[QE-users] Error in routine cdiaghg problems computing cholesky (Lucian D. Filip)
Anish Das
anishdas39 at gmail.com
Tue Nov 9 14:15:37 CET 2021
Dear Dr. Lucian
If your structure is correct (atoms don't overlap) then use "pw.x -ndiag 1
<input> output. This will use serial algorithm for diagonalization, slower
but will not fail
On Tue, 9 Nov, 2021, 4:30 PM , <users-request at lists.quantum-espresso.org>
wrote:
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> 1. Error in routine cdiaghg problems computing cholesky
> (Lucian D. Filip)
> 2. Re: [QE-developers] Inquiry: Quantum Espresso (Nicola Marzari)
> 3. Re: occupation in biological molecules and band gap (Jos? Xavier)
> 4. Re: [QE-developers] Inquiry: Quantum Espresso (Otani Minoru)
> 5. Convergence NOT achieved after 500 iterations: stopping!
> (Ola Starkolis)
> 6. vc-relax : convergence not achieved after 100 iterations.
> (anita gemmy)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 8 Nov 2021 13:15:29 +0200
> From: "Lucian D. Filip" <lucian.filip at infim.ro>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Error in routine cdiaghg problems computing
> cholesky
> Message-ID: <746a64fb-6faf-4dcf-5ea8-5e9053db3a77 at infim.ro>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
> Hello all,
>
> I am trying to relax a super-cell structure of SRO/PTO/STO/SRO. There
> are 3 unit cells of SRO, 7 of PTO, 3 of STO and finally 3 of SRO. The
> supercell is therfore 1x1x(3+7+3+3=16). All starts well and after a
> number of scf cycles the calculation stops with the following error:
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> ???? Error in routine? cdiaghg (865):
> ????? problems computing cholesky
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> No other message is given. The relaxation seems to be converging nicely
> as you can see from the following figures:
>
> Total energy ?? ??? ??? Accuracy??? Total force??? Number of
> iterations/scf cycle
>
> -5593.98157650???? 3.2E-09???? 2.673306????? 69
> -5594.50888791???? 7.5E-09???? 0.503558????? 84
> -5594.60517455???? 5.8E-09???? 0.219517????? 93
> -5594.64685855???? 6.1E-09???? 0.154606????? 83
> -5594.67616742???? 7.2E-09???? 0.142321????? 53
> -5594.70653730???? 0.00054089???? 0.127041????? 100
> -5594.71357176???? 3.1E-09???? 0.204797????? 73
> -5594.72991135???? 4.3E-09???? 0.084307????? 96
> -5594.73261617???? 2.8E-09???? 0.087328????? 67
> -5594.73882473???? 2.3E-09???? 0.065663????? 69
>
> As you can see the energy seems to be heading in the right direction, so
> are the forces, yet the calculation stops.
>
> I am using norm conserving pseudo potentials from Pseudo Dojo and I have
> checked the structure with xcrysden to see if there are any issues with it.
>
> I have run this calculation with a decreasing number of cores using the
> following command:
>
> mpirun -np $n pw.x -nk 6 < input.in > input.out, where n was 156, 120
> and 108. There are 6 k points for this structure and I am using a
> multiple of 6 for the number of cores.
>
> First I started with 4 nodes and 156 cores (ended with this error), then
> 3 nodes with 120 cores (same error) then 3 nodes with 108 cores (current
> case, same error). I am submitting below the input file for inspection
> and my question is: what is causing this error?
>
> I am using Quantum Espresso 6.6 with intel 2020a compiler and ELPA.
>
> &control
> ?calculation???????? = 'vc-relax'
> ?restart_mode??????? = 'from_scratch'
> ?prefix????????????? = 'sro-pto-sto-sro'
> ?tstress???????????? = .true.
> ?tprnfor???????????? = .true.
> ?etot_conv_thr?????? = 1.e-4
> ?forc_conv_thr?????? = 1.e-3
> ?verbosity?????????? = 'high'
> ?pseudo_dir????????? = '../pp/'
> ?outdir????????????? = 'sro-pto-sto-sro'
>
> ?nstep?????????????? = 500
> /
>
> &system
> ?ibrav?????????????? = 6
> ?celldm(1)?????????? = 7.379379985483
> ?celldm(3)?????????? = 17.192530948
> ?nat???????????????? = 80
> ?ntyp??????????????? = 5
> ?ecutwfc???????????? = 75.
