[QE-users] users Digest, Vol 163, Issue 15
taoufik espresso
tawf.espresso at gmail.com
Tue Feb 16 12:51:32 CET 2021
Dear Prof. Baroni,
I want to calculate the spin constant coupling for an isolated atom (Wss,
Wsp, Wsd, Wps, Wpp, Wpd, Wds, Wdp, Wdd), using equation 2.7 from Phys.Chem.
Chem.Phys., 2001,3, 5109.
Wll'=1/2(Elup/nl'up - Eldown/nl'down)
Elup is the KS-eigenvalue of orbital l for spin up and n is the atomic
occupation number
Thank you
Le mar. 16 févr. 2021 à 12:01, <users-request at lists.quantum-espresso.org> a
écrit :
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> Today's Topics:
>
> 1. Re: Fwd: error with qe 6.5 (Giuseppe Mattioli)
> 2. Re: Fwd: error with qe 6.5 (Jos? Carlos Conesa Cegarra)
> 3. Error in routine cdiaghg (1): problems computing cholesky
> (Bhumika Longakshi)
> 4. Re: Error in routine cdiaghg (1): problems computing cholesky
> (Robert Stanton)
> 5. Re: Error in routine cdiaghg (1): problems computing cholesky
> (Arka Prava Sarkar)
> 6. Re: Error in routine cdiaghg (1): problems computing cholesky
> (Bhumika Longakshi)
> 7. qe-6.4.1-qmcpack vs qe-6.7 Performace? (Stephen Zhang)
> 8. Re: Error in routine cdiaghg (1): problems computing cholesky
> (Paolo Giannozzi)
> 9. Re: qe-6.4.1-qmcpack vs qe-6.7 Performace? (Paolo Giannozzi)
> 10. Re: Error in routine cdiaghg (1): problems computing cholesky
> (Lorenzo Paulatto)
> 11. KS eigenvalues (taoufik espresso)
> 12. Re: KS eigenvalues (Stefano Baroni)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 15 Feb 2021 12:46:33 +0100
> From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Fwd: error with qe 6.5
> Message-ID:
> <
> 20210215124633.Horde.6bbwrCm8Mya3JBvfs659fuO at webmail.sic.rm.cnr.it>
> Content-Type: text/plain; charset=utf-8; format=flowed; DelSp=Yes
>
>
> Dear Jos?
>
> Maybe you are mistaking ecutwfc (in namelist &system) with conv_thr
> (in namelist &electrons). The former is the wavefunction cutoff (in
> Ry). Its generally meaningful values, depending on pseudopotential
> type, are in a 25~250 Ry range. Thus your 1.0D-8 value is absurdly
> small. The latter is the convergence threshold for wavefunctions in
> the iterative scf steps. Its default value is 1.0D-6 and may be
> lowered down to 1.0D-10 for different kinds of general-purpose
> calculation.
>
> Without seeing sssp convergence tests, I would expect for your
> pseudopotentials values around
>
> ecutwfc=40~60 Ry
> ecutrho=320~600 Ry
>
> HTH
> Giuseppe
>
> Quoting Jos? Carlos Conesa Cegarra <jcconesa at icp.csic.es>:
>
> > I mean,
> >
> > ecutwfc=1.0D-8
> >
> > JC Conesa
> >
> > El 14/02/2021 a las 20:38, Paolo Giannozzi escribi?:
> >> "decreasing" ?
> >>
> >> On Sun, Feb 14, 2021 at 8:16 PM Jos? Carlos Conesa Cegarra
> >> <jcconesa at icp.csic.es <mailto:jcconesa at icp.csic.es>> wrote:
> >>
> >> Dear all,
> >>
> >> Even decreasing ecutwfc by two orders of magnitude the error
> >> remains the same. The PBE pseudopotentials are those included in
> >>
> >> https://www.materialscloud.org/discover/sssp/table/
> >> <https://www.materialscloud.org/discover/sssp/table/>
> >>
> >> Please help.
> >>
> >> -------- Mensaje reenviado --------
> >> Asunto: [QE-users] error with qe 6.5
> >> Fecha: Fri, 12 Feb 2021 13:49:24 +0100
> >> De: Jos? Carlos Conesa Cegarra <jcconesa at icp.csic.es>
> >> <mailto:jcconesa at icp.csic.es>
> >> Responder a: Quantum ESPRESSO users Forum
> >> <users at lists.quantum-espresso.org>
> >> <mailto:users at lists.quantum-espresso.org>
> >> Para: Quantum ESPRESSO users Forum
> >> <users at lists.quantum-espresso.org>
> >> <mailto:users at lists.quantum-espresso.org>
> >>
> >>
> >>
> >> Dear all,
> >>
> >> I have found (several times) this error with qe-6.5:
> >>
> >>
> >>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >> ???? Error in routine allocate_fft (1):
> >> ???? wrong ngm
> >>
> >>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >> ???? stopping ...
> >>
> >> The input file is attached. Please help
> >>
> >> -- Jos? C. Conesa
> >> Research Professor
> >> Instituto de Cat?lisis y Petroleoqu?mica, CSIC
> >> Marie Curie, 2; Campus de Cantoblanco
> >> 28028 Madrid (Spain)
> >> Phone +34 915854766
> >>
> >>
> >>
> >> -- El software de antivirus Avast ha analizado este correo
> >> electr?nico en busca de virus.
