Hello ~
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 seperately.
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 "wavefucntion" & “wannier90.nnkp". But I ran into the following messege:
-----------------------------------------------------------------------------
Error in routine pw2wannier90 (1):
Could not find projections block in wannier90.nnkp
------------------------------------------------------------------------------------------
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 8.Pseudopotential).
https://drive.google.com/file/d/14gFxVEhdD-BVz5Qaptn8KRrrW1fsmr-f/view?usp=drive_link
This file is compressed file with ALzip(If you don't have Alzip program, you can download this site: https://alzip.en.softonic.com/).
Thank you
Hey Yong Sik Lym
I have been facing the same issue. Neither my Wannier90 input file nor yours passes the projections onto the pw2wannier90 calculation (visibly we can tell). I just noticed that in your case, you have distinguished the Eu atoms for SCF and NSCF calculations as Eu1 and Eu2 in the ATOMIC_SPECIES and ATOMIC_POSITIONS cards. However, in the wannier90.in file, you haven’t done the same. I am not entirely sure, but it is possible that the problem is related to the different atom labels, which might be causing issues with the projections (shooting in the dark).
I am also currently dealing with this problem. If I sort things out, I’ll let you know.
Rgds
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