-institucional/#aviso-confidencialidad>
El mar, 29 dic 2020 a las 8:42, Bhumika Longakshi (<
longakshi_bhumika at iitgn.ac.in>) escribió:
> Dear All,
>
> I have been trying to do AIMD simulation but it is giving me an error
> message: Error while parsing atomic position card. I checked for the tabs.
> Still it's not working.
>
> Below is the input script and the output message. Can you please help me
> with this?
>
> P.S. atomic positions are generated by MLIP(machine learning interatomic
> potential).
>
> ----------------------------------------------------------------------------------------------------------------
> &CONTROL
> calculation = "md"
> dt = 1.03353e+01
> max_seconds = 6.04800e+05
> nstep = 5000
> pseudo_dir = "01/"
> /
>
> &SYSTEM
> a = 1.21168e+01
> degauss = 1.00000e-02
> ecutrho = 1.00000e+02
> ecutwfc = 2.50000e+01
> ibrav = 2
> nat = 108
> nosym = .TRUE.
> ntyp = 1
> occupations = "smearing"
> smearing = "gaussian"
> /
>
> &ELECTRONS
> conv_thr = 1.00000e-06
> electron_maxstep = 200
> mixing_beta = 7.00000e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
> /
>
> &IONS
> ion_dynamics = "verlet"
> ion_temperature = "rescaling"
> tempw = 9.00000e+02
> /
>
> K_POINTS {gamma}
>
> ATOMIC_SPECIES
> Al 26.98154 Al.pbe-n-kjpaw_psl.1.0.0.UPF
>
> ATOMIC_POSITIONS {angstrom}
> Al -0.019304 -0.015013 0.010831
> Al 2.047581 2.049752 -0.008928
> Al 2.032422 0.005138 2.058013
> Al 0.015111 2.044265 2.052135
> Al 4.111285 -0.018579 -0.015015
> Al 4.105976 2.051823 2.067262
> Al 6.150195 2.054854 -0.01671
> Al 6.144809 -0.01739 2.048374
> Al 8.211846 -0.00045 -0.013606
> Al 8.182433 2.057236 2.045089
> Al 10.254769 2.045467 0.008821
> Al 10.264205 0.008206 2.04268
> Al 0.003975 4.107996 0.019502
> Al 2.057302 4.107879 2.056998
> Al 4.090734 4.096209 0.011224
> Al 6.143916 4.086272 2.050924
> Al 8.214004 4.098716 0.002017
> Al 10.240494 4.083483 2.067897
> Al 2.044139 6.139249 0.01919
> Al -0.016631 6.153403 2.06558
> Al -0.009098 8.213784 0.002514
> Al 2.058727 8.208501 2.063485
> Al 4.113743 6.163618 2.035244
> Al 4.112652 8.203328 0.010111
> Al 6.148284 6.138893 -0.006874
> Al 8.183405 6.148578 2.047148
> Al 6.139283 8.191426 2.045938
> Al 8.195856 8.211126 -0.007079
> Al 10.242441 6.166466 0.001196
> Al 10.241260 8.186708 2.038669
> Al 2.047793 10.264784 -0.015139
> Al -0.014692 10.230724 2.058361
> Al 4.099587 10.251909 2.064151
> Al 6.157400 10.266942 0.015717
> Al 8.201743 10.259686 2.034231
> Al 10.245984 10.249926 0.000239
> Al 0.000365 -0.001507 4.118185
> Al 2.058243 2.050563 4.115804
> Al 4.084042 -0.009743 4.083123
> Al 6.145942 2.031133 4.109144
> Al 8.186237 0.005226 4.097205
> Al 10.244970 2.048536 4.088434
> Al 0.016895 4.095188 4.08823
> Al 4.085362 4.104124 4.105891
> Al 8.215571 4.095251 4.087839
> Al 2.051493 6.139435 4.100993
> Al -0.006437 8.196794 4.112795
> Al 4.102804 8.210243 4.110842
> Al 6.160259 6.139267 4.100548
> Al 8.212031 8.190799 4.102793
> Al 10.263298 6.133536 4.088984
> Al 2.064991 10.254136 4.090935
> Al 6.147717 10.265163 4.106304
> Al 10.249628 10.233958 4.098251
> Al 2.053700 0.011150 6.138892
