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<p>Hello everyone,</p>
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<p>I am investigating the ionic diffusion in halide perovskites by performing neb.x calculations. In some cases, I get the error "</p>
<div>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? <br>
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<div>Thank you!</div>
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<div><font size="2"><span style="font-family:Arial,Helvetica,sans-serif">Marko Mladenovic, PhD</span></font><br>
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<font size="2"><span style="font-family:Arial,Helvetica,sans-serif">Postdoctoral researcher</span><br>
<span style="font-family:Arial,Helvetica,sans-serif"></span><span style="font-size:10pt"><span style="font-family:Arial,Helvetica,sans-serif">École</span><span style="font-family:Arial,Helvetica,sans-serif"> polytechnique fédérale de Lausanne</span><br>
<span style="font-family:Arial,Helvetica,sans-serif">SB - ISIC - LCBC</span></span></font><br>
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<font size="2"><span style="font-size:10pt; font-family:Arial,Helvetica,sans-serif">web:<span style="font-size:10pt"> </span></span></font><span style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt"></span><a href="https://people.epfl.ch/marko.mladenovic" class="OWAAutoLink" style="font-size:12pt" id="LPNoLP"><span style="font-family:Arial,Helvetica,sans-serif; font-size:10pt">https://people.epfl.ch/marko.mladenovic</span></a></div>
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<div>BEGIN<br>
BEGIN_PATH_INPUT<br>
&PATH<br>
restart_mode = 'from_scratch'<br>
string_method = 'neb',<br>
nstep_path = 500,<br>
ds = 2.D0,<br>
opt_scheme = "broyden",<br>
num_of_images = 3,<br>
! k_max = 0.3D0,<br>
! k_min = 0.2D0,<br>
CI_scheme = "auto",<br>
path_thr = 0.1D0,<br>
first_last_opt=.true.<br>
/<br>
END_PATH_INPUT<br>
BEGIN_ENGINE_INPUT<br>
&CONTROL<br>
! prefix = "pwscf"<br>
! outdir = "/tmp",<br>
pseudo_dir = "/scratch/mladenov/PPQE/",<br>
/<br>
&SYSTEM<br>
ibrav = 0,<br>
! celldm(1) = 1.D0,<br>
nat = 95,<br>
ntyp = 5,<br>
ecutwfc = 40.0D0,<br>
ecutrho = 280.0D0,<br>
occupations = "smearing",<br>
degauss = 0.05D0,<br>
tot_charge=1<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.D-8,<br>
mixing_beta = 0.3D0,<br>
/<br>
&IONS<br>
pot_extrapolation = "second_order",<br>
wfc_extrapolation = "second_order",<br>
/<br>
ATOMIC_SPECIES<br>
Pb 207.2 Pb.pbesol-dn-rrkjus_psl.0.2.2.UPF<br>
Br 126.90447 Br.pbesol-n-rrkjus_psl.0.2.UPF<br>
C 12.0107 C.pbesol-n-rrkjus_psl.0.1.UPF<br>
N 14.0067 N.pbesol-n-rrkjus_psl.0.1.UPF<br>
H 1.00794 H.pbesol-rrkjus_psl.0.1.UPF<br>
BEGIN_POSITIONS<br>
FIRST_IMAGE<br>
ATOMIC_POSITIONS {angstrom}<br>
Pb 2.95893 2.95983 3.09277<br>
Br 3.28187 -0.07743 2.78260<br>
Br 0.02242 2.80350 3.14248<br>
N -0.30045 0.80458 0.16245<br>
H -0.64683 1.37235 -0.64167<br>
H 0.46452 1.36374 0.59580<br>
H -1.07168 0.70009 0.86517<br>
