4.1d0 26.00 1.8d0 2.0d0 .true. 6 0d0 6 8 1 4.100199340884814 F 2 1.565647547483517 F 1 0.9332056681088162 T 3.000000000000000 2 -1.162558782567700 T 2.866666666666670 3 -0.3502026949249225 T 2.733333333333330 4 0.4287820835430028 T 2.600000000000000 5 4.907925057809273 T 2.400000000000000 6 -5.307049068415304 T 2.300000000000000 1 -0.1960674387419232 F 4.100000000000000 2 0.3687525935422963 F 3.800000000000000 3 -1.505333614924853 F 3.500000000000000 4 4.948907078156191 T 3.200000000000000 5 -4.894613262753399 T 2.900000000000000 6 3.468897724782442 T 2.600000000000000 7 -1.792218099820337 T 2.400000000000000 8 80.22069592246987 T 2.300000000000000 72218.36828658299d0 -180889.3061833579d0 180517.1510401687d0 -89648.63197630807d0 22141.23873630531d0 -2174.252677819831d0 a magnetic interatomic potential for alpha iron Minimiser function value 24.6262 Bcc equilibrium density 0.4821 Bcc equilibrium energy -4.3160 -4.3160 Bcc equilibrium pressure 0.0000 Bcc equilibrium bulk modulus 173.1000 173.1000 Bcc equilibrium rs modulus 121.9000 121.9000 Bcc equilibrium ts modulus 52.5000 52.5000 Bcc equilibrium Cauchy pressure 8.1000 8.1000 Bcc unrelaxed vacancy energy 2.0700 2.0666 NM Bcc equilibrium energy 0.4762 0.1930 NM Bcc equilibrium pressure -0.0143 NM Bcc equilibrium bulk modulus 276.0000 249.2351 NM Bcc equilibrium rs modulus 141.0000 172.1087 NM Bcc equilibrium ts modulus -110.0000 -21.0393 NM Bcc equilibrium Cauchy pressure 104.1667 45.5763 Fcc equilibrium energy 0.1361 0.1355 Fcc equilibrium pressure 0.0994 Fcc equilibrium bulk modulus 182.0000 197.8497 Fcc equilibrium rs modulus 23.0000 151.6097 Fcc equilibrium ts modulus -77.0000 56.2388 Fcc equilibrium Cauchy pressure 105.1667 4.3738 NM Fcc equilibrium energy 0.1565 0.2216 NM Fcc equilibrium pressure 0.0529 NM Fcc equilibrium bulk modulus 317.0000 305.4491 NM Fcc equilibrium rs modulus 287.0000 179.8996 NM Fcc equilibrium ts modulus 125.0000 49.3223 NM Fcc equilibrium Cauchy pressure -26.6667 46.3340 Bcc/Fcc transition energy difference -0.0822 Fcc transition rho_c-rho difference 0.1391 Bcc fm c100 energy 4.6400 4.5923 Bcc fm c111 energy 4.2400 4.2446 Bcc fm d110 energy 3.6400 3.6543 Bcc fm c100-c111 energy 0.4000 0.3477 Bcc fm c111-d110 energy 0.6000 0.5903 Bcc nm c100 energy 2.2894 2.0556 Bcc nm c111 energy 0.9124 1.6253 Bcc nm d110 energy 1.0142 1.2175 Bcc nm c100-c111 energy 1.3770 0.4304 Bcc nm c111-d110 energy -0.1018 0.4078 Bcc fm c100 ~moment 0.0934 Bcc fm c111 ~moment 0.1409 Bcc fm d110 ~moment 0.1138 Bcc fm c100 force objective 0.0000 Bcc fm c111 force objective 0.0000 Bcc fm d110 force objective 0.0000 Bcc fm c100 local ce0 objective 0.0232 Bcc fm c111 local ce0 objective 0.0721 Bcc fm d110 local ce0 objective 0.1188