1&GLOBAL 2 PROJECT UO2-4x4x4-core-shell-debug 3 PRINT_LEVEL low 4 RUN_TYPE debug 5 WALLTIME 300 6&END GLOBAL 7&DEBUG 8 DEBUG_FORCES no 9 DEBUG_STRESS_TENSOR yes 10 EPS_NO_ERROR_CHECK 1.0E-6 11 STOP_ON_MISMATCH off 12&END DEBUG 13&FORCE_EVAL 14 METHOD Fist 15 STRESS_TENSOR analytical 16 &MM 17 &FORCEFIELD 18 &SHELL O 19 CORE_CHARGE +1.186267 20 SHELL_CHARGE -3.186267 21 MASS_FRACTION 0.1 22 SPRING [eV*angstrom^-2] 70.824 23 MAX_DISTANCE [angstrom] 0.5 24 &END SHELL 25 &SHELL U 26 CORE_CHARGE -2.84 27 SHELL_CHARGE +6.84 28 MASS_FRACTION 0.01 29 SPRING [eV*angstrom^-2] 171.556 30 MAX_DISTANCE [angstrom] 0.5 31 &END SHELL 32 &NONBONDED 33 &BUCK4RANGES 34 ATOMS O O 35 A [eV] 20908.03 36 B [angstrom^-1] 1/0.129629 37 C [eV*angstrom^6] 229.04 38 R1 [angstrom] 1.17 39 R2 [angstrom] 1.62 40 R3 [angstrom] 2.84 41 POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 42 POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 43 RCUT [angstrom] 10.4 44 &END BUCK4RANGES 45 &WILLIAMS 46 ATOMS O U 47 A [eV] 844.41 48 B [angstrom^-1] 1/0.425243 49 C [eV*angstrom^6] 0.0 50 RCUT [angstrom] 10.4 51 &END WILLIAMS 52 &WILLIAMS 53 ATOMS U U 54 A [eV] 0.0 55 B [angstrom^-1] 0.0 56 C [eV*angstrom^6] 0.0 57 RCUT [angstrom] 10.4 58 &END WILLIAMS 59 &END NONBONDED 60 &SPLINE 61 EMAX_SPLINE [hartree] 1.0E3 62 EPS_SPLINE [hartree] 1.0E-7 63 R0_NB [angstrom] 0.3 64 &END SPLINE 65 &END FORCEFIELD 66 &POISSON 67 &EWALD 68 EWALD_TYPE spme 69 ALPHA [angstrom^-1] 0.35 70 GMAX 32 32 32 71 &RS_GRID 72 DISTRIBUTION_TYPE replicated 73 &END RS_GRID 74 &END EWALD 75 &END POISSON 76 &END MM 77 &PRINT 78 &STRESS_TENSOR 79 NDIGITS 6 80 &END STRESS_TENSOR 81 &END PRINT 82 &SUBSYS 83 &CELL 84 A 21.87531922 -0.10937660 0.00000000 85 B -0.10937660 21.87531922 0.00000000 86 C 0.00000000 0.00000000 21.87586612 # V = 10467.9876, x = -0.01 87 &END CELL 88 &COORD 89 SCALED 90 U 0.000000 0.000000 0.000000 91 U 0.000000 0.125000 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0.062500 0.187500 0.687500 123 O 0.187500 0.062500 0.687500 124 O 0.187500 0.187500 0.562500 125 O 0.187500 0.187500 0.687500 126 U 0.000000 0.000000 0.750000 127 U 0.000000 0.125000 0.875000 128 U 0.125000 0.000000 0.875000 129 U 0.125000 0.125000 0.750000 130 O 0.062500 0.062500 0.812500 131 O 0.062500 0.062500 0.937500 132 O 0.062500 0.187500 0.812500 133 O 0.187500 0.062500 0.812500 134 O 0.062500 0.187500 0.937500 135 O 0.187500 0.062500 0.937500 136 O 0.187500 0.187500 0.812500 137 O 0.187500 0.187500 0.937500 138 U 0.000000 0.250000 0.000000 139 U 0.000000 0.375000 0.125000 140 U 0.125000 0.250000 0.125000 141 U 0.125000 0.375000 0.000000 142 O 0.062500 0.312500 0.062500 143 O 0.062500 0.312500 0.187500 144 O 0.062500 0.437500 0.062500 145 O 0.187500 0.312500 0.062500 146 O 0.062500 0.437500 0.187500 147 O 0.187500 0.312500 0.187500 148 O 0.187500 0.437500 0.062500 149 O 0.187500 0.437500 0.187500 150 U 0.000000 0.250000 0.250000 151 U 0.000000 0.375000 0.375000 152 U 0.125000 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0.187500 0.812500 0.187500 244 O 0.187500 0.937500 0.062500 245 O 0.187500 0.937500 0.187500 246 U 0.000000 0.750000 0.250000 247 U 0.000000 0.875000 0.375000 248 U 0.125000 0.750000 0.375000 249 U 0.125000 0.875000 0.250000 250 O 0.062500 0.812500 0.312500 251 O 0.062500 0.812500 0.437500 252 O 0.062500 0.937500 0.312500 253 O 0.187500 0.812500 0.312500 254 O 0.062500 0.937500 0.437500 255 O 0.187500 0.812500 0.437500 256 O 0.187500 0.937500 0.312500 257 O 0.187500 0.937500 0.437500 258 U 0.000000 0.750000 0.500000 259 U 0.000000 0.875000 0.625000 260 U 0.125000 0.750000 0.625000 261 U 0.125000 0.875000 0.500000 262 O 0.062500 0.812500 0.562500 263 O 0.062500 0.812500 0.687500 264 O 0.062500 0.937500 0.562500 265 O 0.187500 0.812500 0.562500 266 O 0.062500 0.937500 0.687500 267 O 0.187500 0.812500 0.687500 268 O 0.187500 0.937500 0.562500 269 O 0.187500 0.937500 0.687500 270 U 0.000000 0.750000 0.750000 271 U 0.000000 0.875000 0.875000 272 U 0.125000 0.750000 0.875000 273 U 0.125000 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0.875000 0.750000 0.875000 849 U 0.875000 0.875000 0.750000 850 O 0.812500 0.812500 0.812500 851 O 0.812500 0.812500 0.937500 852 O 0.812500 0.937500 0.812500 853 O 0.937500 0.812500 0.812500 854 O 0.812500 0.937500 0.937500 855 O 0.937500 0.812500 0.937500 856 O 0.937500 0.937500 0.812500 857 O 0.937500 0.937500 0.937500 858 &END COORD 859 &KIND U 860 &END KIND 861 &KIND O 862 &END KIND 863 &PRINT 864 &CELL 865 &END CELL 866 &END PRINT 867 &TOPOLOGY 868 CONN_FILE_FORMAT OFF 869 &END TOPOLOGY 870 &END SUBSYS 871&END FORCE_EVAL 872