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【求助】SCF&PRO离散变分法
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pro的in文件 3 2 PWO 28 MAR 2001 &LIFRO NFR=19,NLFR=101,201,211,213,301, 311,313,323,325,401,411,413,423,425,435,437,501,511,513,RCOR1=2.5,&END &LIFRO NFR=17,NLFR=101,201,211,213, 301,311,313,323,325,401,411,413,423,425,435,437,501,RCOR1=2.0,&END &LIFRO NFR=1,NLFR=101,RCOR1=0.5,&END &LIFRO NFR=0,NLFR=000,RCOR1=0,&END &INTEG EXALF=0.70,NBLKS=60,nblock=400,NXTAL=1,ISWFL=-1, iplot=0,&END &INTSET ALF=49*1., R0=49*2.1, IANG=49*0, RMC=49*1.0, HMC=49*7, NMC=49*60,&END &XTLPAR IOP=3,NXCEL=96,ksum=3*3, NSUM=3*1,RMXP=90.,XKMX=3.0,GGAU=0.3, SCAL=1.889644,JPTYP=16*17,16*18,64*19, AVEC=10.91886,0.000,0.000, 0.000,10.91886,0.000, 0.000,0.000,12.0417, TAU= 0.00000, 0.00000, 0.00000, 2.66968, 0.04914, 2.98634, -0.04914, 2.66968, -2.98634, 0.04914, -2.66968, -2.98634, -2.66968, -0.04914, 2.98634, 0.00000, -5.45943, 0.00000, -5.45943, 0.00000, 0.00000, -5.41028, 2.78975, -2.98634, -2.78975, -5.41028, 2.98634, 2.78974, -5.50858, 2.98634, -5.50858, -2.78974, -2.98634, -2.72971, 2.72972, -5.98472, 2.72971, -2.72972, -5.98472, 2.72972, 2.72971, -6.05698, -2.72972, -2.72971, -6.05698, -5.45943, -5.45943, 0.00000, -2.72972, -2.72971, 0.01204, 2.72972, 2.72971, 0.01204, 2.72971, -2.72972, -0.01204, -2.72971, 2.72972, -0.01204, 0.03821, -2.66966, 3.01043, -0.03821, 2.66966, 3.01043, -2.66966, -0.03821, -3.01043, 2.66966, 0.03821, -3.01043, 0.00000, 0.00000, -6.02085, -5.42121, 2.78977, 3.01043, -2.78977, -5.42121, -3.01043, -5.49765, -2.78977, 3.01043, 2.78977, -5.49765, -3.01043, 0.00000, -5.45943, -6.02085, -5.45943, 0.00000, -6.02085, -5.45943, -5.45943, -6.02085, -0.87897, -1.40307, 1.85442, 0.87897, 1.40307, 1.85442, -1.40307, 0.87897, -1.85442, 1.40307, -0.87897, -1.85442, -1.50134, -1.95994, -0.83088, 1.50134, 1.95994, -0.83088, 1.95994, -1.50134, 0.83088, -1.95994, 1.50134, 0.83088, 1.53407, -3.39022, -0.98742, -3.39022, -1.53407, 0.98742, 3.39022, 1.53407, 0.98742, -1.53407, 3.39022, -0.98742, 2.06921, 3.92536, 0.98742, 3.92536, -2.06921, -0.98742, -2.06921, -3.92536, 0.98742, -3.92536, 2.06921, -0.98742, -4.04541, -0.80251, -1.93871, -0.80251, 4.04541, 1.93871, 4.04541, 0.80251, -1.93871, 0.80251, -4.04541, 1.93871, -1.39215, 1.91626, 3.99784, -1.91626, -1.39215, -3.99784, 1.39215, -1.91626, 3.99784, 1.91626, 1.39215, -3.99784, -0.62238, 1.22292, -5.04547, 0.62238, -1.22292, -5.04547, -1.41402, -4.65692, -1.93871, -4.65692, 1.41402, 1.93871, 3.49949, -3.95809, 0.83088, -3.49949, 3.95809, 0.83088, -3.95809, -3.49949, -0.83088, 3.95809, 3.49949, -0.83088, -3.48862, 1.30485, -3.99784, 1.30485, 3.48862, 3.99784, 3.48862, -1.30485, -3.99784, -1.30485, -3.48862, 