24小时热门版块排行榜

>论坛更新日志 (3472)
>文献求助 (285)
>虫友互识 (279)
>导师招生 (186)
>硕博家园 (117)
>招聘信息布告栏 (100)
>考博 (84)
>休闲灌水 (79)
>论文道贺祈福 (65)
>博后之家 (57)
>考研 (49)
>教师之家 (48)
>论文投稿 (46)
>公派出国 (43)
>基金申请 (41)
>找工作 (28)

返回列表

creatnew

铁杆木虫 (著名写手)

应助: 0 (幼儿园)
金币: 9688.3
帖子: 1424
在线: 178.8小时
虫号: 496370
注册: 2008-01-18
专业: 金属材料表面科学与工程

[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

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。

回复此楼