[QE-users] How to separate the spin-up and spin-down electronic band structure?
Zhibin GAO
zhibingao2 at gmail.com
Sat Feb 8 12:15:37 CET 2020
Dear all,
I have solved my question. The spin direction in the non-collinear
is arbitrary, so one has to project them in the defined axis (projwfc.x).
However, the axis in the spin-polarized situation is along with the
default z-axis of the magnetization. The spin-polarized band
originates from the unpaired electrons, while the SOC coupling
is derived from the specific degeneracy of electronic orbitals.
Best wishes,
Zhibin
On Sat, Feb 8, 2020 at 7:02 PM <users-request at lists.quantum-espresso.org>
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> Today's Topics:
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> 1. How to separate the spin-up and spin-down electronic band
> structure? (Zhibin GAO)
> 2. SCAN0 in qe6.3 6.4 6.5 (Chunyi Zhang)
> 3. Computer Hardware Question (Appleton, Robert J)
> 4. wrong # of atomic wfcs? (Poonam Kaushik)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 7 Feb 2020 21:21:31 +0800
> From: Zhibin GAO <zhibingao2 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] How to separate the spin-up and spin-down
> electronic band structure?
> Message-ID:
> <CAFDm-q9S4=
> H3jDjsMADTqDjuF6YY85M-aCbmKiSSqZWLyYhX8Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I want to calculate the band structure with the SOC effect. However, after
> setting three variables:
> noncolin=.true.
> lspinorb=.true.
> starting_magnetization(1)=1.0 ! 1.0 is just an example and a non-zero
> number is to break the time-reversal symmetry.
>
> But I always get:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> task # 1
> from punch_bands : error # 1
> incorrect spin_component
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Could someone give me a suggestion? Thanks for your kind help!
>
> Best wishes,
> Zhibin Gao
> Department of Physics
> National University of Singapore
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> ------------------------------
>
> Message: 2
> Date: Fri, 7 Feb 2020 11:14:34 -0500
> From: Chunyi Zhang <tun04379 at temple.edu>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] SCAN0 in qe6.3 6.4 6.5
> Message-ID:
> <CAAc_4fHzzezi7r1_d0d2-UrD2FaC=
> JaW1AWLKNmj+aSavKTW2Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi all,
> I met with some problems when I try to run SCAN0 SCF calculation with
> QE6.3, QE6.4 and QE6.5.
>
> When I use QE6.3 and QE6.4, I get the CRASH information "wrong igcx and/or
> igcc". I noticed, in Modules/funct.f90, when imeta==6 (which is for scan0),
> it call errore('tau_xc', 'wrong igcx and/or igcc', 1). Does it mean that
> QE6.3 and 6.4 can not run SCAN0.
>
> When I use QE6.5, I get an output file tells me that SCAN0 has been turned
> on. But it does not conduct the real EXX calculation.
>
> Could anyone give me some help please?
>
> Attached is my QE6.5 SCAN0 input and output file.
>
> Best Wishes!
> ANNA ZHANG
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> ------------------------------
>
> Message: 3
> Date: Fri, 7 Feb 2020 19:22:43 +0000
> From: "Appleton, Robert J" <rapplet at calstatela.edu>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] Computer Hardware Question
> Message-ID:
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>
> Hello users,
>
> 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.
>
> I encourage all replies and am thankful in advance,
>
> Robert Appleton
> CSULA Condensed Matter Physics
>
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> ------------------------------
>
> Message: 4
> Date: Sat, 8 Feb 2020 10:51:38 +0530
> From: Poonam Kaushik <poonamkaushik40 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] wrong # of atomic wfcs?
> Message-ID:
> <
> CAESGd6k1h7QWiOtEteanpjm5VHicXNv_vTw9-L78Rsh7OVy2Ew at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello All,
> I am trying to produce the Hamiltonian for NiO using wannier_ham.x
> executable. However, I am facing an error
> Wannier orthogonalization failed on k-point 1 with status 1
> Wannier orthogonalization failed on k-point 22 with status 1
> Wannier orthogonalization failed on k-point 66 with status 1
> Wannier orthogonalization failed on k-point 87 with status 1
> i am using below the input file:&inputPP
> prefix='NiO'
> plot_bands = .true.
