[QE-users] users Digest, Vol 213, Issue 23
Barsha Pal
barsha.pal at aus.ac.in
Sat Apr 26 12:23:26 CEST 2025
Replying to Dr. Lorenzo Paulatto
Sir as you say that "algorithm fails because the cell constraint does not
allow the cell
pressure to get under the threshold, you may need more vacuum or less
tight constraint." My current c value is 37.789979707283219 Boher. Its an
hexagonal unit cell. What do you suggest should have been the c vale and
convergence criterion.
As you said " but there will be no net magnetization as you are not
breaking the spin symmetry in the initial conditions." To observe that if
my structure is showing magnetic behaviour or spin splitting in the
bandstructure, what should have I given the initial magentization ?
On Sat, Apr 26, 2025 at 3:38 PM <users-request at lists.quantum-espresso.org>
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> Today's Topics:
>
> 1. Incorrect Visualization of Ba?ZrS? Body-Centered Tetragonal
> Structure in XCrySDen from Quantum ESPRESSO Input (Asma Khatun)
> 2. Re: [SPAM] Incorrect Visualization of Ba?ZrS?
> Body-Centered Tetragonal Structure in XCrySDen from Quantum
> ESPRESSO Input (Husak Michal)
> 3. bfgs failed after 25 scf cycles and 23 bfgs steps,
> convergence not achieved (Barsha Pal)
> 4. Re: bfgs failed after 25 scf cycles and 23 bfgs steps,
> convergence not achieved (Lorenzo Paulatto)
> 5. Re: bfgs failed after 25 scf cycles and 23 bfgs steps,
> convergence not achieved (Paolo Giannozzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 25 Apr 2025 22:54:27 +0600
> From: Asma Khatun <asma at tch.hstu.ac.bd>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Incorrect Visualization of Ba?ZrS? Body-Centered
> Tetragonal Structure in XCrySDen from Quantum ESPRESSO Input
> Message-ID:
> <CAOqCWc7sT0x7N=7q=81wOX=+CMeqv8t9BYHP0UTpcwbMDq=
> ucw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Quantum ESPRESSO Community,
>
> I am trying to model the Ba?ZrS? compound with a body-centered tetragonal
> (bct) structure using Quantum ESPRESSO. However, when I visualize the
> structure using XCrySDen from my SCF input file (ba2zrs4.scf.in), the
> crystal does not appear as expected. The atomic positions and symmetry seem
> incorrect even before running any calculation.
> To help identify the issue, I have attached:
>
> a) ba2zrs4.scf.in: My input file used for visualization.
>
> b) unitcell.png: The structure as visualized in XCrySDen.
>
> Could anyone kindly review my input file and advise if there is any mistake
> in the lattice vectors, atomic positions, or crystal symmetry definition?
> Any help would be sincerely appreciated.
>
> Thank you very much for your time and support.
>
> Best regards,
> Mst. Asma Khatun
> PhD Fellow, Department of Physics
> University of Rajshahi, Bangladesh
>
> whatsapp: +8801723674001
>
> e-mail: asma at tch.hstu.ac.bd
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> ------------------------------
>
> Message: 2
> Date: Fri, 25 Apr 2025 21:37:19 +0000
> From: Husak Michal <Michal.Husak at vscht.cz>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] [SPAM] Incorrect Visualization of Ba?ZrS?
> Body-Centered Tetragonal Structure in XCrySDen from Quantum
> ESPRESSO
> Input
> Message-ID: <8d53e7a0da3b4123b2ad4d19ef2e482a at vscht.cz>
> Content-Type: text/plain; charset="euc-kr"
>
> Can you supply a CIF file with space group, so we can see what you expect ?
> Can you check the CIF yourself by e.g. Mercury ?
> Automatic conversion from CIF is most reliable method for most DFT programs
> input creation ...
>
> Michal
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of Asma
> Khatun <asma at tch.hstu.ac.bd>
> Sent: Friday, April 25, 2025 6:54:27 PM
> To: users at lists.quantum-espresso.org
> Subject: [SPAM] [QE-users] Incorrect Visualization of Ba?ZrS?
> Body-Centered Tetragonal Structure in XCrySDen from Quantum ESPRESSO Input
>
>
> Dear Quantum ESPRESSO Community,
>
> I am trying to model the Ba?ZrS? compound with a body-centered tetragonal
> (bct) structure using Quantum ESPRESSO. However, when I visualize the
> structure using XCrySDen from my SCF input file (ba2zrs4.scf.in<
> http://ba2zrs4.scf.in>), the crystal does not appear as expected. The
> atomic positions and symmetry seem incorrect even before running any
> calculation.
> To help identify the issue, I have attached:
>
> a) ba2zrs4.scf.in<http://ba2zrs4.scf.in>: My input file used for
> visualization.
>
> b) unitcell.png: The structure as visualized in XCrySDen.
>
> Could anyone kindly review my input file and advise if there is any
> mistake in the lattice vectors, atomic positions, or crystal symmetry
> definition? Any help would be sincerely appreciated.
>
> Thank you very much for your time and support.
