1&GLOBAL 2 PROJECT UO2-4x4x4-core-forces 3 PRINT_LEVEL low 4 RUN_TYPE geo_opt 5 WALLTIME 300 6 &TIMINGS 7 SORT_BY_SELF_TIME yes 8 THRESHOLD 0.0 9 &END TIMINGS 10&END GLOBAL 11&MOTION 12 &GEO_OPT 13 OPTIMIZER CG 14 MAX_ITER 4 15 MAX_DR 0.001 16 RMS_DR 0.0003 17 MAX_FORCE 0.001 18 RMS_FORCE 0.0003 19 &CG 20 &LINE_SEARCH 21 TYPE 2PNT 22 &2PNT 23 &END 2PNT 24 &END LINE_SEARCH 25 &END CG 26 &END GEO_OPT 27 &PRINT 28 &RESTART 29 BACKUP_COPIES 0 30 &END RESTART 31 &RESTART_HISTORY OFF 32 &END RESTART_HISTORY 33 &STRUCTURE_DATA 34 POSITION 1 35 POSITION 2 36 POSITION 3 37 POSITION 4 38 POSITION 5 39 POSITION 6 40 &END STRUCTURE_DATA 41 &END PRINT 42&END MOTION 43&FORCE_EVAL 44 METHOD Fist 45 STRESS_TENSOR analytical 46 &MM 47 &FORCEFIELD 48 &SHELL O 49 CORE_CHARGE +1.186267 50 SHELL_CHARGE -3.186267 51 MASS_FRACTION 0.1 52 SPRING [eV*angstrom^-2] 70.824 53 MAX_DISTANCE [angstrom] 0.5 54 &END SHELL 55 &SHELL U 56 CORE_CHARGE -2.84 57 SHELL_CHARGE +6.84 58 MASS_FRACTION 0.01 59 SPRING [eV*angstrom^-2] 171.556 60 MAX_DISTANCE [angstrom] 0.5 61 &END SHELL 62 &NONBONDED 63 &BUCK4RANGES 64 ATOMS O O 65 A [eV] 20908.03 66 B [angstrom^-1] 1/0.129629 67 C [eV*angstrom^6] 229.04 68 R1 [angstrom] 1.17 69 R2 [angstrom] 1.62 70 R3 [angstrom] 2.84 71 POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 72 POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 73 RCUT [angstrom] 10.4 74 &END BUCK4RANGES 75 &WILLIAMS 76 ATOMS O U 77 A [eV] 844.41 78 B [angstrom^-1] 1/0.425243 79 C [eV*angstrom^6] 0.0 80 RCUT [angstrom] 10.4 81 &END WILLIAMS 82 &WILLIAMS 83 ATOMS U U 84 A [eV] 0.0 85 B [angstrom^-1] 0.0 86 C [eV*angstrom^6] 0.0 87 RCUT [angstrom] 10.4 88 &END WILLIAMS 89 &END NONBONDED 90 &SPLINE 91 EMAX_SPLINE [hartree] 1.0E3 92 EPS_SPLINE [hartree] 1.0E-7 93 R0_NB [angstrom] 0.3 94 &END SPLINE 95 &END FORCEFIELD 96 &POISSON 97 &EWALD 98 EWALD_TYPE spme 99 ALPHA [angstrom^-1] 0.35 100 GMAX 32 32 32 101 &RS_GRID 102 DISTRIBUTION_TYPE replicated 103 &END RS_GRID 104 &END EWALD 105 &END POISSON 106 &END MM 107 &PRINT 108 &FORCES 109 NDIGITS 6 110 &END FORCES 111 &STRESS_TENSOR 112 NDIGITS 3 113 &END STRESS_TENSOR 114 &END PRINT 115 &SUBSYS 116 &CELL 117 A 21.87537964 -0.32813069 0.00000000 118 B -0.32813069 21.87537964 0.00000000 119 C 0.00000000 0.00000000 21.88030271 # V = 10468.0743, x = -0.03 120 &END CELL 121 &COORD 122 SCALED 123 U 0.000000 0.000000 0.000000 124 U 0.000000 0.125000 0.125000 125 U 0.125000 0.000000 0.125000 126 U 0.125000 0.125000 0.000000 127 O 0.062500 0.062500 0.062500 128 O 0.062500 0.062500 0.187500 129 O 0.062500 0.187500 0.062500 130 O 0.187500 0.062500 0.062500 131 O 0.062500 0.187500 0.187500 132 O 0.187500 0.062500 0.187500 133 O 0.187500 0.187500 0.062500 134 O 0.187500 0.187500 0.187500 135 U 0.000000 0.000000 0.250000 136 U 0.000000 0.125000 0.375000 137 U 0.125000 0.000000 0.375000 138 U 0.125000 0.125000 0.250000 139 O 0.062500 0.062500 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TOPOLOGY 903 &END SUBSYS 904&END FORCE_EVAL 905