> ?ecutrho???????????? = 450.
>
> ?occupations???????? = 'smearing'
> ?degauss???????????? = 0.04
> ?smearing??????????? = 'cold'
> /
>
> &electrons
> ?diagonalization???? = 'david'
> ?diago_david_ndim??? = 4
> ?mixing_mode???????? = 'plain'
> ?mixing_beta???????? = 0.05
> ?conv_thr??????????? = 1.e-8
>
> ?scf_must_converge?? = .false.
> ?electron_maxstep??? = 100
> /
>
> &ions
> ?ion_dynamics??????? = 'bfgs'
> ?bfgs_ndim?????????? = 3
> /
>
> &cell
> ?cell_dynamics??????? = 'bfgs'
> ?cell_dofree????????? = 'z'
> /
>
> ATOMIC_SPECIES
> ?Pb? 207.2?? Pb.upf
> ?Ti?? 47.867 Ti.upf
> ?Sr?? 87.62? Sr.upf
> ?O??? 15.999? O.upf
> ?Ru? 101.07? Ru.upf
>
> ATOMIC_POSITIONS {angstrom}
> Sr? 0.00000000000000??? 0.00000000000000??? 0.00000000000
> O?? 1.95250000000000??? 1.95250000000000??? 0.00000000000
> Ru? 1.95250000000000??? 1.95250000000000??? 1.95250000000
> O?? 0.00000000000000??? 1.95250000000000??? 1.95250000000
> O?? 1.95250000000000??? 0.00000000000000??? 1.95250000000
> Sr? 0.00000000000000??? 0.00000000000000??? 3.90500000000
> O?? 1.95250000000000??? 1.95250000000000??? 3.90500000000
> Ru? 1.95250000000000??? 1.95250000000000??? 5.85750000000
> O?? 0.00000000000000??? 1.95250000000000??? 5.85750000000
> O?? 1.95250000000000??? 0.00000000000000??? 5.85750000000
> Sr? 0.00000000000000??? 0.00000000000000??? 7.81000000000
> O?? 1.95250000000000??? 1.95250000000000??? 7.81000000000
> Ru? 1.95250000000000??? 1.95250000000000??? 9.76250000000
> O?? 0.00000000000000??? 1.95250000000000??? 9.76250000000
> O?? 1.95250000000000??? 0.00000000000000??? 9.76250000000
> Pb? 0.00000000000000??? 0.00000000000000??? 11.8821901575
> O?? 1.95250000000000??? 1.95250000000000??? 11.0772195980
> Ti? 1.95250000000000??? 1.95250000000000??? 13.9085496586
> O?? 0.00000000000000??? 1.95250000000000??? 13.4450873078
> O?? 1.95250000000000??? 0.00000000000000??? 13.4450873078
> Pb? 0.00000000000000??? 0.00000000000000??? 16.4524520649
> O?? 1.95250000000000??? 1.95250000000000??? 15.6474815054
> Ti? 1.95250000000000??? 1.95250000000000??? 18.4788115660
> O?? 0.00000000000000??? 1.95250000000000??? 18.0153492152
> O?? 1.95250000000000??? 0.00000000000000??? 18.0153492152
> Pb? 0.00000000000000??? 0.00000000000000??? 21.0227139723
> O?? 1.95250000000000??? 1.95250000000000??? 20.2177434128
> Ti? 1.95250000000000??? 1.95250000000000??? 23.0490734734
> O?? 0.00000000000000??? 1.95250000000000??? 22.5856111227
> O?? 1.95250000000000??? 0.00000000000000??? 22.5856111227
> Pb? 0.00000000000000??? 0.00000000000000??? 25.5929758797
> O?? 1.95250000000000??? 1.95250000000000??? 24.7880053203
> Ti? 1.95250000000000??? 1.95250000000000??? 27.6193353808
> O?? 0.00000000000000??? 1.95250000000000??? 27.1558730301
> O?? 1.95250000000000??? 0.00000000000000??? 27.1558730301
> Pb? 0.00000000000000??? 0.00000000000000??? 30.1632377871
> O?? 1.95250000000000??? 1.95250000000000??? 29.3582672277
> Ti? 1.95250000000000??? 1.95250000000000??? 32.1895972882
> O?? 0.00000000000000??? 1.95250000000000??? 31.7261349375
> O?? 1.95250000000000??? 0.00000000000000??? 31.7261349375
> Pb? 0.00000000000000??? 0.00000000000000??? 34.7334996946
> O?? 1.95250000000000??? 1.95250000000000??? 33.9285291351
> Ti? 1.95250000000000??? 1.95250000000000??? 36.7598591957
