<div dir="ltr"><div dir="ltr">Dear all,</div><div dir="ltr"><br></div><div>I have solved my question. The spin direction in the non-collinear </div><div>is arbitrary, so one has to project them in the defined axis (projwfc.x). </div><div>However, the axis in the spin-polarized situation is along with the </div><div>default z-axis of the magnetization. The spin-polarized band </div><div>originates from the unpaired electrons, while the SOC coupling</div><div>is derived from the specific degeneracy of electronic orbitals.</div><div><br></div><div>Best wishes,</div><div>Zhibin</div><div><br></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Feb 8, 2020 at 7:02 PM <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. How to separate the spin-up and spin-down electronic band<br>
structure? (Zhibin GAO)<br>
2. SCAN0 in qe6.3 6.4 6.5 (Chunyi Zhang)<br>
3. Computer Hardware Question (Appleton, Robert J)<br>
4. wrong # of atomic wfcs? (Poonam Kaushik)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 7 Feb 2020 21:21:31 +0800<br>
From: Zhibin GAO <<a href="mailto:zhibingao2@gmail.com" target="_blank">zhibingao2@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] How to separate the spin-up and spin-down<br>
electronic band structure?<br>
Message-ID:<br>
<CAFDm-q9S4=<a href="mailto:H3jDjsMADTqDjuF6YY85M-aCbmKiSSqZWLyYhX8Q@mail.gmail.com" target="_blank">H3jDjsMADTqDjuF6YY85M-aCbmKiSSqZWLyYhX8Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear all,<br>
<br>
I want to calculate the band structure with the SOC effect. However, after<br>
setting three variables:<br>
noncolin=.true.<br>
lspinorb=.true.<br>
starting_magnetization(1)=1.0 ! 1.0 is just an example and a non-zero<br>
number is to break the time-reversal symmetry.<br>
<br>
But I always get:<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
task # 1<br>
from punch_bands : error # 1<br>
incorrect spin_component<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
Could someone give me a suggestion? Thanks for your kind help!<br>
<br>
Best wishes,<br>
Zhibin Gao<br>
Department of Physics<br>
National University of Singapore<br>
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<br>
Message: 2<br>
Date: Fri, 7 Feb 2020 11:14:34 -0500<br>
From: Chunyi Zhang <<a href="mailto:tun04379@temple.edu" target="_blank">tun04379@temple.edu</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] SCAN0 in qe6.3 6.4 6.5<br>
Message-ID:<br>
<CAAc_4fHzzezi7r1_d0d2-UrD2FaC=<a href="mailto:JaW1AWLKNmj%2BaSavKTW2Q@mail.gmail.com" target="_blank">JaW1AWLKNmj+aSavKTW2Q@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hi all,<br>
I met with some problems when I try to run SCAN0 SCF calculation with<br>
QE6.3, QE6.4 and QE6.5.<br>
<br>
When I use QE6.3 and QE6.4, I get the CRASH information "wrong igcx and/or<br>
igcc". I noticed, in Modules/funct.f90, when imeta==6 (which is for scan0),<br>
it call errore('tau_xc', 'wrong igcx and/or igcc', 1). Does it mean that<br>
QE6.3 and 6.4 can not run SCAN0.<br>
<br>
When I use QE6.5, I get an output file tells me that SCAN0 has been turned<br>
on. But it does not conduct the real EXX calculation.<br>
<br>
Could anyone give me some help please?<br>
<br>
Attached is my QE6.5 SCAN0 input and output file.<br>
<br>
Best Wishes!<br>
ANNA ZHANG<br>
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<br>
Message: 3<br>
Date: Fri, 7 Feb 2020 19:22:43 +0000<br>