> >> https://www.avast.com/antivirus <https://www.avast.com/antivirus>
> >>
> >>
> >>
> >> <
> https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient
> >
> >> Libre de virus. www.avast.com
> >>
> >> <
> https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient
> >
> >>
> >>
> >> <#m_817471404283560405_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> >> <http://www.max-centre.eu>)
> >> users mailing list users at lists.quantum-espresso.org
> >> <mailto:users at lists.quantum-espresso.org>
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >> <https://lists.quantum-espresso.org/mailman/listinfo/users>
> >>
> >>
> >>
> >> --
> >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> >> Phone +39-0432-558216, fax +39-0432-558222
> >>
> >>
> >> _______________________________________________
> >> 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
> >
> > --
> > Jos? C. Conesa
> > Research Professor
> > Instituto de Cat?lisis y Petroleoqu?mica, CSIC
> > Marie Curie, 2; Campus de Cantoblanco
> > 28028 Madrid (Spain)
> > Phone +34 915854766
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
>
>
> ------------------------------
>
> Message: 2
> Date: Mon, 15 Feb 2021 13:33:17 +0100
> From: Jos? Carlos Conesa Cegarra <jcconesa at icp.csic.es>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] Fwd: error with qe 6.5
> Message-ID: <3ed6b90a-9f47-7384-3c9d-af2f6ab681ca at icp.csic.es>
> Content-Type: text/plain; charset=utf-8; format=flowed
>
> Dear all,
>
> Indeed I mistakedly confounded the conv_thr and ecutwfc values. Looking
> at the instructions I see now that ecutwfc is a value in Rydbergs. One
> reason for my mistake is that the ecutwfc values suggested for Co and Sn
> in the pseudos I used are 0.00 Ry; I did not go further, if I had looked
> for the pseudos of Ge and N I would have seen that the suggested values
> are around 40 Ry.
>
> I will change the ecutwfc values to an average of those given by
> Giuseppe, and might test a few others.
>
> Thanks to all,
>
> Jos? C. Conesa
>
> El 15/02/2021 a las 12:46, Giuseppe Mattioli escribi?:
> >
> > Dear Jos?
> >
> > Maybe you are mistaking ecutwfc (in namelist &system) with conv_thr
> > (in namelist &electrons). The former is the wavefunction cutoff (in
> > Ry). Its generally meaningful values, depending on pseudopotential
> > type, are in a 25~250 Ry range. Thus your 1.0D-8 value is absurdly
> > small. The latter is the convergence threshold for wavefunctions in
> > the iterative scf steps. Its default value is 1.0D-6 and may be
> > lowered down to 1.0D-10 for different kinds of general-purpose
> > calculation.
> >
> > Without seeing sssp convergence tests, I would expect for your
> > pseudopotentials values around
> >
> > ecutwfc=40~60 Ry
> > ecutrho=320~600 Ry
> >
> > HTH
> > Giuseppe
> >
> > Quoting Jos? Carlos Conesa Cegarra <jcconesa at icp.csic.es>:
> >
> >> I mean,
> >>
> >> ecutwfc=1.0D-8
> >>
> >> JC Conesa
> >>
> >> El 14/02/2021 a las 20:38, Paolo Giannozzi escribi?:
> >>> "decreasing" ?
> >>>
> >>> On Sun, Feb 14, 2021 at 8:16 PM Jos? Carlos Conesa Cegarra
> >>> <jcconesa at icp.csic.es <mailto:jcconesa at icp.csic.es>> wrote:
> >>>
> >>> ?? Dear all,
> >>>
> >>> ?? Even decreasing ecutwfc by two orders of magnitude the error
> >>> ?? remains the same. The PBE pseudopotentials are those included in
> >>>
> >>> ?? https://www.materialscloud.org/discover/sssp/table/
> >>> ?? <https://www.materialscloud.org/discover/sssp/table/>
> >>>
> >>> ?? Please help.
> >>>
> >>> ?? -------- Mensaje reenviado --------
> >>> ?? Asunto:???? [QE-users] error with qe 6.5
> >>> ?? Fecha:???? Fri, 12 Feb 2021 13:49:24 +0100
> >>> ?? De:???? Jos? Carlos Conesa Cegarra <jcconesa at icp.csic.es>
> >>> ?? <mailto:jcconesa at icp.csic.es>
> >>> ?? Responder a:???? Quantum ESPRESSO users Forum
> >>> ?? <users at lists.quantum-espresso.org>
> >>> ?? <mailto:users at lists.quantum-espresso.org>
> >>> ?? Para:???? Quantum ESPRESSO users Forum
> >>> ?? <users at lists.quantum-espresso.org>
> >>> ?? <mailto:users at lists.quantum-espresso.org>
> >>>
> >>>
> >>>
> >>> ?? Dear all,
> >>>
> >>> ?? I have found (several times) this error with qe-6.5:
> >>>
> >>>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> ?? ???? Error in routine allocate_fft (1):
> >>> ?? ???? wrong ngm
> >>>
> ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> ?? ???? stopping ...
> >>>
> >>> ?? The input file is attached. Please help
> >>>
> >>> ?? --???? Jos? C. Conesa
> >>> ?? Research Professor
> >>> ?? Instituto de Cat?lisis y Petroleoqu?mica, CSIC
> >>> ?? Marie Curie, 2; Campus de Cantoblanco
> >>> ?? 28028 Madrid (Spain)
> >>> ?? Phone +34 915854766
> >>>
> >>>
> >>>
> >>> ?? --???? El software de antivirus Avast ha analizado este correo
> >>> electr?nico en busca de virus.
> >>> ?? https://www.avast.com/antivirus <https://www.avast.com/antivirus>
> >>>
> >>>
> >>> <
> https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient
> >
> >>> ?????? Libre de virus. www.avast.com
> >>> <
> https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient
> >
> >>>
> >>>
> >>> <#m_817471404283560405_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
> >>> ?? _______________________________________________
> >>> ?? Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> >>> ?? <http://www.max-centre.eu>)
> >>> ?? users mailing list users at lists.quantum-espresso.org
> >>> ?? <mailto:users at lists.quantum-espresso.org>
> >>> ?? https://lists.quantum-espresso.org/mailman/listinfo/users
> >>> <https://lists.quantum-espresso.org/mailman/listinfo/users>
> >>>
> >>>
> >>>
> >>> --
> >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> >>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> >>> Phone +39-0432-558216, fax +39-0432-558222
> >>>
> >>>
> >>> _______________________________________________
> >>> 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
> >>
> >> --
> >> Jos? C. Conesa
> >> Research Professor
> >> Instituto de Cat?lisis y Petroleoqu?mica, CSIC
> >> Marie Curie, 2; Campus de Cantoblanco
> >> 28028 Madrid (Spain)
> >> Phone +34 915854766
> >
> >
> >
> > GIUSEPPE MATTIOLI
> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> > Via Salaria Km 29,300 - C.P. 10
> > I-00015 - Monterotondo Scalo (RM)
> > Mob (*preferred*) +39 373 7305625
> > Tel + 39 06 90672342 - Fax +39 06 90672316
> > E-mail: <giuseppe.mattioli at ism.cnr.it>
> >
> > _______________________________________________
> > 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
>
> --
> Jos? C. Conesa
> Research Professor
> Instituto de Cat?lisis y Petroleoqu?mica, CSIC
> Marie Curie, 2; Campus de Cantoblanco
> 28028 Madrid (Spain)
> Phone +34 915854766
>
>
> --
> El software de antivirus Avast ha analizado este correo electr?nico en
> busca de virus.
