标题: nwchem计算结果不收敛 [打印本页] 作者Author: mituoda 时间: 2018-5-11 16:50 标题: nwchem计算结果不收敛 title "nih"
echo
memory stack 1200 mb heap 200 mb global 450 mb
geometry noautoz noautosym
Ni 0.00000000 0.00000000 2.03455322
Ni 0.00000000 0.00000000 8.13844462
Ni 1.43865260 0.00000003 0.00000000
Ni 1.43865260 0.00000003 6.10366015
Ni 0.71932632 1.24590974 4.06910645
Ni 2.15797888 -1.24590969 2.03455322
Ni 2.15797888 -1.24590969 8.13844462
Ni 3.59669612 -1.24594698 0.00000000
Ni 3.59669612 -1.24594698 6.10366015
Ni 2.87730521 0.00000005 4.06910645
Ni 4.31602260 -2.49185681 2.03455322
Ni 4.31602260 -2.49185681 8.13844462
Ni 5.75467541 -2.49185690 0.00000000
Ni 5.75467541 -2.49185690 6.10366015
Ni 5.03534893 -1.24594707 4.06910645
Ni 0.00000005 2.49181946 2.03455322
Ni 0.00000005 2.49181946 8.13844462
Ni 1.43865265 2.49181947 0.00000000
Ni 1.43865265 2.49181947 6.10366015
Ni 0.71932634 3.73780354 4.06910645
Ni 2.15797893 1.24590977 2.03455322
Ni 2.15797893 1.24590977 8.13844462
Ni 3.59669595 1.24587259 0.00000000
Ni 3.59669595 1.24587259 6.10366015
Ni 2.87730523 2.49189385 4.06910645
Ni 4.31602265 -0.00003736 2.03455322
Ni 4.31602265 -0.00003736 8.13844462
Ni 5.75467525 -0.00003734 0.00000000
Ni 5.75467525 -0.00003734 6.10366015
Ni 5.03534874 1.24594685 4.06910645
Ni 0.00000010 4.98371378 2.03455322
Ni 0.00000010 4.98371378 8.13844462
Ni 1.43865256 4.98371333 0.00000000
Ni 1.43865256 4.98371333 6.10366015
Ni 0.71932618 6.22962311 4.06910645
Ni 2.15797898 3.73780409 2.03455322
Ni 2.15797898 3.73780409 8.13844462
Ni 3.59669597 3.73776639 0.00000000
Ni 3.59669597 3.73776639 6.10366015
Ni 2.87730506 4.98371342 4.06910645
Ni 4.31602269 2.49185698 2.03455322
Ni 4.31602269 2.49185698 8.13844462
Ni 5.75467527 2.49185646 0.00000000
Ni 5.75467527 2.49185646 6.10366015
Ni 5.03534858 3.73776642 4.06910645
H 3.59669595 1.24587259 9.13825133
end
basis spherical
ni library DZVP_(DFT_Orbital)
h library DZVP_(DFT_Orbital)
end
dft
mult 2
odft
XC revPBE
mulliken
iterations 200
direct
grid fine
tolerances tight
convergence nolevelshifting
cdft 46 46 charge 0.5
end
TASK dft
作者Author: mituoda 时间: 2018-5-11 16:51
运行了十几个小时，结果不收敛，不知道什么原因作者Author: mituoda 时间: 2018-5-11 16:52
最后输出提示错误
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -631.000000 -630.000000 1261.000000
------------------------------------------------------------------------
dft energy failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
71: TASK dft
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
0:dft energy failed:Received an Error in Communication
application called MPI_Abort(comm=0x84000004, -1) - process 0作者Author: mituoda 时间: 2018-5-11 16:53
请教应该怎么修改才能计算出结果呢作者Author: beefly 时间: 2018-5-11 17:10
自旋太低了作者Author: mituoda 时间: 2018-5-11 18:15