From: "Appleton, Robert J" <<a href="mailto:rapplet@calstatela.edu" target="_blank">rapplet@calstatela.edu</a>><br>
To: "<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>"<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a>><br>
Subject: [QE-users] Computer Hardware Question<br>
Message-ID:<br>
<<a href="mailto:BYAPR06MB6200614D039B849E24F3D399DA1C0@BYAPR06MB6200.namprd06.prod.outlook.com" target="_blank">BYAPR06MB6200614D039B849E24F3D399DA1C0@BYAPR06MB6200.namprd06.prod.outlook.com</a>><br>
<br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Hello users,<br>
<br>
My research lab at CSULA is in the process of purchasing a new machine and I was wondering if the community might help. Our main question at this point is will buying an AMD based workstation as opposed to our traditional Intel based workstations cause any issues with compatibility concerning software like QE that are compiled in FORTRAN. There are clear financial advantages to choosing AMD as far getting more computational power for the same price as an Intel machine (if I am wrong on this please correct me). I apologize this question is specific to the usage of the QE code but I feel this forum is still an appropriate place for this discussion.<br>
<br>
I encourage all replies and am thankful in advance,<br>
<br>
Robert Appleton<br>
CSULA Condensed Matter Physics<br>
<br>
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<br>
Message: 4<br>
Date: Sat, 8 Feb 2020 10:51:38 +0530<br>
From: Poonam Kaushik <<a href="mailto:poonamkaushik40@gmail.com" target="_blank">poonamkaushik40@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] wrong # of atomic wfcs?<br>
Message-ID:<br>
<<a href="mailto:CAESGd6k1h7QWiOtEteanpjm5VHicXNv_vTw9-L78Rsh7OVy2Ew@mail.gmail.com" target="_blank">CAESGd6k1h7QWiOtEteanpjm5VHicXNv_vTw9-L78Rsh7OVy2Ew@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Hello All,<br>
I am trying to produce the Hamiltonian for NiO using wannier_ham.x<br>
executable. However, I am facing an error<br>
Wannier orthogonalization failed on k-point 1 with status 1<br>
Wannier orthogonalization failed on k-point 22 with status 1<br>
Wannier orthogonalization failed on k-point 66 with status 1<br>
Wannier orthogonalization failed on k-point 87 with status 1<br>
i am using below the input file:&inputPP<br>
prefix='NiO'<br>
plot_bands = .true.<br>
form='amulet'<br>
nwan = 16<br>
/<br>
WANNIER_AC<br>
Wannier# 1 3 18<br>
atom 1<br>
d 1 1.0<br>
Wannier# 2 3 18<br>
atom 1<br>
d 2 1.0<br>
Wannier# 3 3 18<br>
atom 1<br>
d 3 1.0<br>
Wannier# 4 3 18<br>
atom 1<br>
d 4 1.0<br>
Wannier# 5 3 18<br>
atom 1<br>
d 5 1.0<br>
Wannier# 6 3 18<br>
atom 2<br>
d 1 1.0<br>
Wannier# 7 3 18<br>
atom 2<br>
d 2 1.0<br>
Wannier# 8 3 18<br>
atom 2<br>
d 3 1.0<br>
Wannier# 9 3 18<br>
atom 2<br>
d 4 1.0<br>
Wannier# 10 3 18<br>
atom 2<br>
d 5 1.0<br>
Wannier# 11 3 18<br>
atom 3<br>
p 1 1.0<br>
Wannier# 12 3 18<br>
atom 3<br>
p 2 1.0<br>
Wannier# 13 3 18<br>
atom 3<br>
p 3 1.0<br>
Wannier# 14 3 18<br>
atom 4<br>
p 1 1.0<br>
Wannier# 15 3 18<br>
atom 4<br>
p 2 1.0<br>
Wannier# 16 3 18<br>
atom 4<br>
p 3 1.0<br>
Spin#2:<br>
Wannier# 1 3 18<br>
atom 1<br>
d 1 1.0<br>
Wannier# 2 3 18<br>
atom 1<br>
d 2 1.0<br>
Wannier# 3 3 18<br>
atom 1<br>
d 3 1.0<br>
Wannier# 4 3 18<br>
atom 1<br>
d 4 1.0<br>
Wannier# 5 3 18<br>
atom 1<br>
d 5 1.0<br>
Wannier# 6 3 18<br>
atom 2<br>