> https://www.avast.com/antivirus
>
>
>
> ------------------------------
>
> Message: 3
> Date: Mon, 15 Feb 2021 22:37:54 +0530
> From: Bhumika Longakshi <longakshi_bhumika at iitgn.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Error in routine cdiaghg (1): problems computing
> cholesky
> Message-ID:
> <CAMCUXC=_
> GkfQ_EmDOVvaS4uEXUZb65nCAwbLGKXBDB5tPJU-vA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
>
> I have been trying to do BOMD simulation but it is giving me an error
> message: Error in routine cdiaghg (1): problems computing cholesky
>
> Below is the input script and the output message. Can you please help me
> with this?
>
> &control
> calculation = 'relax'
> prefix = 'ni'
> outdir='./outdir'
> pseudo_dir = '/home/grp/1/pseudo/'
> etot_conv_thr = 1e-6
> forc_conv_thr = 1e-5
> /
> &system
> ibrav=2,
> a=7.01159, b=7.01159, c=10.51739,
> nat=48, ntyp=1,
> ecutwfc=75, ecutrho = 476
> occupations='smearing', smearing='gaussian', degauss=0.01
> nspin=2
> starting_magnetization(1)=0.1
> /
> &electrons
> conv_thr=1e-8
> /
> &ions
> ion_dynamics='bfgs'
> /
> &cell
> cell_dofree='ibrav'
> /
> ATOMIC_SPECIES
> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS (alat)
> Ni 0.000000000 0.000000000 0.000000000
> Ni 0.000000000 0.000000000 3.505798126
> Ni 0.000000000 0.000000000 7.011596253
> Ni 0.000000000 3.505798101 0.000000000
> Ni 0.000000000 3.505798101 3.505798126
> Ni 0.000000000 3.505798101 7.011596253
> Ni 3.505798101 0.000000000 0.000000000
> Ni 3.505798101 0.000000000 3.505798126
> Ni 3.505798101 0.000000000 7.011596253
> Ni 3.505798101 3.505798101 0.000000000
> Ni 3.505798101 3.505798101 3.505798126
> Ni 3.505798101 3.505798101 7.011596253
> Ni 0.000000000 1.752899051 1.752899063
> Ni 0.000000000 1.752899051 5.258697033
> Ni 0.000000000 1.752899051 8.764494846
> Ni 0.000000000 5.258697152 1.752899063
> Ni 0.000000000 5.258697152 5.258697033
> Ni 0.000000000 5.258697152 8.764494846
> Ni 3.505798101 1.752899051 1.752899063
> Ni 3.505798101 1.752899051 5.258697033
> Ni 3.505798101 1.752899051 8.764494846
> Ni 3.505798101 5.258697152 1.752899063
> Ni 3.505798101 5.258697152 5.258697033
> Ni 3.505798101 5.258697152 8.764494846
> Ni 1.752899051 0.000000000 1.752899063
> Ni 1.752899051 0.000000000 5.258697033
> Ni 1.752899051 0.000000000 8.764494846
> Ni 1.752899051 3.505798101 1.752899063
> Ni 1.752899051 3.505798101 5.258697033
> Ni 1.752899051 3.505798101 8.764494846
> Ni 5.258697152 0.000000000 1.752899063
> Ni 5.258697152 0.000000000 5.258697033
> Ni 5.258697152 0.000000000 8.764494846
> Ni 5.258697152 3.505798101 1.752899063
> Ni 5.258697152 3.505798101 5.258697033
> Ni 5.258697152 3.505798101 8.764494846
> Ni 1.752899051 1.752899051 0.000000000
> Ni 1.752899051 1.752899051 3.505798126
> Ni 1.752899051 1.752899051 7.011596253
> Ni 1.752899051 5.258697152 0.000000000
> Ni 1.752899051 5.258697152 3.505798126
> Ni 1.752899051 5.258697152 7.011596253
> Ni 5.258697152 1.752899051 0.000000000
> Ni 5.258697152 1.752899051 3.505798126
> Ni 5.258697152 1.752899051 7.011596253
> Ni 5.258697152 5.258697152 0.000000000
> Ni 5.258697152 5.258697152 3.505798126
> Ni 5.258697152 5.258697152 7.011596253
>
> K_POINTS (automatic)
> 1 1 1 0 0 0
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine cdiaghg (1):
> problems computing cholesky
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> Thank You.
>
> Regards,
> Bhumika Longakshi
> -------------- next part --------------
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>
> ------------------------------
>
> Message: 4
> Date: Mon, 15 Feb 2021 13:08:54 -0500
> From: Robert Stanton <stantor at clarkson.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error in routine cdiaghg (1): problems
> computing cholesky
> Message-ID:
> <CABYtNnFCPTGrth4Xk9+z52NmZchdgpxCQm7Qa-smBRkcdG=
> gaA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hello Bhumika,
>
> This cholesky issue can happen when the input geometry is problematic.
> I believe in your case you have some atoms overlapping in the periodic
> images. You can double check this with a GUI/visualizer if needed, or use
> the materialscloud resource to generate input directly from your geometry
> file. Hope this helps.