> O?? 0.00000000000000??? 1.95250000000000??? 36.2963968449
> O?? 1.95250000000000??? 0.00000000000000??? 36.2963968449
> Pb? 0.00000000000000??? 0.00000000000000??? 39.3037616020
> O?? 1.95250000000000??? 1.95250000000000??? 38.4987910425
> Ti? 1.95250000000000??? 1.95250000000000??? 41.3301211031
> O?? 0.00000000000000??? 1.95250000000000??? 40.8666587523
> O?? 1.95250000000000??? 0.00000000000000??? 40.8666587523
> Sr? 0.00000000000000??? 0.00000000000000??? 43.7068333519
> O?? 1.95250000000000??? 1.95250000000000??? 43.7068333519
> Ti? 1.95250000000000??? 1.95250000000000??? 45.6593333519
> O?? 0.00000000000000??? 1.95250000000000??? 45.6593333519
> O?? 1.95250000000000??? 0.00000000000000??? 45.6593333519
> Sr? 0.00000000000000??? 0.00000000000000??? 47.6118333519
> O?? 1.95250000000000??? 1.95250000000000??? 47.6118333519
> Ti? 1.95250000000000??? 1.95250000000000??? 49.5643333519
> O?? 0.00000000000000??? 1.95250000000000??? 49.5643333519
> O?? 1.95250000000000??? 0.00000000000000??? 49.5643333519
> Sr? 0.00000000000000??? 0.00000000000000??? 51.5168333519
> O?? 1.95250000000000??? 1.95250000000000??? 51.5168333519
> Ti? 1.95250000000000??? 1.95250000000000??? 53.4693333519
> O?? 0.00000000000000??? 1.95250000000000??? 53.4693333519
> O?? 1.95250000000000??? 0.00000000000000??? 53.4693333519
> Sr? 0.00000000000000??? 0.00000000000000??? 55.4218333519
> O?? 1.95250000000000??? 1.95250000000000??? 55.4218333519
> Ru? 1.95250000000000??? 1.95250000000000??? 57.3743333519
> O?? 0.00000000000000??? 1.95250000000000??? 57.3743333519
> O?? 1.95250000000000??? 0.00000000000000??? 57.3743333519
> Sr? 0.00000000000000??? 0.00000000000000??? 59.3268333519
> O?? 1.95250000000000??? 1.95250000000000??? 59.3268333519
> Ru? 1.95250000000000??? 1.95250000000000??? 61.2793333519
> O?? 0.00000000000000??? 1.95250000000000??? 61.2793333519
> O?? 1.95250000000000??? 0.00000000000000??? 61.2793333519
> Sr? 0.00000000000000??? 0.00000000000000??? 63.2318333519
> O?? 1.95250000000000??? 1.95250000000000??? 63.2318333519
> Ru? 1.95250000000000??? 1.95250000000000??? 65.1843333519
> O?? 0.00000000000000??? 1.95250000000000??? 65.1843333519
> O?? 1.95250000000000??? 0.00000000000000??? 65.1843333519
>
> K_POINTS {automatic}
> ?4 4 1 0 0 0
>
> Regards,
>
>
> Lucian
>
> --
> Dr. Lucian Dragos Filip
> National Institute of Materials Physics
> Atomistilor str. 405A
> PO Box MG. 7
> Magurele, 077125
> Bucharest, Romania
> E-mail: lucian.filip at infim.ro
> Website:?http://lucianfilip.wordpress.com
>
>
>
> ------------------------------
>
> Message: 2
> Date: Tue, 9 Nov 2021 00:15:13 +0100
> From: Nicola Marzari <nicola.marzari at epfl.ch>
> To: developers at lists.quantum-espresso.org, Galina Galina
> <galina.durant at gmail.com>, Quantum Espresso users Forum
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] [QE-developers] Inquiry: Quantum Espresso
> Message-ID: <22d97ece-7bc3-8b8f-bfd0-dca02d0f15f0 at epfl.ch>
> Content-Type: text/plain; charset=UTF-8; format=flowed
>
>
>
> Dear Galina,
>
>
> ENVIRON (http://www.quantum-environ.org) is a fairly comprehensive
> approach for Quantum ESPRESSO simulations in the presence of an implicit
> solvent and an electrolyte.
