&control calculation = 'scf' restart_mode= 'from_scratch' prefix='cor' tstress = .true. tprnfor = .true. outdir = '/home/sgi/proj/proj394/asa/trabalhos/moleculas/Co/cor.scf.SpinOrbita' pseudo_dir = '/home/sgi/proj/proj394/asa/trabalhos/pseudo' / &system occupations = 'smearing' smearing = 'marzari-vanderbilt' degauss = 0.03 lspinorb =.true. noncolin =.true. starting_magnetization(1) = 0.7 ibrav = 14 A = 7.4885 B = 13.275 C = 13.972 cosAB = -0.24209124 cosBC = -0.230389427 cosAC = -0.207228764 nat= 121 ntyp= 6 ecutwfc = 32 ecutrho = 256 / &electrons mixing_beta = 0.7 electron_maxstep = 1000 diagonalization = 'david' / &ions / ATOMIC_SPECIES Co 58.933200 Co.rel-pz-n-rrkjus.UPF C 12.011 C.pz-van_ak.UPF H 1 H.pz-van_ak.UPF O 15.9994 O.pz-van_ak.UPF F 18.9984032 F.pz-van_asa.UPF N 14.00674 N.pz-van_ak.UPF ATOMIC_POSITIONS {angstrom} Co 0.857901617 3.896296892 5.771713760 N -0.133901931 2.914913785 7.131467110 C 0.512323327 2.312632304 8.156469372 H 1.590783394 2.454319365 8.209323443 C -0.146689684 1.522631414 9.089433151 H 0.443582542 1.035453202 9.861419764 C -1.543778626 1.347502770 9.005941618 C -2.212053628 2.018851883 7.961903386 H -3.290564109 1.939463707 7.840398641 C -1.479395569 2.768607231 7.051510799 H -1.959123101 3.265217828 6.209766840 C -2.249363804 0.485460606 9.946525694 N -1.692517425 -0.568230087 10.617778193 O -0.511035292 -1.052731023 10.464343530 C -2.640639457 -1.082490382 11.686376871 C -2.233122622 -0.381285568 12.988119704 H -2.355218295 0.708031135 12.924052211 H -1.178474421 -0.608625882 13.197576199 H -2.842441011 -0.741281391 13.828167357 C -2.503103585 -2.591160979 11.833810767 H -2.671702947 -3.116991321 10.887167595 H -3.225077233 -2.955166580 12.578719178 H -1.493070049 -2.833502780 12.188937818 C -4.012042792 -0.602632730 11.115337956 C -4.648508841 -1.591572204 10.124481478 H -5.495176345 -1.093983078 9.638436767 H -5.041838777 -2.467077028 10.660695340 H -3.939190548 -1.926108182 9.354469544 C -5.019496612 -0.167916996 12.168089851 H -5.948415519 0.155992415 11.685641300 H -4.639309559 0.633591352 12.813086234 H -5.265861205 -1.030237515 12.801836808 O -4.396082024 1.490057143 9.890295523 N -3.566921754 0.587722882 10.280723584 N 1.848276626 4.874869788 4.408035026 C 3.190294518 5.043412068 4.498837987 H 3.670258428 4.564095649 5.350396325 C 3.920119899 5.790533163 3.584182159 H 4.995743160 5.887133881 3.719081697 C 3.251878372 6.431899382 2.520877909 C 1.858036743 6.236195093 2.428432874 H 1.266800603 6.704936703 1.645096197 C 1.202072777 5.451876260 3.368571189 H 0.126906512 5.288642580 3.309772648 C 3.955955034 7.287508793 1.572285588 N 5.277115264 7.195456167 1.247058634 O 6.112504916 6.305880530 1.651621190 C 5.716284502 8.382975076 0.404794955 C 6.732565653 7.951662770 -0.641342520 H 7.663488227 7.643047427 -0.153292247 H 6.973233741 8.813346405 -1.278304026 H 6.365479267 7.143473440 -1.285247867 C 6.342390022 9.385028679 1.387842649 H 7.190830963 8.899475884 1.880717475 H 5.631757769 9.722960566 2.153919788 H 6.729399266 10.257828607 0.843599528 C 4.344380120 8.851087929 -0.174170432 C 3.950142183 8.156206670 -1.483319048 H 2.895340757 8.380149744 -1.696001120 H 4.076828422 7.066970210 -1.428550505 H 4.560177334 8.525562458 -2.318965600 C 4.190394040 10.359314532 -0.311061113 H 3.181299381 10.588236437 -0.677465178 H 4.918033932 10.739339124 -1.041879309 H 4.339318098 10.879003748 0.642218706 N 3.393139286 8.326165612 0.885188639 O 2.201868172 8.796008087 1.021076875 O -0.236822841 3.106430230 4.392225133 C -0.166261094 1.897025761 3.951679190 C -1.252568283 1.492429460 3.010746446 C -1.282946116 0.234497764 2.380611091 H -0.488241497 -0.488897420 2.551840257 C -2.358030744 -0.128524125 1.567021433 H -2.377395577 -1.123651488 1.118328432 C -3.413831049 0.762278403 1.352969161 H -4.259414308 0.471262525 0.725961811 C -3.385440861 2.022890567 1.959428616 H -4.207290305 2.725198152 1.806208940 C -2.316084996 2.384909070 2.775870024 H -2.295449483 3.361917484 3.254881917 C 0.840837712 0.972143286 4.331748746 H 0.775539931 -0.053637209 3.978570662 C 1.912432217 1.289741614 5.161990659 C 2.897993128 0.164950967 5.524887844 F 4.198353495 0.524344513 5.281273419 F 2.815155205 -0.129945628 6.868634384 F 2.672021222 -1.005602390 4.844655992 O 2.206701159 2.402452148 5.725903081 O 1.952629799 4.684691046 7.153676356 C 1.885170907 5.896437920 7.588161803 C 2.968773042 6.307269931 8.528222639 C 4.037406987 5.420576199 8.762997384 H 4.019484202 4.441640711 8.288737739 C 5.104716569 5.788225873 9.579658874 H 5.931429211 5.091381473 9.732072620 C 5.125726168 7.049934810 10.183888050 H 5.969159046 7.345184777 10.811374359 C 4.064861332 7.935006419 9.970133623 H 4.079763383 8.931204157 10.417147401 C 2.991348430 7.566134248 9.157573086 H 2.188163200 8.282926923 8.994419753 C 0.883276521 6.823192055 7.199331543 H 0.946689446 7.849011492 7.554116247 C -0.191558588 6.505105598 6.372958195 C -1.170256724 7.635780181 6.010121668 O -0.490389889 5.391337467 5.814571875 F -1.087402273 7.926678183 4.664475736 F -2.473436844 7.282678536 6.254985860 F -0.939751690 8.804621482 6.686360338 N -0.305139549 -2.469276924 3.960957647 C -1.349910453 -2.961466177 4.120953040 C -2.645711810 -3.577132800 4.304470382 H -2.576927495 -4.380215797 5.051323950 H -2.978681383 -3.991146360 3.342873499 H -3.370987545 -2.834890806 4.661189302 N 5.092916052 -2.608102518 7.554796749 C 6.173513931 -2.193730280 7.412173477 C 7.520231110 -1.697077497 7.226701679 H 8.192076395 -2.163741956 7.959059572 H 7.543009224 -0.609759850 7.373679888 K_POINTS{automatic} 2 1 1 1 1 1