Hello everyone,
I am investigating the ionic diffusion in halide perovskites by performing neb.x calculations. In some cases, I get the error " inconsistency of atomic species". Input file for one of the examples that gives this error is given below. I understand that the error suggest that there is something is wrong with the coordinates, however, I cannot see any problem with them. Has anyone else encountered this kind of issue? Thank you! Marko Mladenovic, PhD Postdoctoral researcher École polytechnique fédérale de Lausanne SB - ISIC - LCBC web: https://people.epfl.ch/marko.mladenovic BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'from_scratch' string_method = 'neb', nstep_path = 500, ds = 2.D0, opt_scheme = "broyden", num_of_images = 3, ! k_max = 0.3D0, ! k_min = 0.2D0, CI_scheme = "auto", path_thr = 0.1D0, first_last_opt=.true. / END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL ! prefix = "pwscf" ! outdir = "/tmp", pseudo_dir = "/scratch/mladenov/PPQE/", / &SYSTEM ibrav = 0, ! celldm(1) = 1.D0, nat = 95, ntyp = 5, ecutwfc = 40.0D0, ecutrho = 280.0D0, occupations = "smearing", degauss = 0.05D0, tot_charge=1 / &ELECTRONS conv_thr = 1.D-8, mixing_beta = 0.3D0, / &IONS pot_extrapolation = "second_order", wfc_extrapolation = "second_order", / ATOMIC_SPECIES Pb 207.2 Pb.pbesol-dn-rrkjus_psl.0.2.2.UPF Br 126.90447 Br.pbesol-n-rrkjus_psl.0.2.UPF C 12.0107 C.pbesol-n-rrkjus_psl.0.1.UPF N 14.0067 N.pbesol-n-rrkjus_psl.0.1.UPF H 1.00794 H.pbesol-rrkjus_psl.0.1.UPF BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS {angstrom} Pb 2.95893 2.95983 3.09277 Br 3.28187 -0.07743 2.78260 Br 0.02242 2.80350 3.14248 N -0.30045 0.80458 0.16245 H -0.64683 1.37235 -0.64167 H 0.46452 1.36374 0.59580 H -1.07168 0.70009 0.86517 C 0.19677 -0.51160 -0.29605 H 0.56789 -1.07782 0.56904 H 1.01268 -0.35602 -1.01613 H -0.62500 -1.05666 -0.78008 Pb 3.17620 3.14976 8.97932 Br 2.86384 2.81160 6.02077 Br 3.49913 0.11250 8.66915 Br 0.23969 2.99344 9.02903 N -0.08318 0.99452 6.04900 H -0.42956 1.56229 5.24487 H 0.68179 1.55368 6.48234 H -0.85442 0.89003 6.75172 C 0.41403 -0.32166 5.59050 H 0.78515 -0.88788 6.45559 H 1.22995 -0.16608 4.87042 H -0.40773 -0.86672 5.10647 Pb 2.76768 8.92015 3.28271 Br 2.45532 8.58198 0.32415 Br 3.09061 5.88289 2.97254 Br -0.16884 8.76382 3.33242 N -0.49170 6.76490 0.35239 H -0.83808 7.33268 -0.45174 H 0.27327 7.32407 0.78573 H -1.26294 6.66041 1.05511 C 0.00551 5.44873 -0.10612 H 0.37663 4.88250 0.75897 H 0.82143 5.60430 -0.82619 H -0.81625 4.90366 -0.59014 Pb 2.98494 9.11009 9.16926 Br 2.67259 8.77192 6.21070 Br 3.30788 6.07283 8.85909 Br 0.04843 8.95376 9.21897 N -0.27443 6.95484 6.23894 H -0.62081 7.52261 5.43481 H 0.49053 7.51400 6.67228 H -1.04567 6.85035 6.94166 C 0.22278 5.63867 5.78043 H 0.59390 5.07244 6.64552 H 1.03870 5.79424 5.06035 H -0.59898 5.09360 5.29641 Pb 8.86536 2.76857 3.31004 Br 8.55300 2.43041 0.35148 Br 9.18829 -0.26869 2.99987 Br 5.92884 2.61224 3.35975 N 5.60598 0.61332 0.37972 H 5.25960 1.18110 -0.42441 H 6.37094 1.17249 0.81306 H 4.83474 0.50883 1.08244 C 6.10319 -0.70285 -0.07879 H 6.47431 -1.26908 0.78630 H 6.91911 -0.54727 -0.79886 H 5.28143 -1.24792 -0.56281 Pb 9.08262 2.95851 9.19659 Br 8.77027 2.62034 6.23803 Br 9.40556 -0.07875 8.88642 Br 6.14611 2.80218 9.24630 N 5.82325 0.80326 6.26627 H 5.47687 1.37103 5.46214 H 6.58821 1.36243 6.69961 H 5.05201 0.69877 6.96899 C 6.32046 -0.51291 5.80776 H 6.69158 -1.07914 6.67285 H 7.13638 -0.35734 5.08768 H 5.49870 -1.05798 5.32374 Pb 