> form='amulet'
> nwan = 16
> /
> WANNIER_AC
> Wannier# 1 3 18
> atom 1
> d 1 1.0
> Wannier# 2 3 18
> atom 1
> d 2 1.0
> Wannier# 3 3 18
> atom 1
> d 3 1.0
> Wannier# 4 3 18
> atom 1
> d 4 1.0
> Wannier# 5 3 18
> atom 1
> d 5 1.0
> Wannier# 6 3 18
> atom 2
> d 1 1.0
> Wannier# 7 3 18
> atom 2
> d 2 1.0
> Wannier# 8 3 18
> atom 2
> d 3 1.0
> Wannier# 9 3 18
> atom 2
> d 4 1.0
> Wannier# 10 3 18
> atom 2
> d 5 1.0
> Wannier# 11 3 18
> atom 3
> p 1 1.0
> Wannier# 12 3 18
> atom 3
> p 2 1.0
> Wannier# 13 3 18
> atom 3
> p 3 1.0
> Wannier# 14 3 18
> atom 4
> p 1 1.0
> Wannier# 15 3 18
> atom 4
> p 2 1.0
> Wannier# 16 3 18
> atom 4
> p 3 1.0
> Spin#2:
> Wannier# 1 3 18
> atom 1
> d 1 1.0
> Wannier# 2 3 18
> atom 1
> d 2 1.0
> Wannier# 3 3 18
> atom 1
> d 3 1.0
> Wannier# 4 3 18
> atom 1
> d 4 1.0
> Wannier# 5 3 18
> atom 1
> d 5 1.0
> Wannier# 6 3 18
> atom 2
> d 1 1.0
> Wannier# 7 3 18
> atom 2
> d 2 1.0
> Wannier# 8 3 18
> atom 2
> d 3 1.0
> Wannier# 9 3 18
> atom 2
> d 4 1.0
> Wannier# 10 3 18
> atom 2
> d 5 1.0
> Wannier# 11 3 18
> atom 3
> p 1 1.0
> Wannier# 12 3 18
> atom 3
> p 2 1.0
> Wannier# 13 3 18
> atom 3
> p 3 1.0
> Wannier# 14 3 18
> atom 4
> p 1 1.0
> Wannier# 15 3 18
> atom 4
> p 2 1.0
> Wannier# 16 3 18
> atom 4
> p 3 1.0
>
>
> i read the previous messages to correct this error, i converted this input
> file in energy form:
> &inputPP
> prefix='NiO'
> plot_bands = .true.
> form='amulet'
> use_energy_int=.true.
> /
> WANNIER_AC
> Wannier# 1 -7.8 20.7
> atom 1
> d 1 1.0
> Wannier# 2 -7.8 20.7
> atom 1
> d 2 1.0
> Wannier# 3 -7.8 20.7
> atom 1
> d 3 1.0
> Wannier# 4 -7.8 20.7
> atom 1
> d 4 1.0
> Wannier# 5 -7.8 20.7
> atom 1
> d 5 1.0
> Wannier# 6 -7.8 20.7
> atom 2
> d 1 1.0
> Wannier# 7 -7.8 20.7
> atom 2
> d 2 1.0
> Wannier# 8 -7.8 20.7
> atom 2
> d 3 1.0
> Wannier# 9 -7.8 20.7
> atom 2
> d 4 1.0
> Wannier# 10 -7.8 20.7
> atom 2
> d 5 1.0
> Wannier# 11 -7.8 20.7
> atom 3
> p 1 1.0
> Wannier# 12 -7.8 20.7
> atom 3
> p 2 1.0
> Wannier# 13 -7.8 20.7
> atom 3
> p 3 1.0
> Wannier# 14 -7.8 20.7
> atom 4
> p 1 1.0
> Wannier# 15 -7.8 20.7
> atom 4
> p 2 1.0
> Wannier# 16 -7.8 20.7
> atom 4
> p 3 1.0
> Spin#2:
> Wannier# 1 -7.8 20.7
> atom 1
> d 1 1.0
> Wannier# 2 -7.8 20.7
> atom 1
> d 2 1.0
> Wannier# 3 -7.8 20.7
> atom 1
> d 3 1.0
> Wannier# 4 -7.8 20.7
> atom 1
> d 4 1.0
> Wannier# 5 -7.8 20.7
> atom 1
> d 5 1.0
> Wannier# 6 -7.8 20.7
> atom 2
> d 1 1.0
> Wannier# 7 -7.8 20.7
> atom 2
> d 2 1.0
> Wannier# 8 -7.8 20.7
> atom 2
> d 3 1.0
> Wannier# 9 -7.8 20.7
> atom 2
> d 4 1.0
> Wannier# 10 -7.8 20.7
> atom 2
> d 5 1.0
> Wannier# 11 -7.8 20.7
> atom 3
> p 1 1.0
> Wannier# 12 -7.8 20.7
> atom 3
> p 2 1.0
> Wannier# 13 -7.8 20.7
> atom 3
> p 3 1.0
> Wannier# 14 -7.8 20.7
> atom 4
> p 1 1.0
> Wannier# 15 -7.8 20.7
> atom 4
> p 2 1.0
> Wannier# 16 -7.8 20.7
> atom 4
> p 3 1.0
>
> i selected this emin and emax from scf.out file, but after doing this i am
> getting this error:
> Warning: card WANNIER# 1 -7.8 20.7 ignored
> Warning: card ATOM 1 ignored
> Warning: card D 1 1.0 ignored
> Warning: card WANNIER# 2 -7.8 20.7 ignored
> Warning: card ATOM 1 ignored
> Warning: card D 2 1.0 ignored
> Warning: card WANNIER# 3 -7.8 20.7 ignored
> Warning: card ATOM 1 ignored
> Warning: card D 3 1.0 ignored
> Warning: card WANNIER# 4 -7.8 20.7 ignored
> ......................................
> ........................................
> Error in routine wannier_check (1):
> wrong # of atomic wfcs?
>
>
> I don't understand what wrong i am doing. please give your useful
> suggestions.
> Thanks in advance.
>
>
> With regards,
> Poonam
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
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