[QE-users] users Digest, Vol 165, Issue 3
Anish Das
anishdas39 at gmail.com
Tue Apr 6 02:24:17 CEST 2021
Dr. Vahid Derakhshan Maman
use pw.x -ndiag 1 <input.in> input.out. This will make the diagonalisation
process serial, slower but you won't get the error.
On Mon, 5 Apr 2021 at 15:30, <users-request at lists.quantum-espresso.org>
wrote:
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> Today's Topics:
>
> 1. Error in neb.x calculation on Cedar cluster (Rutika Savaliya)
> 2. Re: Error in neb.x calculation on Cedar cluster (Dr. K. C. Bhamu)
> 3. problems computing cholesky (Riemann Derakhshan)
> 4. QE e-School 17-28 May 2021 (Paolo Giannozzi)
> 5. Re: Error in neb.x calculation on Cedar cluster (Paolo Giannozzi)
> 6. Re: problems computing cholesky (=?utf-8?B?SmliaWFvIExp?=)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 4 Apr 2021 22:12:50 +0000
> From: Rutika Savaliya <rutika.savaliya at mail.mcgill.ca>
> To: "users at lists.quantum-espresso.org"
> <users at lists.quantum-espresso.org>
> Subject: [QE-users] Error in neb.x calculation on Cedar cluster
> Message-ID:
> <
> YQBPR0101MB11401C64951C89DF12C46329D7789 at YQBPR0101MB1140.CANPRD01.PROD.OUTLOOK.COM
> >
>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello
> My name is Rutika, user srutika. I run quantum espresso calculation on the
> Cedar cluster. The Job script is located /scratch/srutika. While neb.x
> calculation is running into the same issue after starting. It started after
> recent changes on computecanada. My run.sh file and error appearing is as
> below:
>
> #!/bin/sh
> #SBATCH --nodes=6
> #SBATCH --ntasks-per-node=48
> #SBATCH --time=08-00:00
> #MPI tasks
> #SBATCH --mem=0
> #SBATCH --account=def-jkopysci
>
> module load quantumespresso/6.5
>
> srun neb.x -i RR8.in > RR8.out
>
>
> My error is as below:
>
> [cdr2189:54345] *** An error occurred in MPI_Type_free
> [cdr2189:54345] *** reported by process [500170752,196]
> [cdr2189:54345] *** on communicator MPI_COMM_WORLD
> [cdr2189:54345] *** MPI_ERR_TYPE: invalid datatype
> [cdr2189:54345] *** MPI_ERRORS_ARE_FATAL (processes in this communicator
> will now abort,
> [cdr2189:54345] *** and potentially your MPI job)
> In: PMI_Abort(3, N/A)
> slurmstepd: error: *** STEP 65543632.0 ON cdr2092 CANCELLED AT
> 2021-04-04T13:58:54 ***
> srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
> srun: error: cdr2106: tasks 96-143: Killed
> srun: launch/slurm: _step_signal: Terminating StepId=65543632.0
> srun: error: cdr2096: tasks 48-95: Killed
> srun: error: cdr2159: tasks 144-191: Killed
> srun: error: cdr2189: tasks 192-195,197-239: Killed
> srun: error: cdr2092: tasks 0-47: Killed
> srun: error: cdr2190: tasks 240-287: Killed
> srun: error: cdr2189: task 196: Exited with exit code 3
>
>
> I have also attached the slurm file for reference.
>
> Hope to find the solution for this issue.
>
> Thank You.
> Rutika
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>
> ------------------------------
>
> Message: 2
> Date: Mon, 5 Apr 2021 11:32:32 +0900
> From: "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Error in neb.x calculation on Cedar cluster
> Message-ID:
> <CAJYci+TDwV7+soQEx8eFoPxh=
> ajkNbMU77kcB5NyVhAM6bK53Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Could you please check with
>
> srun neb.x -inp RR8.in > RR8.out
>
> Replace -i with -inp
>
>
> Thank you
> Bhamu
>
> On Mon, Apr 5, 2021, 07:29 Rutika Savaliya <rutika.savaliya at mail.mcgill.ca
> >
> wrote:
>
> > Hello
> > My name is Rutika, user srutika. I run quantum espresso calculation on
> the
> > Cedar cluster. The Job script is located /scratch/srutika. While neb.x
> > calculation is running into the same issue after starting. It started
> after
> > recent changes on computecanada. My run.sh file and error appearing is as
> > below:
> >
> > #!/bin/sh
> > #SBATCH --nodes=6
> > #SBATCH --ntasks-per-node=48
> > #SBATCH --time=08-00:00
> > #MPI tasks
> > #SBATCH --mem=0
> > #SBATCH --account=def-jkopysci
> >
> > module load quantumespresso/6.5
> >
> > srun neb.x -i RR8.in > RR8.out
> >
> >
> > My error is as below:
> >
> > [cdr2189:54345] *** An error occurred in MPI_Type_free
> > [cdr2189:54345] *** reported by process [500170752,196]
> > [cdr2189:54345] *** on communicator MPI_COMM_WORLD
> > [cdr2189:54345] *** MPI_ERR_TYPE: invalid datatype
> > [cdr2189:54345] *** MPI_ERRORS_ARE_FATAL (processes in this communicator
> > will now abort,
> > [cdr2189:54345] *** and potentially your MPI job)
> > In: PMI_Abort(3, N/A)
> > slurmstepd: error: *** STEP 65543632.0 ON cdr2092 CANCELLED AT
> > 2021-04-04T13:58:54 ***
> > srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
> > srun: error: cdr2106: tasks 96-143: Killed
> > srun: launch/slurm: _step_signal: Terminating StepId=65543632.0
> > srun: error: cdr2096: tasks 48-95: Killed
> > srun: error: cdr2159: tasks 144-191: Killed
> > srun: error: cdr2189: tasks 192-195,197-239: Killed
> > srun: error: cdr2092: tasks 0-47: Killed
> > srun: error: cdr2190: tasks 240-287: Killed
> > srun: error: cdr2189: task 196: Exited with exit code 3
> >
> >
> > I have also attached the slurm file for reference.