8.67410 8.72890 3.49998 Br 8.36175 8.39073 0.54142 Br 8.99704 5.69164 3.18981 Br 5.73759 8.57257 3.54969 N 5.41472 6.57365 0.56966 H 5.06835 7.14142 -0.23447 H 6.17969 7.13281 1.00300 H 4.64349 6.46916 1.27238 C 5.91194 5.25747 0.11115 H 6.28306 4.69125 0.97624 H 6.72786 5.41305 -0.60893 H 5.09017 4.71241 -0.37287 Pb 8.89137 8.91883 9.38653 Br 8.57901 8.58067 6.42797 Br 9.21430 5.88157 9.07636 Br 5.95486 8.76251 9.43623 N 5.63199 6.76359 6.45621 H 5.28561 7.33136 5.65208 H 6.39696 7.32275 6.88955 H 4.86075 6.65910 7.15893 C 6.12921 5.44741 5.99770 H 6.50032 4.88118 6.86279 H 6.94512 5.60299 5.27762 H 5.30744 4.90235 5.51367 LAST_IMAGE ATOMIC_POSITIONS {angstrom} Pb 2.95893 2.95983 3.09277 Br 2.64658 2.62166 0.13422 Br 3.28187 -0.07743 2.78260 Br 0.02242 2.80350 3.14248 N -0.30045 0.80458 0.16245 H -0.64683 1.37235 -0.64167 H 0.46452 1.36374 0.59580 H -1.07168 0.70009 0.86517 C 0.19677 -0.51160 -0.29605 H 0.56789 -1.07782 0.56904 H 1.01268 -0.35602 -1.01613 H -0.62500 -1.05666 -0.78008 Pb 3.17620 3.14976 8.97932 Br 2.86384 2.81160 6.02077 Br 3.49913 0.11250 8.66915 Br 0.23969 2.99344 9.02903 N -0.08318 0.99452 6.04900 H -0.42956 1.56229 5.24487 H 0.68179 1.55368 6.48234 H -0.85442 0.89003 6.75172 C 0.41403 -0.32166 5.59050 H 0.78515 -0.88788 6.45559 H 1.22995 -0.16608 4.87042 H -0.40773 -0.86672 5.10647 Pb 2.76768 8.92015 3.28271 Br 2.45532 8.58198 0.32415 Br 3.09061 5.88289 2.97254 Br -0.16884 8.76382 3.33242 N -0.49170 6.76490 0.35239 H -0.83808 7.33268 -0.45174 H 0.27327 7.32407 0.78573 H -1.26294 6.66041 1.05511 C 0.00551 5.44873 -0.10612 H 0.37663 4.88250 0.75897 H 0.82143 5.60430 -0.82619 H -0.81625 4.90366 -0.59014 Pb 2.98494 9.11009 9.16926 Br 2.67259 8.77192 6.21070 Br 3.30788 6.07283 8.85909 Br 0.04843 8.95376 9.21897 N -0.27443 6.95484 6.23894 H -0.62081 7.52261 5.43481 H 0.49053 7.51400 6.67228 H -1.04567 6.85035 6.94166 C 0.22278 5.63867 5.78043 H 0.59390 5.07244 6.64552 H 1.03870 5.79424 5.06035 H -0.59898 5.09360 5.29641 Pb 8.86536 2.76857 3.31004 Br 9.18829 -0.26869 2.99987 Br 5.92884 2.61224 3.35975 N 5.60598 0.61332 0.37972 H 5.25960 1.18110 -0.42441 H 6.37094 1.17249 0.81306 H 4.83474 0.50883 1.08244 C 6.10319 -0.70285 -0.07879 H 6.47431 -1.26908 0.78630 H 6.91911 -0.54727 -0.79886 H 5.28143 -1.24792 -0.56281 Pb 9.08262 2.95851 9.19659 Br 8.77027 2.62034 6.23803 Br 9.40556 -0.07875 8.88642 Br 6.14611 2.80218 9.24630 N 5.82325 0.80326 6.26627 H 5.47687 1.37103 5.46214 H 6.58821 1.36243 6.69961 H 5.05201 0.69877 6.96899 C 6.32046 -0.51291 5.80776 H 6.69158 -1.07914 6.67285 H 7.13638 -0.35734 5.08768 H 5.49870 -1.05798 5.32374 Pb 8.67410 8.72890 3.49998 Br 8.36175 8.39073 0.54142 Br 8.99704 5.69164 3.18981 Br 5.73759 8.57257 3.54969 N 5.41472 6.57365 0.56966 H 5.06835 7.14142 -0.23447 H 6.17969 7.13281 1.00300 H 4.64349 6.46916 1.27238 C 5.91194 5.25747 0.11115 H 6.28306 4.69125 0.97624 H 6.72786 5.41305 -0.60893 H 5.09017 4.71241 -0.37287 Pb 8.89137 8.91883 9.38653 Br 8.57901 8.58067 6.42797 Br 9.21430 5.88157 9.07636 Br 5.95486 8.76251 9.43623 N 5.63199 6.76359 6.45621 H 5.28561 7.33136 5.65208 H 6.39696 7.32275 6.88955 H 4.86075 6.65910 7.15893 C 6.12921 5.44741 5.99770 H 6.50032 4.88118 6.86279 H 6.94512 5.60299 5.27762 H 5.30744 4.90235 5.51367 END_POSITIONS K_POINTS { automatic } 2 2 2 0 0 0 CELL_PARAMETERS (angstrom) 11.81285 -0.38251 0.43454 -0.38251 11.92065 0.37988 0.43454 0.37988 11.77310 END_ENGINE_INPUT END <https://people.epfl.ch/marko.mladenovic>
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