>
> nicola
>
>
> On 08/11/2021 18:53, Galina Galina wrote:
> > Dear Quantum Espresso,
> >
> > Would you please let me know whether your package has a 3D-RISM-SCF
> > module (freeware) that we would use for quantum chemistry calculations
> > of CO2+H2 reduction reaction on nanocatalysts in dense solvent /
> solutions?
> > If not, are you planning to implement it in the near future?
> >
> > Thank you,
> >
> > Galina
> >
> > _______________________________________________
> > developers mailing list
> > developers at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/developers
> >
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, SNSF
> Head, Laboratory for Materials Simulations, Paul Scherrer Institut
> Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
>
>
> ------------------------------
>
> Message: 3
> Date: Tue, 9 Nov 2021 00:16:25 +0000 (UTC)
> From: Jos? Xavier <jxln_karate at yahoo.com.br>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>,
> Kazume NISHIDATE <nisidate at iwate-u.ac.jp>
> Subject: Re: [QE-users] occupation in biological molecules and band
> gap
> Message-ID: <182122866.1636316.1636416985820 at mail.yahoo.com>
> Content-Type: text/plain; charset=UTF-8
>
> Dear,
>
> Thank you for your advice.
>
> Yes. I followed some tutorials that I found on the internet, most of them
> used Silicon and Graphene.
>
> Best wishes.
> Jos? Xavier
>
>
>
>
>
>
> Em quinta-feira, 4 de novembro de 2021 22:57:55 BRT, Kazume NISHIDATE <
> nisidate at iwate-u.ac.jp> escreveu:
>
>
>
>
>
>
>
> > So, a new calculation of the bandgap was performed with HSE to obtain
> > the difference between Egap HSE and Egap PBE.
>
> Ok, they used the 'scissor' operator to correct the PBE
> dielectric?constant.
>
> > If I remember the explanation, this value is added in the optical
> > results to push all the results obtained with PBE toward the value
> > that could be found using the HSE functional.
>
> And they concluded that the correction was small despite the
> underestimation tendency of the E_g_PBE (left column, p4).
>
> > What do you suggest to me? What value should I use instead of the
> > 2x2x2?
>
> The 2x2x2 k-mesh must be used for the 'scf' calculation.? And then you?
> should try to evaluate the band structure along the specific k-point
> path with the 'bands' (non-scf) calculation. This is the procedure they
> used to evaluate the bands.
>
> Have you ever done a band structure calculation of simple
> semiconductor crystal??You should once try to draw a band structure?
> of Si (diamond?structure) so that you can understand the procedure.
>
>
>
> best regards
> kazume NISHIDATE
> ???????
>
> nisidate at iwate-u.ac.jp
> kazume.nishidate at gmail.com
>
>
> 2021?11?5?(?) 9:23 Jos? Xavier <jxln_karate at yahoo.com.br>:
> > Dear,
> > About the 'scissor', it was used because a reviewer asked to also
> perform the calculations with a hybrid functional. So, a new calculation of
> the bandgap was performed with HSE to obtain the difference between Egap
> HSE and Egap PBE. If I remember the explanation, this value is added in the
> optical results to push all the results obtained with PBE toward the value
> that could be found using the HSE functional. So, 3.8 eV is the bandgap
> with PBE, while the HSE result is 4.7 eV.
> >
> >>In other wards, you should correctly plot the band structure along
> typical k-points to
> > find the 'reasonable' band gaps.
> >
> > What do you suggest to me? What value should I use instead of the 2x2x2?
