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[交流]
【求助】自洽场迭代Warning
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在做BSSE能量校正时，输入的关键词为 %Chk=gouxing1-BH3NH3g.chk %Mem=2000MB %nprocs=8 #p UB3LYP/Gen Massage scf(conver=5,maxcycle=1000) Nosymm Pseudo=Cards 在自洽场迭代过程中有： Warning: off-atom basis functions, so minimal bfn integration tests in XC quadrature. 但能继续算。 如 Cycle 49 Pass 1 IDiag 1: RMSU= 8.59D-05 CP: 9.98D-01 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.10D+00 3.00D+00 3.00D+00 1.16D+00 Warning: off-atom basis functions, so minimal bfn integration tests in XC quadrature. E= -4392.86135812366 Delta-E= -0.000005117234 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 49 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -4392.86135812366 IErMin=16 ErrMin= 6.09D-05 ErrMax= 1.17D-04 EMaxC= 1.00D-01 BMatC= 6.46D-06 BMatP= 6.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.162D-02 0.224D-02-0.776D-02 0.698D-02-0.200D-01 Coeff-Com: 0.145D-01 0.246D-01 0.403D-01 0.375D-01-0.843D-02-0.947D-01 Coeff-Com: 0.742D-02-0.419D+00 0.322D+00-0.175D+00 0.465D+00 0.766D+00 Coeff-Com: -0.353D+00 0.393D+00 Coeff: -0.319D-02 0.162D-02 0.224D-02-0.776D-02 0.698D-02-0.200D-01 Coeff: 0.145D-01 0.246D-01 0.403D-01 0.375D-01-0.843D-02-0.947D-01 Coeff: 0.742D-02-0.419D+00 0.322D+00-0.175D+00 0.465D+00 0.766D+00 Coeff: -0.353D+00 0.393D+00 Gap= 0.014 Goal= None Shift= 0.000 Gap= 0.014 Goal= None Shift= 0.000 RMSDP=3.41D-04 MaxDP=2.71D-02 DE=-5.12D-06 OVMax= 3.57D-03 Cycle 50 Pass 1 IDiag 1: 请高手指点是怎么回事呢？先谢谢啦！ [ Last edited by xiaofen on 2010-1-22 at 20:46 ] |
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