[QE-users] Convergence issue with the mbJ TB09 functional
Banhi Chatterjee
Banhi.Chatterjee at ijs.si
Tue Jul 12 13:55:04 CEST 2022
Dear Fabrizio,
Thanks a lot for the file. I shall upgrade to newer qe versions.
Regards
Banhi
On 2022-07-12 12:00, users-request at lists.quantum-espresso.org wrote:
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> Today's Topics:
>
> 1. Convergence issue with the mbJ TB09 functional (Banhi Chatterjee)
> 2. Regarding dos under the application of transverse electric
> field (Satyasiban Dash ph19d005)
> 3. Re: Convergence issue with the mbJ TB09 functional
> (Fabrizio Ferrari Ruffino)
> 4. Re: Alpha_mix not resolving ph.x convergence failure
> (Jessica Johnson)
> 5. difference in lattice parameters with USPP and ONCV NC PPs
> (Jos? Xavier)
> 6. Re: Proper scf input file for study SOC effect on magnetic
> insulator (Nuttachai Jutong)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 11 Jul 2022 16:45:25 +0200
> From: Banhi Chatterjee <Banhi.Chatterjee at ijs.si>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Convergence issue with the mbJ TB09 functional
> Message-ID: <d6c1d1ba2034ea21ad8e3e95666913d2 at ijs.si>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear uses and developers,
>
> I am trying to run a calculation (with QE v 6.7 ) with the mbJ
> functional using the following input:
>
> &SYSTEM
> degauss = 1.0049585400d-02
> ecutrho = 6.0000000000d+02
> ecutwfc = 6.0000000000d+01
> ibrav = 0
> nat = 16
> nosym = .false.
> ntyp = 3
> occupations = 'smearing'
> smearing = 'm-v'
> input_dft = 'tb09'
> /
>
> However, I end up with the error:
>
> Error in routine cdiaghg (121):
> eigenvectors failed to converge
>
> The calculation converges with the vDW functional.
>
> I have seen a discussion on a similar issue in the following post.
>
> https://lists.quantum-espresso.org/pipermail/users/2019-November/043591.html
>
>
> However, the solution as suggested by Fabrizio: "
>
> I added some lines in the attached file 'Modules/xc_mgga_drivers.f90'
> so
> that, by replacing it with the original one, you should be able to set
> the
> c parameter in tb09."
>
> I cannot find the attached file to proceed with this anymore. I would
> appreciate any help on this issue.
>
> Regards
> Banhi
>
> --
> Dr. Banhi Chatterjee
> Post-doctoral researcher
> Jozef stefan Institute, Ljubljana, Slovenia
> e-mail: Banhi.Chatterjee at ijs.si
> banhiphy at gmail.com
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> ------------------------------
>
> Message: 2
> Date: Mon, 11 Jul 2022 20:18:55 +0530
> From: Satyasiban Dash ph19d005 <ph19d005 at smail.iitm.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Regarding dos under the application of transverse
> electric field
> Message-ID:
> <CAK6DtVCW--edJTks38dGGKFXiCMY2pcep5zQOis4yL3eaop0Vg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Users,
> I am trying to study the variation of density of states of a slab model
> with the application of an electric field. When I calculated PDOS and
> DOS
> with the field I get the variation but the whole dos is shifting by
> some
> amount even after subtracting fermi energy. Is it okay if there is
> shift
> throughout the dos even after subtracting fermi energy both the case?
>
> Thank You.
> Satya
> PhD Scholar
> IIT Madras
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> ------------------------------
>
> Message: 3
> Date: Mon, 11 Jul 2022 15:02:20 +0000
> From: Fabrizio Ferrari Ruffino <faferrar at sissa.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Convergence issue with the mbJ TB09 functional
> Message-ID:
> <VI1PR07MB5757C2B17F28094360A2279FA5879 at VI1PR07MB5757.eurprd07.prod.outlook.com>
>
> Content-Type: text/plain; charset="us-ascii"
>
> Dear Banhi,
> this is the file you were looking for. However, I strongly suggest you
> to get a newer (ideally the latest) QE release, since there have been
> a lot of changes in the dft part since v6.7, including the management
> of the libxc external parameters which now should be simpler (you can
> have a look at the libxc section in the user_guide).