> >
> >
> > Best Wishes
> > Jos? Xavier
> >
> > Em quinta-feira, 4 de novembro de 2021 07:27:48 BRT, Kazume NISHIDATE <
> nisidate at iwate-u.ac.jp> escreveu:
> >
> >
> >
> >
> >
> > Dear Stefano:
> >> For isolated molecules, smearing helps dumping the convergence
> >> oscillations arising from HOMO-LUMO level crossings.
> >
> > I did not know it.
> > Thank you for the information.
> >
> >
> > Dear Jos? Xavier,
> >> The band gap for Dopamine was 3.8 eV, and the other papers published
> >> ?by them showed values between 3-5 eV. That is why I have asked
> >
> > According to the paper you mentioned, they utlized the 'scissor'
> > correction on the band gap,
> >
> > ?E_g_scissor = E_g_HSE - E_g_PBE
> >
> > This should be the possible reason of the discrepancies.
> >
> > It is somewhat empirical way, but surprisingly, it looks me work for some
> > transition oxide materials, according to their paper. As far as I know,
> > the 'scissor' method is not well recognized in the DFT community.
> > #This is the first time I have ever heard of.
> >
> > And there is one other point. The valence band maximum (VBM), which
> > corresponds to the HOMO, is located at the Y point in the BZ (see
> > Fig.2 of the paper).? To estimate correctly the gap from the DOS
> > analysis, it must include the contribution from the Y point.? The
> > 2x2x2 mesh you mentioned is apparently insufficient.? In other wards,
> > you should correctly plot the band structure along typical k-points to
> > find the 'reasonable' band gaps.
> >
> >
> >
> > best regards
> > kazume NISHIDATE
> > ???????
> >
> > nisidate at iwate-u.ac.jp
> > kazume.nishidate at gmail.com
> >
> >
> >
> >
>
>
> ------------------------------
>
> Message: 4
> Date: Tue, 9 Nov 2021 09:33:42 +0900
> From: Otani Minoru <otani at ccs.tsukuba.ac.jp>
> To: General discussion list for Quantum ESPRESSO developers
> <developers at lists.quantum-espresso.org>
> Cc: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] [QE-developers] Inquiry: Quantum Espresso
> Message-ID: <572F8E8C-A7B5-4A2F-8181-F6B7AEB704C2 at ccs.tsukuba.ac.jp>
> Content-Type: text/plain; charset=utf-8
>
> Dear Galina,
>
> 3D-RISM-SCF has already implemented into the Quantum ESPRESSO package. You
> can find the code in the following site:
> https://www2.ccs.tsukuba.ac.jp/public/otani/en/programs.html
>
> You can also find the detail description of the method in "
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.115429?
>
> Best regards,
> Minoru
>
>
> --------------------------------------------------------------------------------------------------------
> Minoru Otani, Ph.D., Professor
> Center for Computational Sciences and Faculty of Pure and Applied
> Sciences,
> University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
> TEL: +81-29-853-4273
> FAX: +81-29-853-6406
> E-mail: otani at ccs.tsukuba.ac.jp
> Web: https://www2.ccs.tsukuba.ac.jp/public/otani/
>
> --------------------------------------------------------------------------------------------------------
>
>
> > On Nov 9, 2021, at 2:53, Galina Galina <galina.durant at gmail.com> wrote:
> >
> > Dear Quantum Espresso,
> >
> > Would you please let me know whether your package has a 3D-RISM-SCF
> module (freeware) that we would use for quantum chemistry calculations of
> CO2+H2 reduction reaction on nanocatalysts in dense solvent / solutions?
> > If not, are you planning to implement it in the near future?
> >
> > Thank you,
> >
> > Galina
> > _______________________________________________
> > developers mailing list
> > developers at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/developers
>
>
>
> ------------------------------
>
> Message: 5
> Date: Tue, 9 Nov 2021 11:12:24 +0500
> From: Ola Starkolis <qmpotential at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Convergence NOT achieved after 500 iterations:
> stopping!
> Message-ID:
> <
> CAGWOR1FMBjXD4kkNs0aV5M+FPgYce3HpBP-4marY1igdyeA_yg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thank you so much for your previous help!
> Unfortunately, I can not understand why my calculations are
> not converged after 500 iterations. I would appreciate any suggestions.