> Al -0.011474 2.056464 6.137808
> Al 0.010174 0.006157 8.210316
> Al 2.031393 2.062772 8.202339
> Al 4.092383 2.062795 6.157018
> Al 4.088042 0.013897 8.214884
> Al 6.165218 -0.011020 6.139677
> Al 8.215867 2.050622 6.138463
> Al 6.163465 2.050171 8.188127
> Al 8.213150 -0.003669 8.200221
> Al 10.252315 0.011271 6.154731
> Al 10.260395 2.043591 8.190801
> Al 2.047774 4.115534 6.137655
> Al 0.009163 4.106920 8.194756
> Al 4.108816 4.103321 8.190888
> Al 6.145034 4.087622 6.134046
> Al 8.209292 4.108999 8.198555
> Al 10.233309 4.093596 6.142322
> Al -0.011954 6.141899 6.156176
> Al l2.055716 8.213606 6.14222
> Al 2.046080 6.155272 8.208053
> Al 0.002817 8.186657 8.213507
> Al 4.113888 6.145853 6.138238
> Al 4.106321 8.207867 8.207658
> Al 8.185665 6.158977 6.149768
> Al 6.146868 8.210509 6.158372
> Al 6.138556 6.133130 8.197322
> Al 8.201086 8.201786 8.195151
> Al 10.251928 8.212412 6.149211
> Al 10.241080 6.137291 8.183422
> Al 0.012389 10.247497 6.151637
> Al 2.036498 10.266517 8.192477
> Al 4.106546 10.266497 6.168154
> Al 8.207563 10.262149 6.159353
> Al 6.154013 10.232229 8.205042
> Al 10.256583 10.235411 8.188962
> Al 2.047744 -0.017449 10.259278
> Al -0.001310 2.054730 10.258126
> Al 4.097110 2.041779 10.251955
> Al 6.147276 0.016564 10.240937
> Al 8.203394 2.030167 10.233038
> Al 10.267482 -0.014202 10.256217
> Al 2.038256 4.110937 10.259109
> Al 6.165746 4.115027 10.247362
> Al 10.23776 4.116339 10.241996
> Al 0.011194 6.133624 10.236025
> Al 2.039293 8.183888 10.241094
> Al 4.090601 6.155624 10.243470
> Al 8.210872 6.135178 10.247665
> Al 6.139053 8.191881 10.258778
> Al 10.248561 8.211812 10.262946
> Al 0.004060 10.255766 10.262267
> Al 4.085020 10.258214 10.252377
> Al 8.201189 10.257353 10.244641
>
> ------------------------------------------------------------------------------------------------------------------------
> [eval_infix.c] A parsing error occurred
> helper string:
> l2.055716
> error code:
> Error: invalid token: l
>
>
> Program PWSCF v.6.6 starts on 29Dec2020 at 13: 1:45
>
> This program is part of the open-source Quantum ESPRESSO suite
> for quantum simulation of materials; please cite
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
> URL http://www.quantum-espresso.org",
> in publications or presentations arising from this work. More details
> at
> http://www.quantum-espresso.org/quote
>
> Serial version
> Fft bands division: nmany = 1
> Waiting for input...
> Reading input from standard input
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine card_atomic_positions (1):
> Error while parsing atomic position card.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> -------------------------------------------------------------------------------------------------------------
>
> *Thanks and Regards,*
> *Bhumika Longakshi *
> *M.Tech. Student*
> *Department of Material Science and Engineering*
> *Indian Institute of Technology, Gandhinagar*
>
> *Palaj, Gandhinagar - 382355*
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
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