>
> Cheers,
> Fabrizio
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Banhi Chatterjee <Banhi.Chatterjee at ijs.si>
> Sent: Monday, July 11, 2022 4:45 PM
> To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Subject: [QE-users] Convergence issue with the mbJ TB09 functional
>
>
> Dear uses and developers,
>
> I am trying to run a calculation (with QE v 6.7 ) with the mbJ
> functional using the following input:
>
> &SYSTEM
> degauss = 1.0049585400d-02
> ecutrho = 6.0000000000d+02
> ecutwfc = 6.0000000000d+01
> ibrav = 0
> nat = 16
> nosym = .false.
> ntyp = 3
> occupations = 'smearing'
> smearing = 'm-v'
> input_dft = 'tb09'
> /
>
> However, I end up with the error:
>
> Error in routine cdiaghg (121):
> eigenvectors failed to converge
>
> The calculation converges with the vDW functional.
>
> I have seen a discussion on a similar issue in the following post.
>
> https://lists.quantum-espresso.org/pipermail/users/2019-November/043591.html
>
> However, the solution as suggested by Fabrizio: "
>
> I added some lines in the attached file 'Modules/xc_mgga_drivers.f90'
> so
> that, by replacing it with the original one, you should be able to set
> the
> c parameter in tb09."
>
> I cannot find the attached file to proceed with this anymore. I would
> appreciate any help on this issue.
>
> Regards
> Banhi
>
> --
> Dr. Banhi Chatterjee
> Post-doctoral researcher
> Jozef stefan Institute, Ljubljana, Slovenia
> e-mail: Banhi.Chatterjee at ijs.si<mailto:Banhi.Chatterjee at ijs.si>
> banhiphy at gmail.com<mailto:banhiphy at gmail.com>
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>
> ------------------------------
>
> Message: 4
> Date: Mon, 11 Jul 2022 19:41:46 +0000
> From: Jessica Johnson <jj611 at soe.rutgers.edu>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Alpha_mix not resolving ph.x convergence
> failure
> Message-ID:
> <BL0PR14MB36021AF42C892142F5CE952EB1879 at BL0PR14MB3602.namprd14.prod.outlook.com>
>
> Content-Type: text/plain; charset="us-ascii"
>
> Hello,
>
> I wanted to follow up on this thread with a solution to my previous
> issue and a related, but new issue.
>
> For the system I posted about previously, (the 1T phase of MoS2 with H
> adsorption), I was able to get the phonons calculation to converge by
> reducing conv_thr in the scf calculation even further. It was 1e-10;
> lowering it to 1e-16 led my subsequent phonons calculation to
> complete.
>
> I am also looking at the 1H phase of MoS2. I am racking my brain, but
> I cannot figure out what I am doing wrong. I've tried: 1) adjusting
> alpha_mix(i), 2) lowering the convergence threshold in the scf step,
> 3) gaussian smearing or no gaussian smearing, 4) increasing the
> threshold in the ph.x step, 5) repeating the relaxation step with a
> tighter conv_thr, 6) increasing "maxter" in .f90 file, and possibly
> some other parameters I am forgetting at the moment.
>
> I am using the norm-conserving, scalar relativistic PBE potential from
> pseudo dojo (was my choice in pp or functional the mistake?). Please
> find my input files below:
>
> &CONTROL
> calculation = 'scf'
> prefix = '1H_0'
> pseudo_dir = '.'
> title = '1H layers'
> verbosity = 'high'
> /
>
> &SYSTEM
> A = 6.385866
> B = 6.385866
> C = 14
> cosAB = -0.5
> cosAC = 0
> cosBC = 0
> !degauss = 0.005
> ecutrho = 368
> ecutwfc = 92
> ibrav = 4
> input_dft = 'BEEF-vdW'
> nat = 12
> ntyp = 2
> !occupations = 'smearing'
> !smearing = 'gaussian'
> /
>
> &ELECTRONS
> conv_thr = 5e-15
> /
>
> &IONS
> /
>
> &CELL
> cell_dofree = 'epitaxial_ab'
> /
>
> ATOMIC_SPECIES
> Mo 95.95 Mo_HER.upf
> S 32.066 S_HER.upf
>
>
> ATOMIC_POSITIONS (crystal)
> Mo -0.0000000000 -0.0000000000 0.2500001541
> S 0.1666664325 0.3333333650 0.3617461091
> S 0.1666664465 0.3333333930 0.1382538265
> Mo 0.0000001753 0.5000000876 0.2499999935
> S 0.1666664325 0.8333335675 0.3617461091
> S 0.1666664465 0.8333335535 0.1382538265
> Mo 0.4999999124 -0.0000001753 0.2499999935
> S 0.6666665000 0.3333335000 0.3617463074
> S 0.6666665000 0.3333335000 0.1382537513
> Mo 0.4999999124 0.5000000876 0.2499999935
> S 0.6666666350 0.8333335675 0.3617461091
> S 0.6666666070 0.8333335535 0.1382538265
>
> K_POINTS (automatic)
> 8 8 1 0 0 0
>
> =============================================================
>
> Phonon calculation 1H_0
>
> &inputph
> prefix = '1H_0'
> fildyn = '1H_0.1.G'
> tr2_ph = 1.0d-12
> alpha_mix(1) = .4
> alpha_mix(10) = .2
> alpha_mix(15) = .1
> /
> 0.0 0.0 0.0
>
> Thank you again for your insights.
