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k380991248

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虫号: 705106
注册: 2009-02-20

[交流] 【求助】scf和pro

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