>
> Best regards,
> Mst. Asma Khatun
> PhD Fellow, Department of Physics
> University of Rajshahi, Bangladesh
>
> whatsapp: +8801723674001
>
> e-mail: asma at tch.hstu.ac.bd<mailto:asma at tch.hstu.ac.bd>
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> ------------------------------
>
> Message: 3
> Date: Sat, 26 Apr 2025 13:32:46 +0530
> From: Barsha Pal <barsha.pal at aus.ac.in>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] bfgs failed after 25 scf cycles and 23 bfgs steps,
> convergence not achieved
> Message-ID:
> <
> CAE7kQ+xT+XPHU2hWUzucAg2pU3wZgZidc-z-A0fAHCn996X9wQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> The error I have got is:
>
> Message from routine bfgs:
> history already reset at previous step: exiting
> Energy error = 3.4E-09 Ry
> Gradient error = 4.0E-05 Ry/Bohr
> Cell gradient error = 2.8E-03 kbar
>
> bfgs failed after 25 scf cycles and 23 bfgs steps, convergence not
> achieved
> (criteria: energy < 1.0E-06 Ry, force < 1.0E-05 Ry/Bohr, cell <
> 5.0E-03 kbar)
>
> End of BFGS Geometry Optimization
>
> Final enthalpy = - ** Ry
>
> File ./vc/g.bfgs deleted, as requested
> Begin final coordinates
> new unit-cell volume = ** a.u.^3 ( **Ang^3 )
> density = ** g/cm^3
>
> CELL_PARAMETERS (alat= )
>
>
> ATOMIC_POSITIONS (crystal)
>
> End final coordinates
> ---------
>
> I get this message for a spin orbit coupling calculations, I had used all
> relativistic pseudos. Input file description is as follows:
>
>
> &CONTROL
> calculation = "vc-relax"
> etot_conv_thr = 1.00e-06
> forc_conv_thr = 1.00e-05
> nstep = 100
> outdir = "./vc"
> prefix = "g"
> pseudo_dir = "./"
> verbosity = "high"
> /
>
> &SYSTEM
> celldm(1) =
> degauss = 0.000735
> ecutrho = 440
> ecutwfc = 110
> ibrav = 0
> nat =
> ntyp = 2
> occupations = "smearing"
> smearing = "gaussian"
> starting_magnetization(1) = 0.00000
> starting_magnetization(2) = 1.00000
> noncolin = .true.
> lspinorb = .true.
> /
>
> &ELECTRONS
> conv_thr = 1.00000e-08
> electron_maxstep = 200
> mixing_beta = 7.00000e-01
> /
>
> &IONS
> ion_dynamics = "bfgs"
> /
>
> &CELL
> cell_dofree = "2Dxy"
> cell_dynamics = "bfgs"
> press = 0.00000e+00
> press_conv_thr = 5.00000e-03
> /
>
> K_POINTS {automatic}
> 8 8 1 0 0 0
>
> CELL_PARAMETERS {alat}
>
>
> ATOMIC_SPECIES
> A ******* A.upf !using norm-conserving and full relativistic
> with pbe
> B ******* B.upf !using norm-conserving and full relativistic
> with pbe
>
> ATOMIC_POSITIONS {crystal}
>
>
> What should I do next for optimization to be converged?
> Also, please provide some guidelines for applying the magnetization value.
> How much should it be used?
> If I have two types of atoms and put zero for starting_magnetization for
> both, how is it taken? If magnetization is given for one type of atom then
> how is it calculated? And if startine_magnetization is given for both, then
> what does the code consider?
>
>
> Thank you.
> Ashley Cooper
> Phd
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> ------------------------------
>
> Message: 4
> Date: Sat, 26 Apr 2025 10:27:54 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at cnrs.fr>
> To: <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] bfgs failed after 25 scf cycles and 23 bfgs
> steps, convergence not achieved
> Message-ID: <01e45f58-dd29-4b2b-94d5-833dc37403d1 at cnrs.fr>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> > ? ? cell_dofree ? ?= "2Dxy"
>
> Hello Barsha,
>
> you give very little detail about your system, but I would guess that
> the algorithm fails because the cell constraint does not allow the cell
> pressure to get under the threshold, you may need more vacuum or less
> tight constraint.
>
> /If I have two types of atoms?and put zero for starting_magnetization
> for both, how is it taken? If magnetization is given for one type of
> atom then how is it calculated? And if startine_magnetization is given
> for both, then what does the code consider?/
>
> Because you have set lspinorb and noncolin=.true., the calculation will
> include spin-orbit coupling (if at least one of your pseudopotentials is
> full relativistic), but there will be no net magnetization as you are
> not breaking the spin symmetry in the initial conditions.
> hth
>
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Universit?
> phone: +33 (0)1 442 79822 / telegram: lpaulatto
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 <https://anharmonic.github.io/23-24/423> B115, 4 place Jussieu
> 75252 Paris CX 05
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> ------------------------------
>
> Message: 5
> Date: Sat, 26 Apr 2025 10:31:02 +0200
> From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
> Barsha Pal <barsha.pal at aus.ac.in>
> Subject: Re: [QE-users] bfgs failed after 25 scf cycles and 23 bfgs
> steps, convergence not achieved
> Message-ID: <c96cece2-4179-4802-b19c-007e1757d797 at uniud.it>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> On 26/04/2025 10:02, Barsha Pal wrote:
>
> > ? ? ?Energy error ? ? ? ? ? ?= ? ? ?3.4E-09 Ry
> > ? ? ?Gradient error ? ? ? ? ?= ? ? ?4.0E-05 Ry/Bohr
> > ? ? ?Cell gradient error ? ? = ? ? ?2.8E-03 kbar
>
> these values are already exceedingly small. There is no point in pushing
> the optimization further in my opinion.
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
>
>
>
> ------------------------------
>
> Subject: Digest Footer
>
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> ------------------------------
>
> End of users Digest, Vol 213, Issue 23
> **************************************
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