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0.1254E+01 0.6885E-04 0.6013E-03 -0.2008E-04 O -0.1632E+01 0.2570E+01 -0.6086E+01 -0.4088E-04 -0.1482E-03 -0.1115E-04 H -0.1596E+01 0.1963E+01 -0.6880E+01 -0.4891E-04 -0.1457E-03 -0.1906E-04 H -0.1837E+01 0.3501E+01 -0.6388E+01 -0.1601E-04 -0.1480E-03 -0.3191E-04 O 0.5259E+01 -0.3587E+01 0.3503E+01 -0.1737E-04 0.3064E-02 -0.1317E-03 H 0.4986E+01 -0.4508E+01 0.3779E+01 0.8273E-02 0.9052E-03 0.6054E-03 H 0.5043E+01 -0.2941E+01 0.4235E+01 -0.6284E-03 0.9617E-03 0.1507E-02 O 0.5217E+01 -0.3482E+01 -0.4031E+01 -0.5457E-04 -0.1529E-03 -0.1348E-04 H 0.5815E+01 -0.3846E+01 -0.3316E+01 -0.7919E-04 -0.2377E-03 -0.1041E-04 H 0.5515E+01 -0.3825E+01 -0.4922E+01 0.1591E-05 -0.9932E-04 -0.4614E-04 O 0.2231E+01 -0.7186E+00 -0.4931E+01 0.1027E-03 0.3102E-03 -0.1522E-04 H 0.3137E+01 -0.1142E+01 -0.4900E+01 0.2979E-03 0.8504E-03 0.5220E-03 H 0.1534E+01 -0.1409E+01 -0.4736E+01 0.4036E-03 0.5639E-04 -0.4294E-04 O -0.4087E+01 0.1275E+01 -0.4619E+01 -0.5122E-04 -0.1475E-03 -0.1550E-04 H -0.3161E+01 0.1536E+01 -0.4890E+01 -0.4062E-04 -0.1703E-03 -0.2075E-04 H -0.4453E+01 0.6146E+00 -0.5275E+01 -0.2841E-04 -0.1592E-03 -0.4017E-04 O -0.3513E+01 -0.3312E+00 -0.9526E-01 -0.1636E-04 -0.1308E-03 -0.6456E-05 H -0.4091E+01 -0.2716E+00 0.7186E+00 0.3317E-03 -0.2481E-03 0.2687E-03 H -0.3957E+01 -0.9115E+00 -0.7779E+00 -0.1879E-03 -0.1052E-03 0.8341E-04 O 0.5061E+00 -0.2646E+01 -0.1340E-01 -0.3537E-04 -0.1622E-03 -0.1374E-04 H 0.1269E+01 -0.2797E+01 -0.6418E+00 -0.4681E-04 -0.1398E-03 -0.2390E-04 H 0.7435E-01 -0.3521E+01 0.2028E+00 -0.5380E-04 -0.1445E-03 -0.1953E-04 O -0.4919E+01 0.8912E+00 0.5097E+01 -0.3928E-04 -0.1221E-03 -0.1522E-04 H -0.5797E+01 0.1332E+01 0.4909E+01 -0.1441E-04 -0.5890E-04 0.1945E-04 H -0.5078E+01 -0.2580E-01 0.5463E+01 -0.5254E-04 -0.1129E-03 -0.1897E-04 O -0.3365E+01 0.1508E+00 0.2287E+01 -0.5087E-04 -0.1485E-03 -0.1494E-04 H -0.3381E+01 0.1111E+01 0.2565E+01 -0.4482E-04 -0.1392E-03 -0.1476E-04 H -0.3105E+01 -0.4175E+00 0.3068E+01 -0.4419E-04 -0.1467E-03 -0.1741E-04 O 0.5636E+01 0.3248E+01 0.2647E+01 -0.4959E-04 -0.1573E-03 -0.1759E-04 H 0.6229E+01 0.2739E+01 0.2023E+01 -0.5178E-04 -0.1471E-03 0.2813E-05 H 0.4686E+01 0.2973E+01 0.2503E+01 -0.5756E-04 -0.1404E-03 -0.2055E-04 end set nwpw:cif_filename ccl4water NWPW QMMM mm_tags 6:197 lj_ion_parameters C 3.41000000d0 0.10000000d0 lj_ion_parameters Cl 3.45000000d0 0.16d0 lj_ion_parameters O^ 3.16555789d0 0.15539425d0 # new input format fragment spc size 3 index_start 6:195:3 #spc/e water shake units angstroms 1 2 3 cyclic 1.0 1.632993125 1.0 end END END #***** Setup conjugate gradient code **** nwpw SIMULATION_CELL boundary_conditions aperiodic SC 12.00 END cutoff 30.0 xc pbe96 lmbfgs #translation on end task pspw gradient #set geometry:actlist 6:197 nwpw car-parrinello Nose-Hoover 1410.0 300.0 1410.0 300.0 clear initial_ion_temperature none time_step 5.00 fake_mass 750.0 loop 10 1000 end end task pspw car-parrinello