>
> Regards,
> Robert Stanton
> Graduate Student
> Clarkson University
>
> On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <
> longakshi_bhumika at iitgn.ac.in> wrote:
>
> > Dear All,
> >
> > I have been trying to do BOMD simulation but it is giving me an error
> > message: Error in routine cdiaghg (1): problems computing cholesky
> >
> > Below is the input script and the output message. Can you please help me
> > with this?
> >
> > &control
> > calculation = 'relax'
> > prefix = 'ni'
> > outdir='./outdir'
> > pseudo_dir = '/home/grp/1/pseudo/'
> > etot_conv_thr = 1e-6
> > forc_conv_thr = 1e-5
> > /
> > &system
> > ibrav=2,
> > a=7.01159, b=7.01159, c=10.51739,
> > nat=48, ntyp=1,
> > ecutwfc=75, ecutrho = 476
> > occupations='smearing', smearing='gaussian', degauss=0.01
> > nspin=2
> > starting_magnetization(1)=0.1
> > /
> > &electrons
> > conv_thr=1e-8
> > /
> > &ions
> > ion_dynamics='bfgs'
> > /
> > &cell
> > cell_dofree='ibrav'
> > /
> > ATOMIC_SPECIES
> > Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
> > ATOMIC_POSITIONS (alat)
> > Ni 0.000000000 0.000000000 0.000000000
> > Ni 0.000000000 0.000000000 3.505798126
> > Ni 0.000000000 0.000000000 7.011596253
> > Ni 0.000000000 3.505798101 0.000000000
> > Ni 0.000000000 3.505798101 3.505798126
> > Ni 0.000000000 3.505798101 7.011596253
> > Ni 3.505798101 0.000000000 0.000000000
> > Ni 3.505798101 0.000000000 3.505798126
> > Ni 3.505798101 0.000000000 7.011596253
> > Ni 3.505798101 3.505798101 0.000000000
> > Ni 3.505798101 3.505798101 3.505798126
> > Ni 3.505798101 3.505798101 7.011596253
> > Ni 0.000000000 1.752899051 1.752899063
> > Ni 0.000000000 1.752899051 5.258697033
> > Ni 0.000000000 1.752899051 8.764494846
> > Ni 0.000000000 5.258697152 1.752899063
> > Ni 0.000000000 5.258697152 5.258697033
> > Ni 0.000000000 5.258697152 8.764494846
> > Ni 3.505798101 1.752899051 1.752899063
> > Ni 3.505798101 1.752899051 5.258697033
> > Ni 3.505798101 1.752899051 8.764494846
> > Ni 3.505798101 5.258697152 1.752899063
> > Ni 3.505798101 5.258697152 5.258697033
> > Ni 3.505798101 5.258697152 8.764494846
> > Ni 1.752899051 0.000000000 1.752899063
> > Ni 1.752899051 0.000000000 5.258697033
> > Ni 1.752899051 0.000000000 8.764494846
> > Ni 1.752899051 3.505798101 1.752899063
> > Ni 1.752899051 3.505798101 5.258697033
> > Ni 1.752899051 3.505798101 8.764494846
> > Ni 5.258697152 0.000000000 1.752899063
> > Ni 5.258697152 0.000000000 5.258697033
> > Ni 5.258697152 0.000000000 8.764494846
> > Ni 5.258697152 3.505798101 1.752899063
> > Ni 5.258697152 3.505798101 5.258697033
> > Ni 5.258697152 3.505798101 8.764494846
> > Ni 1.752899051 1.752899051 0.000000000
> > Ni 1.752899051 1.752899051 3.505798126
> > Ni 1.752899051 1.752899051 7.011596253
> > Ni 1.752899051 5.258697152 0.000000000
> > Ni 1.752899051 5.258697152 3.505798126
> > Ni 1.752899051 5.258697152 7.011596253
> > Ni 5.258697152 1.752899051 0.000000000
> > Ni 5.258697152 1.752899051 3.505798126
> > Ni 5.258697152 1.752899051 7.011596253
> > Ni 5.258697152 5.258697152 0.000000000
> > Ni 5.258697152 5.258697152 3.505798126
> > Ni 5.258697152 5.258697152 7.011596253
> >
> > K_POINTS (automatic)
> > 1 1 1 0 0 0
> >
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine cdiaghg (1):
> > problems computing cholesky
> >
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > Thank You.
> >
> > Regards,
> > Bhumika Longakshi
> > _______________________________________________
> > 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
> -------------- next part --------------
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> http://lists.quantum-espresso.org/pipermail/users/attachments/20210215/56a79d7b/attachment-0001.html
> >
>
> ------------------------------
>
> Message: 5
> Date: Mon, 15 Feb 2021 23:44:01 +0530
> From: Arka Prava Sarkar <sarkar.arkaprava200 at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error in routine cdiaghg (1): problems
> computing cholesky
> Message-ID:
> <CAMedUioGJKPVnLptj0LG22=
> o3wh7D_dOyiWiiRrTU2Yqht8rBw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi,
> Please check the geometry of the system for overlapping images, as well as
> your 'ibrav'. ibrav = 2 indicates that your system is fcc, but the
> parameters you have entered is not correctly representing a cubic lattice.
>
> Arka Prava Sarkar
> Junior Research Fellow
> Centre for Computational and Data Science (CCDS)
> Indian Institute of Technology, Kharagpur
> West Bengal -721302
> India
>
> On Mon, 15 Feb, 2021, 11:39 pm Robert Stanton, <stantor at clarkson.edu>
> wrote:
>
> > Hello Bhumika,
> >
> > This cholesky issue can happen when the input geometry is
> > problematic. I believe in your case you have some atoms overlapping in
> the
> > periodic images. You can double check this with a GUI/visualizer if
> needed,
> > or use the materialscloud resource to generate input directly from your
> > geometry file. Hope this helps.
