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[交流]
【求助】scf和pro
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求助：我在看dv-xa，怎样从scf的输出文件.out看pro里的输入文件.in的NTRX 例如，.out: THE PROGRAM DISTINGUISHES 16 ATOM TYPES, AS FOLLOWS... ATOM-TYPE CHEMICAL NO. OF NUCLEAR UPPER 0 LOADING INDICES OF THE ATOMS IN THIS ATOM-TYPE INDEX SYMBOL ATOMS CHARGE LOWER 0 RUNNING INDICES WITHIN THE ATOM-TYPE --------- -------- ------ ------- ------------------------------------------------------ 1 PB 4 82 1 2 3 4 1 2 3 4 2 PB 4 82 5 6 7 8 1 2 3 4 3 PB 4 82 9 10 11 12 1 2 3 4 4 W 4 74 13 14 15 16 1 2 3 4 5 W 4 74 17 18 19 20 1 2 3 4 6 W 2 74 21 22 1 2 7 O 4 8 23 24 25 26 1 2 3 4 8 O 4 8 27 28 29 30 1 2 3 4 9 O 4 8 31 32 33 34 1 2 3 4 10 O 4 8 35 36 37 38 1 2 3 4 11 O 4 8 39 40 41 42 1 2 3 4 12 O 4 8 43 44 45 46 1 2 3 4 13 O 4 8 47 48 49 50 1 2 3 4 14 O 4 8 51 52 53 54 1 2 3 4 15 O 4 8 55 56 57 58 1 2 3 4 16 O 4 8 59 60 61 62 1 2 3 4 那&DOSPAR IPRC=3,NDOS=28,NTRX=3,3,3,9,3,3,3,9,10,10,INTD=0, GAL=0.006,DEL=0.003,NN=550,EMIN=-1.0,JDOS=0,JBOND=0, NPAIR=1,IPLST=1,1,&END 1,523,0 2,525,0 3,525/Pb5d 1,601,0 2,601,0 3,601/Pb6s 1,611,0 2,613,0 3,613/Pb6p 1,523,0 2,525,0 3,525 1,601,0 2,601,0 3,601 1,611,0 2,613,0 3,613/pb all 4,511,0 5,513,0 6,513/W5p 4,523,0 5,525,0 6,525/W5d 4,601,0 5,601,0 6,601/W6s 4,511,0 5,513,0 6,513 4,523,0 5,525,0 6,525 4,601,0 5,601,0 6,601/w all 7,101,0 8,101,0 9,201,0 10,201,0 11,211,0 12,213,0 13,301,0 14,301,0 15,311,0 16,313,0/ 7,101,0 8,101,0 9,201,0 10,201,0 11,211,0 12,213,0 13,301,0 14,301,0 15,311,0 16,313,0/O all 对吗？不对的话应该怎么改啊？谢谢啦  [ Last edited by lvzhu2007 on 2009-2-24 at 10:02 ] |
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2楼2009-02-26 10:34:02
