VASP doesn't write all wannier files
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VASP doesn't write all wannier files
dear all,
I compiled vasp with the Wannier90 v1.2. interface and use the following commands in my INCAR to write all the files:
LWANNIER90 = .TRUE.
LWRITE_UNK = .TRUE.
LWRITE_MMN_AMN=.TRUE.
However, vasp writes only the following files:
UNK00001.1
UNK00001.2
UNK00002.1
UNK00002.2
UNK00003.1
UNK00003.2
UNK00004.1
UNK00004.2
UNK00005.1
UNK00005.2
UNK00006.1
UNK00006.2
UNK00007.1
UNK00007.2
UNK00008.1
UNK00008.2
wannier90.dn.eig
wannier90.dn.mmn
wannier90.up.eig
wannier90.up.mmn
wannier90.win
wannier90.wout
As you can see, the files wannier90.up.amn and wannier90.dn.amn have not been written at all. When I try to run the wannier executable using the command (of course after renaming wannier90.win as wannier90.up.win):
$ ./wannier90.x wannier90.up.win
I get the error:
Reading overlaps from wannier90.up.mmn : File generated by VASP: unknown system
Exiting.......
Error: Problem opening input file wannier90.up.amn
Could someone please suggest what could be going wrong ? and why are the wannier90.up.amn and wannier90.dn.amn files are not being written ? This is related to num bands =! num_wann. When I use num wann = num_bands, then it doesnt ask for *amn files because there is no need for disentanglement. But what If I want to disentangle?
I compiled vasp with the Wannier90 v1.2. interface and use the following commands in my INCAR to write all the files:
LWANNIER90 = .TRUE.
LWRITE_UNK = .TRUE.
LWRITE_MMN_AMN=.TRUE.
However, vasp writes only the following files:
UNK00001.1
UNK00001.2
UNK00002.1
UNK00002.2
UNK00003.1
UNK00003.2
UNK00004.1
UNK00004.2
UNK00005.1
UNK00005.2
UNK00006.1
UNK00006.2
UNK00007.1
UNK00007.2
UNK00008.1
UNK00008.2
wannier90.dn.eig
wannier90.dn.mmn
wannier90.up.eig
wannier90.up.mmn
wannier90.win
wannier90.wout
As you can see, the files wannier90.up.amn and wannier90.dn.amn have not been written at all. When I try to run the wannier executable using the command (of course after renaming wannier90.win as wannier90.up.win):
$ ./wannier90.x wannier90.up.win
I get the error:
Reading overlaps from wannier90.up.mmn : File generated by VASP: unknown system
Exiting.......
Error: Problem opening input file wannier90.up.amn
Could someone please suggest what could be going wrong ? and why are the wannier90.up.amn and wannier90.dn.amn files are not being written ? This is related to num bands =! num_wann. When I use num wann = num_bands, then it doesnt ask for *amn files because there is no need for disentanglement. But what If I want to disentangle?
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- Global Moderator
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Re: VASP doesn't write all wannier files
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP