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[求助]
FAC程序包计算磁子截面 已有1人参与
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在用FAC计算Ni,Co,Rh中高Z原子的磁子截面的时候，最后结果报错显示“too many free orbitals, enlarge norbmap2: 5000 >= 5000”，有同学知道是哪里有问题吗，如何修改。 发自小木虫Android客户端 |
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2楼2024-10-24 22:43:21
rlafite
至尊木虫 (正式写手)
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感谢参与，应助指数 +1
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# calculate the photoionization and # radiative recombination cross sections InitializeMPI(8) SetAtom('Ni') # specify the configurations for both recombining # and recombined ions. Closed('1s') Config('2s2 2p5 3s2 3p6 3d8 4s2', group = 'n1') # Config('2s1 2*1', group = 'n2') Config('2s2 2p6 3s2 3p6 3d8 4s2', group = 'rn2') ConfigEnergy(0) OptimizeRadial(['rn2']) ConfigEnergy(1) # configuration interaction between n=1 and n=2 # complexes are included for the recombining ion. Structure('Ni0p.lev.b', ['n1']) Structure('Ni0p.lev.b', ['rn2']) MemENTable('Ni0p.lev.b') PrintTable('Ni0p.lev.b', 'Ni0p.lev', 1) RRTable('Ni0p.rr.b', ['rn2'], ['n1']) PrintTable('Ni0p.rr.b', 'Ni0p.rr', 1) FinalizeMPI() |
3楼2024-10-25 00:43:30
rlafite
至尊木虫 (正式写手)
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【答案】应助回帖
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# calculate the photoionization and # radiative recombination cross sections InitializeMPI(8) SetAtom('Co') # specify the configurations for both recombining # and recombined ions. Closed('1s') Config('2s1 2p6 3s2 3p6 3d7 4s2', group = 'n1') # Config('2s1 2*1', group = 'n2') Config('2s2 2p6 3s2 3p6 3d7 4s2', group = 'rn2') ConfigEnergy(0) OptimizeRadial(['rn2']) ConfigEnergy(1) # configuration interaction between n=1 and n=2 # complexes are included for the recombining ion. Structure('Co0s.lev.b', ['n1']) Structure('Co0s.lev.b', ['rn2']) MemENTable('Co0s.lev.b') PrintTable('Co0s.lev.b', 'Co0s.lev', 1) RRTable('Co0s.rr.b', ['rn2'], ['n1']) PrintTable('Co0s.rr.b', 'Co0s.rr', 1) FinalizeMPI() |
4楼2024-10-25 00:44:34