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creatnew铁杆木虫 (著名写手)
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[求助]
ms7在体系超过100个原子时停止计算怎么解决？ 已有2人参与
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我在几何优化128个铁原子（bcc结构）时，会突然停止 （1）错误提示（在Fe128.0024.err文件中）： Error: ion_augment_charge_nospin_gamma : nspins /= 1 Current trace stack: ion_augment_charge_nospin_gamma density_calculate_wvfn_gamma density_calculate_wavefunction calculate_finite_basis_corr check_elec_ground_state castep （2）在castep文件中会显示 Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 290.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -3.57602446E+004 0.00000000E+000 11.09 <-- SCF 1 -1.04486436E+005 -1.54909819E+000 5.36923369E+002 54.97 <-- SCF 2 -1.10201871E+005 -4.86558114E+000 4.46518414E+001 86.54 <-- SCF 3 -1.10413602E+005 -4.90781765E+000 1.65414291E+000 119.40 <-- SCF 4 -1.10435013E+005 -5.18045725E+000 1.67271805E-001 155.25 <-- SCF 5 -1.10438797E+005 -5.16586491E+000 2.95670658E-002 192.77 <-- SCF 6 -1.10689966E+005 -1.00910863E+001 1.96225647E+000 228.88 <-- SCF 7 -1.10731233E+005 -9.70228479E+000 3.22397855E-001 264.36 <-- SCF 8 -1.10793425E+005 -9.64070627E+000 4.85876453E-001 300.17 <-- SCF 9 -1.10737392E+005 -9.79945965E+000 -4.37755766E-001 335.73 <-- SCF 10 -1.10740395E+005 -9.77401478E+000 2.34596903E-002 371.24 <-- SCF 11 -1.10739446E+005 -9.73848971E+000 -7.41457409E-003 406.63 <-- SCF 12 -1.10739337E+005 -9.74558509E+000 -8.51198953E-004 442.21 <-- SCF 13 -1.10739478E+005 -9.76683805E+000 1.10343682E-003 477.88 <-- SCF 14 -1.10739567E+005 -9.76706285E+000 6.90127484E-004 513.62 <-- SCF 15 -1.10739566E+005 -9.75898451E+000 -5.53742640E-006 549.23 <-- SCF 16 -1.10739559E+005 -9.75852749E+000 -5.30013232E-005 584.86 <-- SCF 17 -1.10739568E+005 -9.75917274E+000 7.05223974E-005 620.42 <-- SCF 18 -1.10739561E+005 -9.75944919E+000 -5.75321787E-005 656.08 <-- SCF 19 -1.10739563E+005 -9.75937150E+000 1.93393149E-005 691.71 <-- SCF 20 -1.10739561E+005 -9.75883144E+000 -1.80554814E-005 725.70 <-- SCF 21 -1.10739560E+005 -9.75725320E+000 -5.85134028E-006 758.55 <-- SCF 22 -1.10739560E+005 -9.75720792E+000 4.72671095E-007 786.09 <-- SCF 23 -1.10739562E+005 -9.75775133E+000 8.70606665E-006 815.00 <-- SCF 24 -1.10739562E+005 -9.75777673E+000 3.99357687E-007 841.53 <-- SCF 25 -1.10739561E+005 -9.75764411E+000 -1.18218803E-006 868.92 <-- SCF 26 -1.10739561E+005 -9.75760743E+000 2.20505379E-007 895.33 <-- SCF 27 -1.10739562E+005 -9.75753788E+000 1.14882894E-006 921.76 <-- SCF 28 -1.10739562E+005 -9.75756235E+000 1.22867095E-006 948.14 <-- SCF 29 -1.10739562E+005 -9.75760921E+000 6.22268032E-007 974.48 <-- SCF 30 -1.10739562E+005 -9.75760199E+000 -4.06403791E-007 1000.80 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = 265.615 2*Integrated |Spin Density| = 283.618 Final energy, E = -110738.7310617 eV Final free energy (E-TS) = -110739.5617844 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -110739.1464231 eV Calculating total energy with cut-off of 295.000eV. 到这里就没有了，不知道 大家有没有遇到同样的问题，怎么解决？ 我在几何优化108和256个铁原子（fcc结构）时，也会出现同样的问题。 |
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