BEGIN
BEGIN_PATH_INPUT
&PATH
	restart_mode="from_scratch"
	string_method="neb",
	nstep_path = 800,
	ds  = 1.D0,
	opt_scheme = "broyden",
	num_of_images = 7,
	Cl_scheme  = "auto",
	path_thr   = 0.1D0,
/  
END_PATH_INPUT

BEGIN_ENGINE_INPUT
&CONTROL
    pseudo_dir    = "/scratch/srutika/pseudopot"
/

&SYSTEM
    a                         =  1.13567e+01
    angle1(1)                 =  0.00000e+00
    angle2(1)                 =  0.00000e+00
    b                         =  1.00071e+01
    c                         =  2.44396e+01
    degauss                   =  1.00000e-02
    ecutrho                   =  3.60000e+02
    ecutwfc                   =  4.00000e+01
    ibrav                     = 8
    nat                       = 69
    nspin                     = 2
    ntyp                      = 4
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  0.00000e+00
    starting_magnetization(2) =  0.00000e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep =  9000
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

&IONS
/


ATOMIC_SPECIES
Mo     95.94000  Mo.pbe-spn-rrkjus_psl.1.0.0.UPF
N      14.00674  N.pbe-n-rrkjus_psl.1.0.0.UPF
C      12.01070  C.pbe-n-rrkjus_psl.1.0.0.UPF
H       1.00794  H.pbe-rrkjus_psl.1.0.0.UPF

BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
Mo	5.710906729	2.638919066	14.007565318
Mo	11.389264681	2.638885274	14.007560722
Mo	2.871731439	7.368258813	14.007570623
Mo	8.550092651	7.368243810	14.007568699
N	4.291797278	0.961022761	14.173720074
N	9.970136603	0.961031391	14.173706363
N	1.452616565	9.046128257	14.173704461
N	7.130972528	9.046121262	14.173727319
N	1.433446041	4.040812587	14.168271931
N	7.111785896	4.040830542	14.168294594
N	4.272618743	5.966329809	14.168284492
N	9.950969043	5.966327478	14.168280294
Mo	2.882366172	2.380273525	14.080184695
Mo	8.560724367	2.380300459	14.080159279
Mo	5.721550443	7.626856456	14.080175741
Mo	11.399892773	7.626869065	14.080174926
Mo	2.837545905	0.040086530	12.875503277
Mo	8.515927373	0.040086587	12.875509237
N	1.335229890	1.602083817	12.876036802
N	7.013569795	1.602082758	12.876055006
N	4.155611659	3.400339393	12.871275793
N	9.833978478	3.400341097	12.871283511
Mo	2.767512123	5.007373943	12.856807767
Mo	5.606696122	4.999779748	12.856802968
Mo	8.445885491	5.007375564	12.856800353
Mo	11.285047435	4.999774926	12.856803563
N	1.316452238	6.606813503	12.871289042
N	6.994798774	6.606805166	12.871280838
N	4.174405202	8.405071823	12.876039766
N	9.852746768	8.405066031	12.876064202
Mo	5.676748207	9.967061027	12.875526085
Mo	11.355074955	9.967074040	12.875494988
Mo	2.800008000	2.440385000	11.550771000	0	0	0
Mo	8.478358000	2.440385000	11.550771000	0	0	0
Mo	5.639191000	7.566766000	11.550778000	0	0	0
Mo	11.317541000	7.566766000	11.550778000	0	0	0
N	1.405594000	4.169828000	11.444732000	0	0	0
N	7.083944000	4.169828000	11.444732000	0	0	0
N	4.244768000	5.837323000	11.444728000	0	0	0
N	9.923118000	5.837323000	11.444728000	0	0	0
N	4.244769000	0.833744000	11.444105000	0	0	0
N	9.923119000	0.833744000	11.444105000	0	0	0
N	1.405594000	9.173403000	11.444100000	0	0	0
N	7.083944000	9.173403000	11.444100000	0	0	0
Mo	5.639192000	2.563190000	11.338063000	0	0	0
Mo	11.317542000	2.563190000	11.338063000	0	0	0
Mo	2.800005000	7.443960000	11.338066000	0	0	0
Mo	8.478355000	7.443960000	11.338066000	0	0	0
Mo	2.749354000	0.000005000	10.000000000	0	0	0
Mo	8.427704000	0.000005000	10.000000000	0	0	0
N	1.405595000	1.667494000	10.000008000	0	0	0
N	7.083945000	1.667494000	10.000008000	0	0	0
N	4.093549000	3.335714000	10.000013000	0	0	0
N	9.771899000	3.335714000	10.000013000	0	0	0
Mo	5.639190000	4.880760000	10.000012000	0	0	0
Mo	11.317540000	4.880760000	10.000012000	0	0	0
Mo	2.800006000	5.126377000	10.000011000	0	0	0
Mo	8.478356000	5.126377000	10.000011000	0	0	0
N	1.254386000	6.671434000	10.000006000	0	0	0
N	6.932736000	6.671434000	10.000006000	0	0	0
N	4.244769000	8.339653000	10.000014000	0	0	0
N	9.923119000	8.339653000	10.000014000	0	0	0
Mo	5.588544000	10.007149000	10.000010000	0	0	0
Mo	11.266894000	10.007149000	10.000010000	0	0	0
C	5.499375542	7.145863608	19.063592891
H	4.734514710	6.591239745	19.617140715
H	5.048978270	8.039461418	18.618400874
H	6.300712184	7.441236318	19.749047547
H	5.911189294	6.512598910	18.270317972