> >
> > Regards,
> > Robert Stanton
> > Graduate Student
> > Clarkson University
> >
> > On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <
> > longakshi_bhumika at iitgn.ac.in> wrote:
> >
> >> Dear All,
> >>
> >> I have been trying to do BOMD simulation but it is giving me an error
> >> message: Error in routine cdiaghg (1): problems computing cholesky
> >>
> >> Below is the input script and the output message. Can you please help me
> >> with this?
> >>
> >> &control
> >> calculation = 'relax'
> >> prefix = 'ni'
> >> outdir='./outdir'
> >> pseudo_dir = '/home/grp/1/pseudo/'
> >> etot_conv_thr = 1e-6
> >> forc_conv_thr = 1e-5
> >> /
> >> &system
> >> ibrav=2,
> >> a=7.01159, b=7.01159, c=10.51739,
> >> nat=48, ntyp=1,
> >> ecutwfc=75, ecutrho = 476
> >> occupations='smearing', smearing='gaussian', degauss=0.01
> >> nspin=2
> >> starting_magnetization(1)=0.1
> >> /
> >> &electrons
> >> conv_thr=1e-8
> >> /
> >> &ions
> >> ion_dynamics='bfgs'
> >> /
> >> &cell
> >> cell_dofree='ibrav'
> >> /
> >> ATOMIC_SPECIES
> >> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
> >> ATOMIC_POSITIONS (alat)
> >> Ni 0.000000000 0.000000000 0.000000000
> >> Ni 0.000000000 0.000000000 3.505798126
> >> Ni 0.000000000 0.000000000 7.011596253
> >> Ni 0.000000000 3.505798101 0.000000000
> >> Ni 0.000000000 3.505798101 3.505798126
> >> Ni 0.000000000 3.505798101 7.011596253
> >> Ni 3.505798101 0.000000000 0.000000000
> >> Ni 3.505798101 0.000000000 3.505798126
> >> Ni 3.505798101 0.000000000 7.011596253
> >> Ni 3.505798101 3.505798101 0.000000000
> >> Ni 3.505798101 3.505798101 3.505798126
> >> Ni 3.505798101 3.505798101 7.011596253
> >> Ni 0.000000000 1.752899051 1.752899063
> >> Ni 0.000000000 1.752899051 5.258697033
> >> Ni 0.000000000 1.752899051 8.764494846
> >> Ni 0.000000000 5.258697152 1.752899063
> >> Ni 0.000000000 5.258697152 5.258697033
> >> Ni 0.000000000 5.258697152 8.764494846
> >> Ni 3.505798101 1.752899051 1.752899063
> >> Ni 3.505798101 1.752899051 5.258697033
> >> Ni 3.505798101 1.752899051 8.764494846
> >> Ni 3.505798101 5.258697152 1.752899063
> >> Ni 3.505798101 5.258697152 5.258697033
> >> Ni 3.505798101 5.258697152 8.764494846
> >> Ni 1.752899051 0.000000000 1.752899063
> >> Ni 1.752899051 0.000000000 5.258697033
> >> Ni 1.752899051 0.000000000 8.764494846
> >> Ni 1.752899051 3.505798101 1.752899063
> >> Ni 1.752899051 3.505798101 5.258697033
> >> Ni 1.752899051 3.505798101 8.764494846
> >> Ni 5.258697152 0.000000000 1.752899063
> >> Ni 5.258697152 0.000000000 5.258697033
> >> Ni 5.258697152 0.000000000 8.764494846
> >> Ni 5.258697152 3.505798101 1.752899063
> >> Ni 5.258697152 3.505798101 5.258697033
> >> Ni 5.258697152 3.505798101 8.764494846
> >> Ni 1.752899051 1.752899051 0.000000000
> >> Ni 1.752899051 1.752899051 3.505798126
> >> Ni 1.752899051 1.752899051 7.011596253
> >> Ni 1.752899051 5.258697152 0.000000000
> >> Ni 1.752899051 5.258697152 3.505798126
> >> Ni 1.752899051 5.258697152 7.011596253
> >> Ni 5.258697152 1.752899051 0.000000000
> >> Ni 5.258697152 1.752899051 3.505798126
> >> Ni 5.258697152 1.752899051 7.011596253
> >> Ni 5.258697152 5.258697152 0.000000000
> >> Ni 5.258697152 5.258697152 3.505798126
> >> Ni 5.258697152 5.258697152 7.011596253
> >>
> >> K_POINTS (automatic)
> >> 1 1 1 0 0 0
> >>
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >> Error in routine cdiaghg (1):
> >> problems computing cholesky
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >> Thank You.
> >>
> >> Regards,
> >> Bhumika Longakshi
> >> _______________________________________________
> >> 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
> >
> > _______________________________________________
> > 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
> -------------- next part --------------
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> >
>
> ------------------------------
>
> Message: 6
> Date: Tue, 16 Feb 2021 00:19:32 +0530
> From: Bhumika Longakshi <longakshi_bhumika at iitgn.ac.in>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error in routine cdiaghg (1): problems
> computing cholesky
> Message-ID:
> <
> CAMCUXCmNZwVg4NahtCnA_qxchnoZzc+GScnGYqtspwa79vm4fQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Thank You Robert and Arka. I will check the geometry of the system again.
>
> Regards,
> Bhumika Longakshi
>
> On Mon, Feb 15, 2021 at 11:44 PM Arka Prava Sarkar <
> sarkar.arkaprava200 at gmail.com> wrote:
>
> > Hi,
> > Please check the geometry of the system for overlapping images, as well
> as
> > your 'ibrav'. ibrav = 2 indicates that your system is fcc, but the
> > parameters you have entered is not correctly representing a cubic
> lattice.
> >
> > Arka Prava Sarkar
> > Junior Research Fellow
> > Centre for Computational and Data Science (CCDS)
> > Indian Institute of Technology, Kharagpur
> > West Bengal -721302
> > India
> >
> > On Mon, 15 Feb, 2021, 11:39 pm Robert Stanton, <stantor at clarkson.edu>
> > wrote:
> >
> >> Hello Bhumika,
> >>
> >> This cholesky issue can happen when the input geometry is
> >> problematic. I believe in your case you have some atoms overlapping in
> the
> >> periodic images. You can double check this with a GUI/visualizer if
> needed,
> >> or use the materialscloud resource to generate input directly from your
> >> geometry file. Hope this helps.