C 0.19677 -0.51160 -0.29605<br>
H 0.56789 -1.07782 0.56904<br>
H 1.01268 -0.35602 -1.01613<br>
H -0.62500 -1.05666 -0.78008<br>
Pb 3.17620 3.14976 8.97932<br>
Br 2.86384 2.81160 6.02077<br>
Br 3.49913 0.11250 8.66915<br>
Br 0.23969 2.99344 9.02903<br>
N -0.08318 0.99452 6.04900<br>
H -0.42956 1.56229 5.24487<br>
H 0.68179 1.55368 6.48234<br>
H -0.85442 0.89003 6.75172<br>
C 0.41403 -0.32166 5.59050<br>
H 0.78515 -0.88788 6.45559<br>
H 1.22995 -0.16608 4.87042<br>
H -0.40773 -0.86672 5.10647<br>
Pb 2.76768 8.92015 3.28271<br>
Br 2.45532 8.58198 0.32415<br>
Br 3.09061 5.88289 2.97254<br>
Br -0.16884 8.76382 3.33242<br>
N -0.49170 6.76490 0.35239<br>
H -0.83808 7.33268 -0.45174<br>
H 0.27327 7.32407 0.78573<br>
H -1.26294 6.66041 1.05511<br>
C 0.00551 5.44873 -0.10612<br>
H 0.37663 4.88250 0.75897<br>
H 0.82143 5.60430 -0.82619<br>
H -0.81625 4.90366 -0.59014<br>
Pb 2.98494 9.11009 9.16926<br>
Br 2.67259 8.77192 6.21070<br>
Br 3.30788 6.07283 8.85909<br>
Br 0.04843 8.95376 9.21897<br>
N -0.27443 6.95484 6.23894<br>
H -0.62081 7.52261 5.43481<br>
H 0.49053 7.51400 6.67228<br>
H -1.04567 6.85035 6.94166<br>
C 0.22278 5.63867 5.78043<br>
H 0.59390 5.07244 6.64552<br>
H 1.03870 5.79424 5.06035<br>
H -0.59898 5.09360 5.29641<br>
Pb 8.86536 2.76857 3.31004<br>
Br 8.55300 2.43041 0.35148<br>
Br 9.18829 -0.26869 2.99987<br>
Br 5.92884 2.61224 3.35975<br>
N 5.60598 0.61332 0.37972<br>
H 5.25960 1.18110 -0.42441<br>
H 6.37094 1.17249 0.81306<br>
H 4.83474 0.50883 1.08244<br>
C 6.10319 -0.70285 -0.07879<br>
H 6.47431 -1.26908 0.78630<br>
H 6.91911 -0.54727 -0.79886<br>
H 5.28143 -1.24792 -0.56281<br>
Pb 9.08262 2.95851 9.19659<br>
Br 8.77027 2.62034 6.23803<br>
Br 9.40556 -0.07875 8.88642<br>
Br 6.14611 2.80218 9.24630<br>
N 5.82325 0.80326 6.26627<br>
H 5.47687 1.37103 5.46214<br>
H 6.58821 1.36243 6.69961<br>
H 5.05201 0.69877 6.96899<br>
C 6.32046 -0.51291 5.80776<br>
H 6.69158 -1.07914 6.67285<br>
H 7.13638 -0.35734 5.08768<br>
H 5.49870 -1.05798 5.32374<br>
Pb 8.67410 8.72890 3.49998<br>
Br 8.36175 8.39073 0.54142<br>
Br 8.99704 5.69164 3.18981<br>
Br 5.73759 8.57257 3.54969<br>
N 5.41472 6.57365 0.56966<br>
H 5.06835 7.14142 -0.23447<br>
H 6.17969 7.13281 1.00300<br>
H 4.64349 6.46916 1.27238<br>
C 5.91194 5.25747 0.11115<br>
H 6.28306 4.69125 0.97624<br>
H 6.72786 5.41305 -0.60893<br>
H 5.09017 4.71241 -0.37287<br>
Pb 8.89137 8.91883 9.38653<br>
Br 8.57901 8.58067 6.42797<br>
Br 9.21430 5.88157 9.07636<br>
Br 5.95486 8.76251 9.43623<br>
N 5.63199 6.76359 6.45621<br>
H 5.28561 7.33136 5.65208<br>
H 6.39696 7.32275 6.88955<br>
H 4.86075 6.65910 7.15893<br>
C 6.12921 5.44741 5.99770<br>
H 6.50032 4.88118 6.86279<br>
H 6.94512 5.60299 5.27762<br>
H 5.30744 4.90235 5.51367<br>
LAST_IMAGE<br>
ATOMIC_POSITIONS {angstrom}<br>
Pb 2.95893 2.95983 3.09277<br>
Br 2.64658 2.62166 0.13422<br>
Br 3.28187 -0.07743 2.78260<br>
Br 0.02242 2.80350 3.14248<br>
N -0.30045 0.80458 0.16245<br>
H -0.64683 1.37235 -0.64167<br>
H 0.46452 1.36374 0.59580<br>