LAST_IMAGE
ATOMIC_POSITIONS (angstrom)
Mo	5.724279097	2.641352865	14.008862571
Mo	11.403006601	2.645404974	14.006446713
Mo	2.818357398	7.452586446	13.980905509
Mo	8.551776212	7.368408920	14.005346541
N	4.294495175	0.961183487	14.173675637
N	9.975645156	0.966985029	14.163678389
N	1.460716676	9.027613840	14.207958485
N	7.157015103	9.082763377	14.182611823
N	1.438762291	4.039321685	14.168200880
N	7.090109463	4.053795998	14.165651017
N	4.270781765	5.890408223	14.234628125
N	9.947903052	5.959530041	14.182061071
Mo	2.900844733	2.387689751	14.089606549
Mo	8.583084327	2.375776914	14.086088042
Mo	5.761149146	7.742308781	14.269229359
Mo	11.368435137	7.618925790	14.073624967
Mo	2.830255912	0.025424750	12.907149045
Mo	8.505786076	0.049416678	12.860692261
N	1.347390241	1.582380798	12.871620521
N	7.018697727	1.603094584	12.870791233
N	4.166116599	3.407822637	12.877940237
N	9.832808869	3.414296735	12.869163279
Mo	2.770891034	5.013534496	12.852980059
Mo	5.649363982	4.972365198	12.745744901
Mo	8.463542313	5.025911718	12.899964965
Mo	11.302076423	4.997798376	12.835968617
N	1.319050862	6.607098113	12.879522208
N	6.927277581	6.661530835	12.922618280
N	4.257766852	8.353214322	12.923521209
N	9.844241699	8.401453326	12.877633254
Mo	5.662503819	9.972865759	12.857976484
Mo	11.337871031	9.974716354	12.844587618
Mo	2.800008000	2.440385000	11.550771000	0	0	0
Mo	8.478358000	2.440385000	11.550771000	0	0	0
Mo	5.639191000	7.566766000	11.550778000	0	0	0
Mo	11.317541000	7.566766000	11.550778000	0	0	0
N	1.405594000	4.169828000	11.444732000	0	0	0
N	7.083944000	4.169828000	11.444732000	0	0	0
N	4.244768000	5.837323000	11.444728000	0	0	0
N	9.923118000	5.837323000	11.444728000	0	0	0
N	4.244769000	0.833744000	11.444105000	0	0	0
N	9.923119000	0.833744000	11.444105000	0	0	0
N	1.405594000	9.173403000	11.444100000	0	0	0
N	7.083944000	9.173403000	11.444100000	0	0	0
Mo	5.639192000	2.563190000	11.338063000	0	0	0
Mo	11.317542000	2.563190000	11.338063000	0	0	0
Mo	2.800005000	7.443960000	11.338066000	0	0	0
Mo	8.478355000	7.443960000	11.338066000	0	0	0
Mo	2.749354000	0.000005000	10.000000000	0	0	0
Mo	8.427704000	0.000005000	10.000000000	0	0	0
N	1.405595000	1.667494000	10.000008000	0	0	0
N	7.083945000	1.667494000	10.000008000	0	0	0
N	4.093549000	3.335714000	10.000013000	0	0	0
N	9.771899000	3.335714000	10.000013000	0	0	0
Mo	5.639190000	4.880760000	10.000012000	0	0	0
Mo	11.317540000	4.880760000	10.000012000	0	0	0
Mo	2.800006000	5.126377000	10.000011000	0	0	0
Mo	8.478356000	5.126377000	10.000011000	0	0	0
N	1.254386000	6.671434000	10.000006000	0	0	0
N	6.932736000	6.671434000	10.000006000	0	0	0
N	4.244769000	8.339653000	10.000014000	0	0	0
N	9.923119000	8.339653000	10.000014000	0	0	0
Mo	5.588544000	10.007149000	10.000010000	0	0	0
Mo	11.266894000	10.007149000	10.000010000	0	0	0
C	5.693389147	7.389619149	16.435221873
H	4.347796523	5.400152660	15.136076411
H	4.902209238	8.045293629	16.841751464
H	6.637308426	7.673276327	16.923635217
H	5.456048669	6.353249692	16.713092107

END_POSITIONS

K_POINTS {gamma}

END_ENGINE_INPUT
END
