[QE-users] Error while parsing atomic position card
Bhumika Longakshi
longakshi_bhumika at iitgn.ac.in
Tue Dec 29 09:41:57 CET 2020
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*
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