d 1 1.0<br>
Wannier# 7 3 18<br>
atom 2<br>
d 2 1.0<br>
Wannier# 8 3 18<br>
atom 2<br>
d 3 1.0<br>
Wannier# 9 3 18<br>
atom 2<br>
d 4 1.0<br>
Wannier# 10 3 18<br>
atom 2<br>
d 5 1.0<br>
Wannier# 11 3 18<br>
atom 3<br>
p 1 1.0<br>
Wannier# 12 3 18<br>
atom 3<br>
p 2 1.0<br>
Wannier# 13 3 18<br>
atom 3<br>
p 3 1.0<br>
Wannier# 14 3 18<br>
atom 4<br>
p 1 1.0<br>
Wannier# 15 3 18<br>
atom 4<br>
p 2 1.0<br>
Wannier# 16 3 18<br>
atom 4<br>
p 3 1.0<br>
<br>
<br>
i read the previous messages to correct this error, i converted this input<br>
file in energy form:<br>
&inputPP<br>
prefix='NiO'<br>
plot_bands = .true.<br>
form='amulet'<br>
use_energy_int=.true.<br>
/<br>
WANNIER_AC<br>
Wannier# 1 -7.8 20.7<br>
atom 1<br>
d 1 1.0<br>
Wannier# 2 -7.8 20.7<br>
atom 1<br>
d 2 1.0<br>
Wannier# 3 -7.8 20.7<br>
atom 1<br>
d 3 1.0<br>
Wannier# 4 -7.8 20.7<br>
atom 1<br>
d 4 1.0<br>
Wannier# 5 -7.8 20.7<br>
atom 1<br>
d 5 1.0<br>
Wannier# 6 -7.8 20.7<br>
atom 2<br>
d 1 1.0<br>
Wannier# 7 -7.8 20.7<br>
atom 2<br>
d 2 1.0<br>
Wannier# 8 -7.8 20.7<br>
atom 2<br>
d 3 1.0<br>
Wannier# 9 -7.8 20.7<br>
atom 2<br>
d 4 1.0<br>
Wannier# 10 -7.8 20.7<br>
atom 2<br>
d 5 1.0<br>
Wannier# 11 -7.8 20.7<br>
atom 3<br>
p 1 1.0<br>
Wannier# 12 -7.8 20.7<br>
atom 3<br>
p 2 1.0<br>
Wannier# 13 -7.8 20.7<br>
atom 3<br>
p 3 1.0<br>
Wannier# 14 -7.8 20.7<br>
atom 4<br>
p 1 1.0<br>
Wannier# 15 -7.8 20.7<br>
atom 4<br>
p 2 1.0<br>
Wannier# 16 -7.8 20.7<br>
atom 4<br>
p 3 1.0<br>
Spin#2:<br>
Wannier# 1 -7.8 20.7<br>
atom 1<br>
d 1 1.0<br>
Wannier# 2 -7.8 20.7<br>
atom 1<br>
d 2 1.0<br>
Wannier# 3 -7.8 20.7<br>
atom 1<br>
d 3 1.0<br>
Wannier# 4 -7.8 20.7<br>
atom 1<br>
d 4 1.0<br>
Wannier# 5 -7.8 20.7<br>
atom 1<br>
d 5 1.0<br>
Wannier# 6 -7.8 20.7<br>
atom 2<br>
d 1 1.0<br>
Wannier# 7 -7.8 20.7<br>
atom 2<br>
d 2 1.0<br>
Wannier# 8 -7.8 20.7<br>
atom 2<br>
d 3 1.0<br>
Wannier# 9 -7.8 20.7<br>
atom 2<br>
d 4 1.0<br>
Wannier# 10 -7.8 20.7<br>
atom 2<br>
d 5 1.0<br>
Wannier# 11 -7.8 20.7<br>
atom 3<br>
p 1 1.0<br>
Wannier# 12 -7.8 20.7<br>
atom 3<br>
p 2 1.0<br>
Wannier# 13 -7.8 20.7<br>
atom 3<br>
p 3 1.0<br>
Wannier# 14 -7.8 20.7<br>
atom 4<br>
p 1 1.0<br>
Wannier# 15 -7.8 20.7<br>
atom 4<br>
p 2 1.0<br>
Wannier# 16 -7.8 20.7<br>
atom 4<br>
p 3 1.0<br>
<br>
i selected this emin and emax from scf.out file, but after doing this i am<br>
getting this error:<br>
Warning: card WANNIER# 1 -7.8 20.7 ignored<br>
Warning: card ATOM 1 ignored<br>
Warning: card D 1 1.0 ignored<br>
Warning: card WANNIER# 2 -7.8 20.7 ignored<br>
Warning: card ATOM 1 ignored<br>
Warning: card D 2 1.0 ignored<br>
Warning: card WANNIER# 3 -7.8 20.7 ignored<br>
Warning: card ATOM 1 ignored<br>
Warning: card D 3 1.0 ignored<br>
Warning: card WANNIER# 4 -7.8 20.7 ignored<br>
......................................<br>
........................................<br>
Error in routine wannier_check (1):<br>
wrong # of atomic wfcs?<br>
<br>
<br>
I don't understand what wrong i am doing. please give your useful<br>
suggestions.<br>
Thanks in advance.<br>
<br>
<br>
With regards,<br>
Poonam<br>
<br>
-------------------------------------------------------------------------------------------------<br>
Poonam Sharma<br>
Research Scholar<br>
Department of Physics<br>
Indian Institute of Technology Bombay<br>
Mumbai - 400076<br>
India.<br>
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</blockquote></div><br></div>