Re: [Wannier] Bands with "ripple"

[Eduardo Perassi]

Dear Robert,

  Thanks for your e-mail !. I have calculated graphene bands 
with p2 orbitals in a supercell so i know that it is not so much 
computationally expensive. In this case i would need to use only the pz 
orbitals to reduce the tight binding hamiltonian so i would whish to improve 
the bands calculations  that correspond to the pz orbitals by means of some 
parameter of wannier90 or some calculation tecnich.
Thanks in advance, Eduardo.



De: Robert Peyton Cline 
Enviado: jueves, 26 de septiembre de 2019 16:14
Para: Eduardo Perassi 
Cc: wannier@lists.quantum-espresso.org 
Asunto: Re: [Wannier] (no subject)

Dear Eduardo,

In my experience when dealing with graphene, the wannierization works best when 
you include the sp2 orbitals with the pz orbitals.  This allows you to use a 
frozen window on all the states up to the Dirac point, and then your outer 
window can include any conduction bands that significantly contribute to the 
pi/pi* bands.  For a supercell like yours and on a remote computer cluster, 
this shouldn't be that computationally expensive.

Please refer to page 1430 in this 
paper (figure 6 
and related text) for this procedure for a single cell of graphene.

Best,
Peyton Cline
5th Year PhD Student
Eaves Group
CU-Boulder

On Thu, Sep 26, 2019 at 1:09 PM Eduardo Perassi 
mailto:edupera...@hotmail.com>> wrote:
Hi, I am using wannier90 to reproduce some bands of a big unit cell of graphene 
with 24 carbons atoms. I am using pz orbitals and I did not include sp2 
orbitals so I am trying to reproduce only 24 bands. I attached to this email a 
picture of the bands. The image shows the bands which are affected by a 
"ripple" so, is it possible to remove the ripple by increasing the number of k 
point or any other parameter?  I will appreciate any help!, thanks.
Eduardo.
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Re: [Wannier] (no subject)

[Robert Peyton Cline]

Dear Eduardo,

In my experience when dealing with graphene, the wannierization works best
when you include the sp2 orbitals with the pz orbitals.  This allows you to
use a frozen window on all the states up to the Dirac point, and then your
outer window can include any conduction bands that significantly contribute
to the pi/pi* bands.  For a supercell like yours and on a remote computer
cluster, this shouldn't be that computationally expensive.

Please refer to page 1430 in this paper
 (figure 6 and
related text) for this procedure for a single cell of graphene.

Best,
Peyton Cline
5th Year PhD Student
Eaves Group
CU-Boulder

On Thu, Sep 26, 2019 at 1:09 PM Eduardo Perassi 
wrote:

> Hi, I am using wannier90 to reproduce some bands of a big unit cell of
> graphene with 24 carbons atoms. I am using pz orbitals and I did not
> include sp2 orbitals so I am trying to reproduce only 24 bands. I attached
> to this email a picture of the bands. The image shows the bands which are
> affected by a "ripple" so, is it possible to remove the ripple by
> increasing the number of k point or any other parameter?  I will appreciate
> any help!, thanks.
> Eduardo.
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> Wannier mailing list
> Wannier@lists.quantum-espresso.org
>
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>
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[Wannier] Bands with "Ripple"

[Eduardo Perassi]

Hi, I am using wannier90 to reproduce some bands of a big unit cell of graphene 
with 24 carbons atoms. I am using pz orbitals and I did not include sp2 
orbitals so I am trying to reproduce only 24 bands. I attached to this email a 
picture of the bands. The image shows the bands which are affected by a 
"ripple" so, is it possible to remove the ripple by increasing the number of k 
point or any other parameter?  I will appreciate any help!, thanks.
Eduardo.
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[Wannier] (no subject)

[Eduardo Perassi]