> >>
> >> Regards,
> >> Robert Stanton
> >> Graduate Student
> >> Clarkson University
> >>
> >> On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <
> >> longakshi_bhumika at iitgn.ac.in> wrote:
> >>
> >>> Dear All,
> >>>
> >>> I have been trying to do BOMD simulation but it is giving me an error
> >>> message: Error in routine cdiaghg (1): problems computing cholesky
> >>>
> >>> Below is the input script and the output message. Can you please help
> me
> >>> with this?
> >>>
> >>> &control
> >>> calculation = 'relax'
> >>> prefix = 'ni'
> >>> outdir='./outdir'
> >>> pseudo_dir = '/home/grp/1/pseudo/'
> >>> etot_conv_thr = 1e-6
> >>> forc_conv_thr = 1e-5
> >>> /
> >>> &system
> >>> ibrav=2,
> >>> a=7.01159, b=7.01159, c=10.51739,
> >>> nat=48, ntyp=1,
> >>> ecutwfc=75, ecutrho = 476
> >>> occupations='smearing', smearing='gaussian', degauss=0.01
> >>> nspin=2
> >>> starting_magnetization(1)=0.1
> >>> /
> >>> &electrons
> >>> conv_thr=1e-8
> >>> /
> >>> &ions
> >>> ion_dynamics='bfgs'
> >>> /
> >>> &cell
> >>> cell_dofree='ibrav'
> >>> /
> >>> ATOMIC_SPECIES
> >>> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
> >>> ATOMIC_POSITIONS (alat)
> >>> Ni 0.000000000 0.000000000 0.000000000
> >>> Ni 0.000000000 0.000000000 3.505798126
> >>> Ni 0.000000000 0.000000000 7.011596253
> >>> Ni 0.000000000 3.505798101 0.000000000
> >>> Ni 0.000000000 3.505798101 3.505798126
> >>> Ni 0.000000000 3.505798101 7.011596253
> >>> Ni 3.505798101 0.000000000 0.000000000
> >>> Ni 3.505798101 0.000000000 3.505798126
> >>> Ni 3.505798101 0.000000000 7.011596253
> >>> Ni 3.505798101 3.505798101 0.000000000
> >>> Ni 3.505798101 3.505798101 3.505798126
> >>> Ni 3.505798101 3.505798101 7.011596253
> >>> Ni 0.000000000 1.752899051 1.752899063
> >>> Ni 0.000000000 1.752899051 5.258697033
> >>> Ni 0.000000000 1.752899051 8.764494846
> >>> Ni 0.000000000 5.258697152 1.752899063
> >>> Ni 0.000000000 5.258697152 5.258697033
> >>> Ni 0.000000000 5.258697152 8.764494846
> >>> Ni 3.505798101 1.752899051 1.752899063
> >>> Ni 3.505798101 1.752899051 5.258697033
> >>> Ni 3.505798101 1.752899051 8.764494846
> >>> Ni 3.505798101 5.258697152 1.752899063
> >>> Ni 3.505798101 5.258697152 5.258697033
> >>> Ni 3.505798101 5.258697152 8.764494846
> >>> Ni 1.752899051 0.000000000 1.752899063
> >>> Ni 1.752899051 0.000000000 5.258697033
> >>> Ni 1.752899051 0.000000000 8.764494846
> >>> Ni 1.752899051 3.505798101 1.752899063
> >>> Ni 1.752899051 3.505798101 5.258697033
> >>> Ni 1.752899051 3.505798101 8.764494846
> >>> Ni 5.258697152 0.000000000 1.752899063
> >>> Ni 5.258697152 0.000000000 5.258697033
> >>> Ni 5.258697152 0.000000000 8.764494846
> >>> Ni 5.258697152 3.505798101 1.752899063
> >>> Ni 5.258697152 3.505798101 5.258697033
> >>> Ni 5.258697152 3.505798101 8.764494846
> >>> Ni 1.752899051 1.752899051 0.000000000
> >>> Ni 1.752899051 1.752899051 3.505798126
> >>> Ni 1.752899051 1.752899051 7.011596253
> >>> Ni 1.752899051 5.258697152 0.000000000
> >>> Ni 1.752899051 5.258697152 3.505798126
> >>> Ni 1.752899051 5.258697152 7.011596253
> >>> Ni 5.258697152 1.752899051 0.000000000
> >>> Ni 5.258697152 1.752899051 3.505798126
> >>> Ni 5.258697152 1.752899051 7.011596253
> >>> Ni 5.258697152 5.258697152 0.000000000
> >>> Ni 5.258697152 5.258697152 3.505798126
> >>> Ni 5.258697152 5.258697152 7.011596253
> >>>
> >>> K_POINTS (automatic)
> >>> 1 1 1 0 0 0
> >>>
> >>>
> >>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>> Error in routine cdiaghg (1):
> >>> problems computing cholesky
> >>>
> >>>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>>
> >>> Thank You.
> >>>
> >>> Regards,
> >>> Bhumika Longakshi
> >>> _______________________________________________
> >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> >>> <
> https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu
> >
> >>> )
> >>> users mailing list users at lists.quantum-espresso.org
> >>> https://lists.quantum-espresso.org/mailman/listinfo/users
> >>> <
> https://sgnldrp.live/click?redirect=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&dID=1613414972881&linkName=https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >>
> >> _______________________________________________
> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> >> <
> https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu
> >
> >> )
> >> users mailing list users at lists.quantum-espresso.org
> >> https://lists.quantum-espresso.org/mailman/listinfo/users
> >> <
> https://sgnldrp.live/click?redirect=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&dID=1613414972881&linkName=https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu
> > <
> https://sgnldrp.live/click?redirect=http%3A%2F%2Fwww.max-centre.eu&dID=1613414972881&linkName=www.max-centre.eu
> >
> > )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> > <
> https://sgnldrp.live/click?redirect=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&dID=1613414972881&linkName=https://lists.quantum-espresso.org/mailman/listinfo/users
> >
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>
> ------------------------------
>
> Message: 7
> Date: Mon, 15 Feb 2021 16:21:51 -0800
> From: Stephen Zhang <lolzen at berkeley.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] qe-6.4.1-qmcpack vs qe-6.7 Performace?
