I'm currently beginner using Wannier90. My target molecule is "EuTiO3".
The electron configuration of this molecule is as follows:
Eu: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f7
Ti: 1s2 2s2 2p6 3s2 3p6 4s2 3d0
O: 1s2 2s2 2p4
I have tried to use this program to draw the Projected orbital depending on spin_polarization. Especially, I want to see Eu's f-orbital, Ti's d-orbital and O's p-orbital located on valence band. In spin polarized calculation, I know that the up spin and down spin must be calculated separately.
First, I executed scf calculation without specifying the "nband". As a result, I could get 168 wavefunction files (84 up-spin wavefunction + 84 down-spin wavefunction)
Second, I executed nscf using 168 wavefuntion files. At this time, I designated 486 kpoints (9x9x6) individually with "crystal" form. So, I got 972 wavefunction files (486 up-spin wavefunction + 486 down-spin wavefunction).
Third, I executed wan_pp to obtain nnkp file for 972 wavefunction files using the above "wavefunction". As a result, I got "wannier90.nnkp" file.
Fourth, I executed pw2wan based on "wavefunction" & “wannier90.nnkp". But I ran into the following message:
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Error in routine pw2wannier90 (1):
Could not find projections block in wannier90.nnkp
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I can't solve this problem. I need your help.
I share my input file and output file (1.scf, 2.nscf, 3.wannier90.win, 4.wannier90.nnkp, 5.pw2wan.in, 6.pw2wan.out, 7.CRASH, and 8.Pseudopotential) here.
This file is compressed file with ALzip (If you don't have Alzip program, you can download this site.
Thank you.