>
> Jessica Johnson
> graduate student
> Materials Science and Engineering Department
> Rutgers University, New Brunswick, New Jersey
> ________________________________
> From: Jessica Johnson <jj611 at soe.rutgers.edu>
> Sent: Monday, May 16, 2022 3:46 PM
> To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Alpha_mix not resolving ph.x convergence
> failure
>
> I see- that may do the trick. My university platform will be down for
> a couple of days for scheduled maintenance, but I will implement this
> suggestion as soon as it is back up.
>
> Thank you very much for your help,
> Jessica
> ________________________________
> From: users <users-bounces at lists.quantum-espresso.org> on behalf of
> Pietro Davide Delugas <pdelugas at sissa.it>
> Sent: Friday, May 13, 2022 2:46 AM
> To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Alpha_mix not resolving ph.x convergence
> failure
>
> Hello
> many times it works better if you reduce alpha_mix gradually. For
> example with
>
> alpha_mix(10) = 0.3
>
> and
>
> alpha_mix (15) = 0.1
>
> you use default value for alpha_mix in first 10 iterations, then you
> reduce it to 0.3, and to 0.1 after 15th iteration.
>
> Pietro
>
> On 5/13/22 00:06, Jessica Johnson wrote:
> Hello QE users,
>
> I am having trouble converging a phonons calculation. The archives
> indicate that many users were able to solve this problem reducing the
> default value of alpha_mix(1) to .1 or .2. I have tried many values
> from .01 - .9 and I end up with the calculation being unable to
> converge. In addition, I have lowered the convergence threshold for
> the scf calculation thinking that would set up the phonons calculation
> to converge more easily. I have also varied the nq1, nq2, k1 and k2
> values. Neither of the latter two changes made much difference
>
> I am using espresso + d3q (version number I am unsure of, however the
> release date is Dec. 12, 2021).
>
> My ultimate goal is to use the d3_q2r.x and d3_qha.x executables to
> compute adsorption of H onto MoS2 layers.
>
> Here are my pw.x and ph.x input files for H adsorbed onto the Mo site:
> ________________________________________________________
>
> &CONTROL
> calculation = 'scf'
> prefix = '1T_H_Mo_0'
> pseudo_dir = '.'
> title = '1T layers'
> verbosity = 'high'
> /
>
> &SYSTEM
> A = 6.385866
> B = 6.385866
> C = 14
> cosAB = -0.5
> cosAC = 0
> cosBC = 0
> degauss = 0.005
> ecutrho = 368
> ecutwfc = 92
> ibrav = 4
> input_dft = 'BEEF-vdW'
> nat = 13
> ntyp = 3
> occupations = 'smearing'
> smearing = 'gaussian'
> /
>
> &ELECTRONS
> conv_thr = 1e-10
> /
>
> &IONS
> /
>
> &CELL
> cell_dofree = 'epitaxial_ab'
> /
>
> ATOMIC_SPECIES
> Mo 95.95 Mo_HER.upf
> S 32.066 S_HER.upf
> H 1.00794 H_HER.upf
>
>
> ATOMIC_POSITIONS crystal
> Mo 0.0000010000 -0.0000010000 0.2432527978
> S 0.3387936710 0.1693960855 0.1415931532
> S 0.1716523937 0.3433032874 0.3652990281
> H -0.0000005000 0.0000000000 0.3685376338
> Mo 0.4770138961 -0.0459752078 0.2481206178
> S 0.8306049145 0.1693960855 0.1415931532
> S 0.6666670000 0.3333325000 0.3420643699
> Mo 0.4770138961 0.5229861039 0.2481206178
> S 0.8306049145 0.6612073290 0.1415931532
> S 0.6566962126 0.8283471063 0.3652990281
> Mo 0.0459752078 0.5229861039 0.2481206178
> S 0.3333345000 0.6666665000 0.1232508011
> S 0.1716523937 0.8283471063 0.3652990281
>
> K_POINTS automatic
> 4 4 1 0 0 0
>
> _____________________________________________________________
>
>
> Phonon calculation 1T_H_Mo_0
>
> &inputph
> prefix = '1T_H_Mo_0'
> fildyn = '1T_H_Mo_0.1.G'
> tr2_ph = 1.0d-14
> alpha_mix(1) = .1
> ldisp = .true.