> Message-ID:
> <
> CAM3V+-_xQnub9RErGAVbCfuD00xn+ezxGc+rkxNr7GXpbstkmg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi Everyone,
>
> I'm currently using both the latest qe-6.7 and qe-6.4.1 qmcpack in my
> school computing HPC cluster and i've noticed that qe-6.4.1-qmcpack's
> version of pw.x is several times faster than qe-6.7 when performing scf and
> nscf runs. Both were configured for parallel runs using openmpi. Another
> difference is that while qe-6.4.1-qmcpack's pw.x is much faster during the
> run, it is also much slower when writing the data into prefix.save compared
> to qe-6.7, however this may be due to the fact that the 6.4.1-qmcpack's
> pw.x is configured to write the wavefunctions in the hdf5 format. The final
> difference I noticed was that qe-6.4.1-qmcpack's pw.x's filesize is much
> larger at 20mb compared to 4mb for qe-6.7's pw.x.
>
> Thanks,
> Stephen
>
>
> --
> *University of California, Berkeley*
> *Department of Letter and Sciences*
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> ------------------------------
>
> Message: 8
> Date: Tue, 16 Feb 2021 09:12:34 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error in routine cdiaghg (1): problems
> computing cholesky
> Message-ID:
> <CAPMgbCsSnP6Txsx+cfUnxUNtpUacb+Tz49sTtvnSR5Cp=
> 2FYog at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Mon, Feb 15, 2021 at 7:09 PM Robert Stanton <stantor at clarkson.edu>
> wrote:
>
> This cholesky issue can happen when the input geometry is problematic
> >
>
> unfortunately it may happen even when the input geometry is not problematic
> (but pseudopotentials are).
>
> Anyway: in this case the input does not seem to be problematic in the sense
> that there are too close atoms, but the structure is clearly unphysical.
>
> Paolo
>
> On Mon, Feb 15, 2021 at 12:07 PM Bhumika Longakshi <
> > longakshi_bhumika at iitgn.ac.in> wrote:
> >
> >> Dear All,
> >>
> >> I have been trying to do BOMD simulation but it is giving me an error
> >> message: Error in routine cdiaghg (1): problems computing cholesky
> >>
> >> Below is the input script and the output message. Can you please help me
> >> with this?
> >>
> >> &control
> >> calculation = 'relax'
> >> prefix = 'ni'
> >> outdir='./outdir'
> >> pseudo_dir = '/home/grp/1/pseudo/'
> >> etot_conv_thr = 1e-6
> >> forc_conv_thr = 1e-5
> >> /
> >> &system
> >> ibrav=2,
> >> a=7.01159, b=7.01159, c=10.51739,
> >> nat=48, ntyp=1,
> >> ecutwfc=75, ecutrho = 476
> >> occupations='smearing', smearing='gaussian', degauss=0.01
> >> nspin=2
> >> starting_magnetization(1)=0.1
> >> /
> >> &electrons
> >> conv_thr=1e-8
> >> /
> >> &ions
> >> ion_dynamics='bfgs'
> >> /
> >> &cell
> >> cell_dofree='ibrav'
> >> /
> >> ATOMIC_SPECIES
> >> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
> >> ATOMIC_POSITIONS (alat)
> >> Ni 0.000000000 0.000000000 0.000000000
> >> Ni 0.000000000 0.000000000 3.505798126
> >> Ni 0.000000000 0.000000000 7.011596253
> >> Ni 0.000000000 3.505798101 0.000000000
> >> Ni 0.000000000 3.505798101 3.505798126
> >> Ni 0.000000000 3.505798101 7.011596253
> >> Ni 3.505798101 0.000000000 0.000000000
> >> Ni 3.505798101 0.000000000 3.505798126
> >> Ni 3.505798101 0.000000000 7.011596253
> >> Ni 3.505798101 3.505798101 0.000000000
> >> Ni 3.505798101 3.505798101 3.505798126
> >> Ni 3.505798101 3.505798101 7.011596253
> >> Ni 0.000000000 1.752899051 1.752899063
> >> Ni 0.000000000 1.752899051 5.258697033
> >> Ni 0.000000000 1.752899051 8.764494846
> >> Ni 0.000000000 5.258697152 1.752899063
> >> Ni 0.000000000 5.258697152 5.258697033
> >> Ni 0.000000000 5.258697152 8.764494846
> >> Ni 3.505798101 1.752899051 1.752899063
> >> Ni 3.505798101 1.752899051 5.258697033
> >> Ni 3.505798101 1.752899051 8.764494846
> >> Ni 3.505798101 5.258697152 1.752899063
> >> Ni 3.505798101 5.258697152 5.258697033
> >> Ni 3.505798101 5.258697152 8.764494846
> >> Ni 1.752899051 0.000000000 1.752899063
> >> Ni 1.752899051 0.000000000 5.258697033
> >> Ni 1.752899051 0.000000000 8.764494846
> >> Ni 1.752899051 3.505798101 1.752899063
> >> Ni 1.752899051 3.505798101 5.258697033
> >> Ni 1.752899051 3.505798101 8.764494846
> >> Ni 5.258697152 0.000000000 1.752899063
> >> Ni 5.258697152 0.000000000 5.258697033
> >> Ni 5.258697152 0.000000000 8.764494846
> >> Ni 5.258697152 3.505798101 1.752899063
> >> Ni 5.258697152 3.505798101 5.258697033
> >> Ni 5.258697152 3.505798101 8.764494846
> >> Ni 1.752899051 1.752899051 0.000000000
> >> Ni 1.752899051 1.752899051 3.505798126
> >> Ni 1.752899051 1.752899051 7.011596253
> >> Ni 1.752899051 5.258697152 0.000000000
> >> Ni 1.752899051 5.258697152 3.505798126
> >> Ni 1.752899051 5.258697152 7.011596253
> >> Ni 5.258697152 1.752899051 0.000000000
> >> Ni 5.258697152 1.752899051 3.505798126
> >> Ni 5.258697152 1.752899051 7.011596253
> >> Ni 5.258697152 5.258697152 0.000000000
> >> Ni 5.258697152 5.258697152 3.505798126
> >> Ni 5.258697152 5.258697152 7.011596253
> >>
> >> K_POINTS (automatic)
> >> 1 1 1 0 0 0
> >>
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >> Error in routine cdiaghg (1):
> >> problems computing cholesky
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >> Thank You.