H -1.07168 0.70009 0.86517<br>
C 0.19677 -0.51160 -0.29605<br>
H 0.56789 -1.07782 0.56904<br>
H 1.01268 -0.35602 -1.01613<br>
H -0.62500 -1.05666 -0.78008<br>
Pb 3.17620 3.14976 8.97932<br>
Br 2.86384 2.81160 6.02077<br>
Br 3.49913 0.11250 8.66915<br>
Br 0.23969 2.99344 9.02903<br>
N -0.08318 0.99452 6.04900<br>
H -0.42956 1.56229 5.24487<br>
H 0.68179 1.55368 6.48234<br>
H -0.85442 0.89003 6.75172<br>
C 0.41403 -0.32166 5.59050<br>
H 0.78515 -0.88788 6.45559<br>
H 1.22995 -0.16608 4.87042<br>
H -0.40773 -0.86672 5.10647<br>
Pb 2.76768 8.92015 3.28271<br>
Br 2.45532 8.58198 0.32415<br>
Br 3.09061 5.88289 2.97254<br>
Br -0.16884 8.76382 3.33242<br>
N -0.49170 6.76490 0.35239<br>
H -0.83808 7.33268 -0.45174<br>
H 0.27327 7.32407 0.78573<br>
H -1.26294 6.66041 1.05511<br>
C 0.00551 5.44873 -0.10612<br>
H 0.37663 4.88250 0.75897<br>
H 0.82143 5.60430 -0.82619<br>
H -0.81625 4.90366 -0.59014<br>
Pb 2.98494 9.11009 9.16926<br>
Br 2.67259 8.77192 6.21070<br>
Br 3.30788 6.07283 8.85909<br>
Br 0.04843 8.95376 9.21897<br>
N -0.27443 6.95484 6.23894<br>
H -0.62081 7.52261 5.43481<br>
H 0.49053 7.51400 6.67228<br>
H -1.04567 6.85035 6.94166<br>
C 0.22278 5.63867 5.78043<br>
H 0.59390 5.07244 6.64552<br>
H 1.03870 5.79424 5.06035<br>
H -0.59898 5.09360 5.29641<br>
Pb 8.86536 2.76857 3.31004<br>
Br 9.18829 -0.26869 2.99987<br>
Br 5.92884 2.61224 3.35975<br>
N 5.60598 0.61332 0.37972<br>
H 5.25960 1.18110 -0.42441<br>
H 6.37094 1.17249 0.81306<br>
H 4.83474 0.50883 1.08244<br>
C 6.10319 -0.70285 -0.07879<br>
H 6.47431 -1.26908 0.78630<br>
H 6.91911 -0.54727 -0.79886<br>
H 5.28143 -1.24792 -0.56281<br>
Pb 9.08262 2.95851 9.19659<br>
Br 8.77027 2.62034 6.23803<br>
Br 9.40556 -0.07875 8.88642<br>
Br 6.14611 2.80218 9.24630<br>
N 5.82325 0.80326 6.26627<br>
H 5.47687 1.37103 5.46214<br>
H 6.58821 1.36243 6.69961<br>
H 5.05201 0.69877 6.96899<br>
C 6.32046 -0.51291 5.80776<br>
H 6.69158 -1.07914 6.67285<br>
H 7.13638 -0.35734 5.08768<br>
H 5.49870 -1.05798 5.32374<br>
Pb 8.67410 8.72890 3.49998<br>
Br 8.36175 8.39073 0.54142<br>
Br 8.99704 5.69164 3.18981<br>
Br 5.73759 8.57257 3.54969<br>
N 5.41472 6.57365 0.56966<br>
H 5.06835 7.14142 -0.23447<br>
H 6.17969 7.13281 1.00300<br>
H 4.64349 6.46916 1.27238<br>
C 5.91194 5.25747 0.11115<br>
H 6.28306 4.69125 0.97624<br>
H 6.72786 5.41305 -0.60893<br>
H 5.09017 4.71241 -0.37287<br>
Pb 8.89137 8.91883 9.38653<br>
Br 8.57901 8.58067 6.42797<br>
Br 9.21430 5.88157 9.07636<br>
Br 5.95486 8.76251 9.43623<br>
N 5.63199 6.76359 6.45621<br>
H 5.28561 7.33136 5.65208<br>
H 6.39696 7.32275 6.88955<br>
H 4.86075 6.65910 7.15893<br>
C 6.12921 5.44741 5.99770<br>
H 6.50032 4.88118 6.86279<br>
H 6.94512 5.60299 5.27762<br>
H 5.30744 4.90235 5.51367<br>
END_POSITIONS<br>
K_POINTS { automatic }<br>
2 2 2 0 0 0<br>
CELL_PARAMETERS (angstrom)<br>
11.81285 -0.38251 0.43454<br>
-0.38251 11.92065 0.37988<br>
0.43454 0.37988 11.77310<br>
END_ENGINE_INPUT<br>
END<br>
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