# [Pw_forum] How should I use starting_ns_eigenvalue to construct the desire occupations?

Rui Pang taichizi at mail.ustc.edu.cn
Sat Dec 31 03:53:20 CET 2016

```Dear all
I am trying to calculate a system with degenerated ground states.It seems that PWSCF can control the initial orbital occupation using starting_ns_eigenvalue. However, I am confused with the output and get puzzled on how to construct the orbital occupancy. For example, the end of this mail is the information of a first scf. I guess each column is one eignevector, right? However, for colomn 5 and column 6, can not they be viewed as the same eigenvector? How should I construct a occupation with an occupied dz2 and an emputy dz2?
If you konw, please give me some hint. I will appreciate your help.
Sincerely.
Pang Rui
Appendix
eigenvalues:
0.001  0.002  0.032  0.033  0.418  0.970  0.974  0.974  0.975  0.976
eigenvectors:
0.000  0.000  0.000  0.004  0.496  0.461  0.000  0.032  0.000  0.006
0.000  0.000  0.379  0.121  0.000  0.000  0.352  0.000  0.147  0.000
0.000  0.000  0.125  0.371  0.004  0.038  0.000  0.336  0.000  0.126
0.113  0.387  0.000  0.000  0.000  0.001  0.000  0.132  0.000  0.368
0.389  0.111  0.000  0.000  0.000  0.000  0.147  0.000  0.352  0.001
0.000  0.000  0.000  0.005  0.494  0.462  0.000  0.032  0.000  0.006
0.000  0.000  0.373  0.125  0.001  0.000  0.355  0.000  0.146  0.000
0.000  0.000  0.123  0.373  0.004  0.038  0.001  0.337  0.000  0.125
0.111  0.389  0.000  0.000  0.000  0.001  0.000  0.130  0.001  0.368
0.387  0.113  0.000  0.000  0.000  0.000  0.145  0.000  0.354  0.000
occupations, | n_(i1, i2)^(sigma1, sigma2) |:
0.692  0.006  0.017  0.003  0.004  0.278  0.001  0.017  0.003  0.003
0.006  0.503  0.006  0.000  0.000  0.015  0.471  0.002  0.005  0.002
0.017  0.006  0.505  0.001  0.001  0.017  0.001  0.469  0.001  0.005
0.003  0.000  0.001  0.489  0.010  0.003  0.005  0.001  0.487  0.001
0.004  0.000  0.001  0.010  0.488  0.004  0.001  0.005  0.001  0.487
0.278  0.015  0.017  0.003  0.004  0.692  0.010  0.016  0.003  0.002
0.001  0.471  0.001  0.005  0.001  0.010  0.505  0.004  0.000  0.000
0.017  0.002  0.469  0.001  0.005  0.016  0.004  0.505  0.001  0.001
0.003  0.005  0.001  0.487  0.001  0.003  0.000  0.001  0.488  0.010
0.003  0.002  0.005  0.001  0.487  0.002  0.000  0.001  0.010  0.488

--

Pang Rui, Lectureer
School of physics and engneering
Zhengzhou University
China

--

Pang Rui, Lectureer
School of physics and engneering
Zhengzhou University
China
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