3.99784, 1.97080, -4.15458, -3.99784, -4.15458, -1.97080, 3.99784, 4.05635, -4.58046, -1.85442, -4.58046, -4.05635, 1.85442, -6.26194, -1.41401, 1.93871, 1.41401, -6.26194, -1.93871, -4.06727, 3.54317, 3.99784, -3.54317, -4.06727, -3.99784, -0.81346, -4.27473, -5.16589, -4.64598, -1.18469, -5.16589, -1.22292, -0.62238, -6.99623, 1.22292, 0.62238, -6.99623, -4.05636, -6.33840, -1.85442, -6.33840, 4.05636, 1.85442, -1.97081, -6.76428, -3.99784, -6.76428, 1.97081, 3.99784, -4.27473, 0.81346, -6.87581, -6.27288, 1.18470, -5.16589, 1.18469, -4.64598, -6.87581, 0.81345, -6.64413, -5.16589, -6.85159, -3.54317, 3.99784, 3.54317, -6.85159, -3.99784, -6.08181, -4.23651, -5.04547, -1.18470, -6.27288, -6.87581, -4.23652, -4.83705, -6.99623, -6.64413, -0.81345, -6.87581, -4.83705, -6.68234, -5.04547, -6.68235, -6.08181, -6.99623, &end &PROPT INDOS=1,INPLT=1,INMPL=0,INDMX=0,KPRP=0,&END &DOSPAR IPRC=2,NDOS=18,NTRX=3,3,3,3,3,15,3,3,3,3,3,15,10,10,10,10,40,INTD=0, GAL=0.006,DEL=0.003,NN=500,EMIN=-0.8,JDOS=1,JBOND=1, NPAIR=1,IPLST=1,1,&END 1,523,0 2,523,0 3,523,0/pbd3 1,525,0 2,525,0 3,525,0/pbd5 1,601,0 2,601,0 3,601,0/pbs 1,611,0 2,611,0 3,611,0/pbp1 1,613,0 2,613,0 3,613,0/pbp3 1,523,0 2,523,0 3,523,0 1,525,0 2,525,0 3,525,0 1,601,0 2,601,0 3,601,0 1,611,0 2,611,0 3,611,0 1,613,0 2,613,0 3,613,0/pball 4,511,0 5,511,0 6,511,0/wp1 4,513,0 5,513,0 6,513,0/wp3 4,523,0 5,523,0 6,523,0/wd3 4,525,0 5,525,0 6,525,0/wd5 4,601,0 5,601,0 6,601,0/ws 4,511,0 5,511,0 6,511,0 4,513,0 5,513,0 6,513,0 4,523,0 5,523,0 6,523,0 4,525,0 5,525,0 6,525,0 4,601,0 5,601,0 6,601,0/wall 7,101,0 8,101,0 9,101,0 10,101,0 11,101,0 12,101,0 13,101,0 14,101,0 15 101,0 16,101,0/o1s 7,201,0 8,201,0 9,201,0 10,201,0 11,201,0 12,201,0 13,201,0 14,201,0 15 201,0 16,201,0/o2s1 7,211,0 8,211,0 9,211,0 10,211,0 11,211,0 12,211,0 13,211,0 14,211,0 15 211,0 16,211,0/o2p1 7,213,0 8,213,0 9,213,0 10,213,0 11,213,0 12,213,0 13,213,0 14,213,0 15 213,0 16,213,0/o2p3 7,301,0 8,301,0 9,301,0 10,301,0 11,301,0 12,301,0 13,301,0 14,301,0 15 301,0 16,301,0/o3s1 7,101,0 8,101,0 9,101,0 10,101,0 11,101,0 12,101,0 13,101,0 14,101,0 15 101,0 16,101,0 7,201,0 8,201,0 9,201,0 10,201,0 11,201,0 12,201,0 13,201,0 14,201,0 15 201,0 16,201,0 7,211,0 8,211,0 9,211,0 10,211,0 11,211,0 12,211,0 13,211,0 14,211,0 15 211,0 16,211,0 7,213,0 8,213,0 9,213,0 10,213,0 11,213,0 12,213,0 13,213,0 14,213,0 15 213,0 16,213,0 7,301,0 8,301,0 9,301,0 10,301,0 11,301,0 12,301,0 13,301,0 14,301,0 15 301,0 16,301,0/oall -1 STOPPER scf的输出文件 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  咋就是不行呢？[ Last edited by zt970831 on 2009-3-8 at 22:06 ] |
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2楼2009-03-07 16:15:18