> nq1 = 4
> nq2 = 4
> nq3 = 1
> /
>
> ___________________________________________________________
>
> Thank you in advance for your help on this matter, as it is one of the
> tougher ones I have encountered using QE.
>
> Jessica Johnson
> graduate student
> Materials Science and Engineering Department
> Rutgers University, New Brunswick, New Jersey
>
>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX
> (www.max-centre.eu<https://nam02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cjj611%40soe.rutgers.edu%7C57bc9cfdd4cb48b300c708da34ac64ce%7Cb92d2b234d35447093ff69aca6632ffe%7C1%7C0%7C637880212705115756%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=ashc21r4MAZKHTA2u1H9UAHdnEkhp7OxFlw%2FSpgAocM%3D&reserved=0>)
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> ------------------------------
>
> Message: 5
> Date: Mon, 11 Jul 2022 23:22:37 +0000 (UTC)
> From: Jos? Xavier <jxln_karate at yahoo.com.br>
> To: Quantum ESPRESSO Users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] difference in lattice parameters with USPP and
> ONCV NC PPs
> Message-ID: <559209671.112798.1657581757613 at mail.yahoo.com>
> Content-Type: text/plain; charset=UTF-8
>
> Dear users,
>
> I'm trying to obtain the properties of the crystal of a drug (ibrav =
> -12). At the beginning of this work, I was using the ONCV NC PPs from
> the SG15 database and PseudoDojo (PBE), but both PPs gave me lattice
> parameters shorter than the crystal values, after optimization. These
> values were <2% shorter, but most of the literature shows that GGA
> functionals give lattice parameters longer than experimental ones. So,
> I changed to the US PPs downloaded from the QE website (also PBE), and
> most of the values obtained after VC-relax were longer (<1%) than the
> experimental (as I expected from the literature).
>
> Since I want to perform calculations to get the optical and
> vibrational properties of the crystal, I should use the NC PPs.
> However, I'm afraid it could give me the wrong vibrational/optical
> results. So, I would like to make some questions.
>
> 1- The input file was the same, So what could be the reason for that
> (small) difference?
>
> 2- Despite the small difference between ONCV NC PPs and US PPs for my
> lattice parameters, continuing using the first PP could give me a
> wrong result in the next calculations?
>
> 3- Is it "wrong" to use the USPPs to perform the vc-relax calculation
> and the ONCVNC for the other calculations?
>
> 4- Are there other ways to perform optical/vibrational/thermodynamic
> calculations by using the USPP or PAW PPs? I read superficially about
> BoltzTrap, but I don't know if it is possible.
>
> Thanks for your time and help.
>
> Sincerelly,
>
> Jos? Xavier
> UFRN - Brazil
>
>
> ------------------------------
>
> Message: 6
> Date: Tue, 12 Jul 2022 12:36:21 +0700
> From: Nuttachai Jutong <nuttachai.jutong at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Proper scf input file for study SOC effect on
> magnetic insulator
> Message-ID:
> <CAPZ8uw3M5K+Cyu20JjH2c+CAWNKqyU3GyvV=-no5EMd_p+PCMA at mail.gmail.com>
> Content-Type: text/plain; charset="UTF-8"
>
> Dear Iurii,
> Thank you very much now everything is clear. The two-step procedures
> don't need. Actually, this calculation aims to extract the model
> Hamiltonian from MLWF implemented in wannier90. After that, the
> topological spin structure will be calculated to study the topological
> Hall effect/Skyrmion in EuO, EuS, and its heterostructure.
> Thank you very much.
> Best regards,
> Nuttachai
>
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
>
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples.
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> ------------------------------
>
> End of users Digest, Vol 180, Issue 9
> *************************************
--
Dr. Banhi Chatterjee
Post-doctoral researcher
Jozef stefan Institute, Ljubljana, Slovenia
e-mail: Banhi.Chatterjee at ijs.si
banhiphy at gmail.com
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