>
> Here is the input file:
> &SYSTEM
> a = 1.71960e+01
> c = 2.86600e+00
> degauss = 1.00000e-02
> ecutrho = 2.25000e+02
> ecutwfc = 2.50000e+01
> ibrav = 6
> nat = 72
> nspin = 2
> ntyp = 1
> occupations = "smearing"
> smearing = "gaussian"
> starting_magnetization(1) = 2.00000e-01
> /
>
> &ELECTRONS
> conv_thr = 1.00000e-06
> mixing_beta = 4.00000e-01
> startingpot = "atomic"
> startingwfc = "atomic+random"
> electron_maxstep = 500
> /
>
> K_POINTS {automatic}
> 1 1 4 0 0 0
>
> ATOMIC_SPECIES
> Fe 55.84500 Fe.pbe-nd-rrkjus.UPF
>
> Here is the output file:
>
> total cpu time spent up to now is 25320.4 secs
>
> total energy = -4014.43273438 Ry
> Harris-Foulkes estimate = -4019.03976660 Ry
> estimated scf accuracy < 107.80953677 Ry
>
> total magnetization = 116.00 Bohr mag/cell
> absolute magnetization = 126.27 Bohr mag/cell
>
> End of self-consistent calculation
>
> convergence NOT achieved after 500 iterations: stopping
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> ------------------------------
>
> Message: 6
> Date: Tue, 9 Nov 2021 12:08:20 +0530
> From: anita gemmy <anitagemmy1000 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] vc-relax : convergence not achieved after 100
> iterations.
> Message-ID:
> <
> CAH_Xegd-eA0xJtMPfYfD-dn0s37Z_KhNpDB2P6QYBFnYB_jYaw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear QE users,
> I was doing a vc-relax calculation for monolayer VI3 supercell. Given
> below is my input script. The output file says convergence NOT achieved
> after 100 iterations. The mixing_mode = 'loacal-TF', since the system is
> monolayer and mixing_beta = 0.2. Still the output file says not converged.
> What could be the problem ?
>
> &CONTROL
> calculation = 'vc-relax'
> restart_mode ='from_scratch'
> prefix = 'vi3'
> disk_io = 'none'
> outdir = './outdir'
> pseudo_dir = '/pfs/home/pati/Anita/VX3/PP/'
> !nstep = 2000
> /
>
> &SYSTEM
> ibrav=0
> nat =16
> ntyp =2
> ecutwfc = 60
> !ecutrho = 200
> !nbnd=30
> occupations='smearing'
> smearing= 'gaussian'
> degauss = 0.05
> /
>
> &ELECTRONS
> electron_maxstep= 200
> conv_thr = 1e-8
> mixing_beta = 0.2
> mixing_mode= 'local-TF'
> /
>
> &IONS
> /
>
> &CELL
> !press = 0.0
> /
>
> ATOMIC_SPECIES
> V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF
> I 126.90447 I.pbe-n-kjpaw_psl.1.0.0.UPF
>
> CELL_PARAMETERS {angstrom}
> 12.1847667694 0.0000000000 0.0000000000
> -3.0461916924 5.2761587807 0.0000000000
> 0.0000000000 0.0000000000 19.6466827393
>
> ATOMIC_POSITIONS (angstrom)
> V 0.000000 3.517439 6.548881
> V 6.092383 3.517439 6.548881
> V 0.000000 0.000000 6.548907
> V 6.092383 0.000000 6.548907
> I -1.953830 3.650973 5.189292
> I 4.138553 3.650973 5.189292
> I 0.861271 1.758605 5.189292
> I 6.953654 1.758605 5.189292
> I 1.953632 3.650859 7.908497
> I 8.046015 3.650859 7.908497
> I -0.861271 1.758834 7.908497
> I 5.231112 1.758834 7.908497
> I 1.953831 -0.133535 7.908497
> I 10.231134 -0.133420 5.189292
> I 4.138751 -0.133420 5.189292
> I 8.046214 -0.133535 7.908497
>
> K_POINTS (automatic)
> 8 4 1 0 0 0
>
>
> Thanking you
> Sincereley
> Anita Gemmy
> TSU, JNCASR
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