> >>
> >> Regards,
> >> Bhumika Longakshi
> >> _______________________________________________
> >> 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
> >
> > _______________________________________________
> > 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
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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>
> ------------------------------
>
> Message: 9
> Date: Tue, 16 Feb 2021 09:35:03 +0100
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: lolzen at berkeley.edu, Quantum ESPRESSO users Forum
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] qe-6.4.1-qmcpack vs qe-6.7 Performace?
> Message-ID:
> <
> CAPMgbCsRctc8VdNBia3cwMhEEK8FnDU5+mdC9iQQEVbjG4Uhxg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> A change in the distribution of plane waves for parallel FFT, aimed towards
> increasing the scalability, may cause an increase of the execution time
> under usual conditions (the default behavior has been reverted to the
> previous one in the development version, though). Some other changes in the
> default behavior may also affect the execution time. In particular, the
> default for Davidson diagonalization is now to use a set of correction
> vectors of minimal dimension (twice the number of bands) instead of the
> previous one (four times). This spares some memory but may sometimes
> increase the execution time. The default number of processors for parallel
> linear algebra has also changed. Under some conditions, parallel linear
> algebra may however be slower than the serial one. None of the above
> justifies more than say a 25% difference or so. For a recent (this morning)
> comparison: https://gitlab.com/QEF/q-e/-/issues/294
>
> Paolo
>
> On Tue, Feb 16, 2021 at 1:22 AM Stephen Zhang <lolzen at berkeley.edu> wrote:
>
> > Hi Everyone,
> >
> > I'm currently using both the latest qe-6.7 and qe-6.4.1 qmcpack in my
> > school computing HPC cluster and i've noticed that qe-6.4.1-qmcpack's
> > version of pw.x is several times faster than qe-6.7 when performing scf
> and
> > nscf runs. Both were configured for parallel runs using openmpi. Another
> > difference is that while qe-6.4.1-qmcpack's pw.x is much faster during
> the
> > run, it is also much slower when writing the data into prefix.save
> compared
> > to qe-6.7, however this may be due to the fact that the 6.4.1-qmcpack's
> > pw.x is configured to write the wavefunctions in the hdf5 format. The
> final
> > difference I noticed was that qe-6.4.1-qmcpack's pw.x's filesize is much
> > larger at 20mb compared to 4mb for qe-6.7's pw.x.
> >
> > Thanks,
> > Stephen
> >
> >
> > --
> > *University of California, Berkeley*
> > *Department of Letter and Sciences*
> > _______________________________________________
> > 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
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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>
> ------------------------------
>
> Message: 10
> Date: Tue, 16 Feb 2021 09:37:13 +0100
> From: Lorenzo Paulatto <paulatz at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error in routine cdiaghg (1): problems
> computing cholesky
> Message-ID: <C2CC7B21-2888-44CE-AF7F-C250C1F89040 at getmailspring.com>
> Content-Type: text/plain; charset="utf-8"
>
>
> > Anyway: in this case the input does not seem to be problematic in the
> sense that there are too close atoms, but the structure is clearly
> unphysical.
> In this case, a relax calculation starting from an unphysical structure
> can lead to a problematic structure after a couple of iterations.
> --
> Lorenzo Paulatto - Paris
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> ------------------------------
>
> Message: 11
> Date: Tue, 16 Feb 2021 10:12:48 +0100
> From: taoufik espresso <tawf.espresso at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] KS eigenvalues
> Message-ID:
> <CAE=uh3RqFA0Ohhpt3ShBCT=
> Aq6vz6vdYzdQ01-mOUvySSjUX1w at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I would like to kindly ask if it is possible to calculate the orbital
> resolved Koh-Sham eigenvalues and corresponding occupation number? If so,
> how to do it?
>
>
> Best regards,
> Toufik
> Technical university - cz
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>
> ------------------------------
>
> Message: 12
> Date: Tue, 16 Feb 2021 10:35:25 +0100
> From: Stefano Baroni <baroni at sissa.it>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] KS eigenvalues
> Message-ID: <A58B53CB-53D3-45A1-B36A-271EA0D985B5 at sissa.it>
> Content-Type: text/plain; charset="utf-8"
>
> Can you give a definition of what you wish? (In mathematical symbols, not
> words) ? SB
>
> ?
> Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me,
> stefanobaroni (skype)
>
> There are two ways of doing a theoretical calculation: you should have
> either a clear physical model in mind, or a rigorous mathematical basis.
> You have neither. [E. Fermi to F.J. Dyson, as humbly reported by the latter]
>
> > On 16 Feb 2021, at 10:12, taoufik espresso <tawf.espresso at gmail.com>
> wrote:
> >
> > Dear all,
> > I would like to kindly ask if it is possible to calculate the orbital
> resolved Koh-Sham eigenvalues and corresponding occupation number? If so,
> how to do it?
> >
> >
> >
> > Best regards,
> > Toufik
> > Technical university - cz
> >
> > _______________________________________________
> > 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
>
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>
> Subject: Digest Footer
>
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> End of users Digest, Vol 163, Issue 15
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