Hi, I am using wannier90 to reproduce some bands of a big unit cell of graphene 
with 24 carbons atoms. I am using pz orbitals and I did not include sp2 
orbitals so I am trying to reproduce only 24 bands. I attached to this email a 
picture of the bands. The image shows the bands which are affected by a 
"ripple" so, is it possible to remove the ripple by increasing the number of k 
point or any other parameter?  I will appreciate any help!, thanks.
Eduardo.
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[Wannier] Problems with SPN formatted and gw2wannier.py

[Marten Richter]

Dear Wannier90 list,

for some reasons, I tried to use gw stuff from yambo with wannier and I 
also needed spins.
I need to use the spn formatted option, since I am too stupid (or lazy) 
to install the python package for FortranFile on the cluster.
So I tried to run gw2wannier90.py from the utility folder using spn 
output with spn_formatted.


I ran into several issues and I am really wondering, if the spn 
formatted output was tested.
Anyway I made a patch and I would be glad, if someone can look over it 
(who has reference data for the unformatted option for testing)

and could integrate it.
(Special care necessary, since I can write in several programming 
languages but not in python and I do not have really much data to check 
the correct behaviour).

I hope, that this is the right mailing list.

Regards,

Marten Richter

--

Dr. Marten Richter
Institut für Theoretische Physik
Technische Universität Berlin
Hardenbergstr. 36 Sekr. EW 7-1
D-10623 Berlin
Germany

email: marten.rich...@tu-berlin.de
Tel: +49-30-314-24858 (office)
Fax: +49-30-314-21130
http://www.itp.TU-Berlin.DE/knorr/



--- wannier/wannier90-3.0.0/utility/gw2wannier90.py	2019-02-27 15:28:29.0 +0100
+++ gw2wannier90.py	2019-09-26 12:12:19.336909411 +0200
@@ -297,6 +297,7 @@ if calcSPN:
 f_spn_out.write(header)
 nbnd,NK=np.array(f_spn_in.readline().split(),dtype=np.int32)
 	f_spn_out.write("  ".join(str(x) for x in (NBND,NKPT) ) )
+	f_spn_out.write("\n")
 else:
 	f_spn_in = FortranFile(seedname+".spn", 'r')
 	f_spn_out = FortranFile(seednameGW+".spn", 'w')
@@ -313,24 +314,25 @@ if calcSPN:
 indmQP,indnQP=np.tril_indices(NBND)
 
 if SPNformatted:
-	SPN=np.loadtxt(f_spn_in).reshape(-1)
+	SPN=np.loadtxt(f_spn_in).view(complex).reshape(-1)
+	print(SPN)
 	start=0
 	length=(3*nbnd*(nbnd+1))/2
 
 for ik in xrange(NK):
+	A=np.zeros((3,nbnd,nbnd),dtype=np.complex)
 	if SPNformatted:
-	A=SPN[start:start+length]
+	A[:,indn,indm]=SPN[start:start+length].reshape(3,nbnd*(nbnd+1)/2,order='F')
 	start+=length
 	else:
-	A=np.zeros((3,nbnd,nbnd),dtype=np.complex)
-	A[:,indn,indm]=f_spn_in.read_record(dtype=np.complex).reshape(3,nbnd*(nbnd+1)/2,order='F')
+	A[:,indn,indm]=f_spn_in.read_record(dtype=np.complex).reshape(3,nbnd*(nbnd+1)/2,order='F')
 	A[:,indm,indn]=A[:,indn,indm].conj()
 	check=np.einsum('ijj->',np.abs(A.imag))
 	if check> 1e-10:
 	raise RuntimeError ( "REAL DIAG CHECK FAILED for spn: {0}".format(check) )
 	A=A[:,:,BANDSORT[ik]][:,BANDSORT[ik],:][:,indnQP,indmQP].reshape((3*NBND*(NBND+1)/2),order='F')
-	if formatted:
-	f_spn_out.write("".join("{0:26:16e} {1:26:16e}\n".format(x.real,x.imag) for x in A))
+	if SPNformatted:
+	f_spn_out.write("".join("{0:26.16e} {1:26.16e}\n".format(x.real,x.imag) for x in A))
 	else:
 	f_spn_out.write_record(A)
 
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