> >
> > Hope to find the solution for this issue.
> >
> > Thank You.
> > Rutika
> > _______________________________________________
> > 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: 3
> Date: Mon, 5 Apr 2021 09:57:02 +0200
> From: Riemann Derakhshan <riemann.derakhshan at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] problems computing cholesky
> Message-ID:
> <CA+YmQbmbGZCf7uxNKLxtkpf=
> wqFL9DFLKm3VQO_r1wfGEzychQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear PWSCF Community,
>
> Hope you are fine.
>
> Through the vc-relax calculations for the Pb slab, after some iterations
> I'm getting the below error:
>
> Error in routine cdiaghg (95):
> problems computing cholesky
>
> I will highly appreciate it if you share your ideas with me about what
> causes this error and how it can be fixed.
>
> Herewith I've attached my input file and relevant part of the output file
> for your consideration.
>
> Regards,
> Vahid
>
> ================ INPUT ==================================================
> &CONTROL
> calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
> wf_collect = .true. ,
> outdir = './' ,
> pseudo_dir = '${HOME}/Pseudo' ,
> prefix = 'Pb' ,
> disk_io = 'low' ,
> verbosity = 'high' ,
> /
> &SYSTEM
> ibrav = 0,
> celldm(1) = 9.5770828664d0,
> nat = 10,
> ntyp = 1,
> ecutwfc = 350 ,
> occupations = 'smearing' ,
> degauss = 0.005d0 ,
> smearing = 'marzari-vanderbilt' ,
> /
> &ELECTRONS
> conv_thr = 1d-06 ,
> mixing_beta = 0.3d0 ,
> /
> &IONS
> ion_dynamics = 'bfgs' ,
> /
> &CELL
> cell_dynamics = 'bfgs' ,
> cell_dofree = 'xyz' ,
> /
> CELL_PARAMETERS alat
> 0.707106781 -0.707106781 0.000000000
> 0.707106781 0.707106781 0.000000000
> 0.000000000 0.000000000 8.419525238
> ATOMIC_SPECIES
> Pb 207.20000 Pb_PBE.upf
> ATOMIC_POSITIONS crystal
> Pb 0.000000000 0.000000000 0.410921343
> Pb 0.500000000 0.500000000 0.410921343
> Pb 0.500000000 -0.000000000 0.470307114
> Pb 1.000000000 0.500000000 0.470307114
> Pb 0.000000000 0.000000000 0.529692886
> Pb 0.500000000 0.500000000 0.529692886
> Pb 0.500000000 0.000000000 0.589078657
> Pb 0.000000000 0.500000000 0.589078657
> Pb 0.000000000 0.000000000 0.648464428
> Pb 0.500000000 0.500000000 0.648464428
> K_POINTS automatic
> 12 12 1 0 0 0
>
> ================ OUTPUT =================================================
>
> Total force = 0.030286 Total SCF correction = 0.001308
>
>
> Computing stress (Cartesian axis) and pressure
>
> total stress (Ry/bohr**3) (kbar) P=
> -5.93
> -0.00004600 0.00000000 0.00000000 -6.77 0.00
> 0.00
> -0.00000000 -0.00004600 0.00000000 -0.00 -6.77
> 0.00
> 0.00000000 0.00000000 -0.00002896 0.00 0.00
> -4.26
>
> kinetic stress (kbar) 9163.73 -0.00 0.00
> -0.00 9163.73 0.00
> 0.00 0.00 9164.69
>
> local stress (kbar)-359922.74 -0.00 -0.00
> -0.00-359922.74 0.00
> -0.00 0.00 362267.51
>
> nonloc. stress (kbar) -4413.05 0.00 0.00
> 0.00 -4413.05 0.00
> 0.00 0.00 -4416.09
>
> hartree stress (kbar) 181406.68 0.00 0.00
> 0.00 181406.68 -0.00
> 0.00 -0.00-177773.50
>
> exc-cor stress (kbar) 3339.47 0.00 -0.00
> 0.00 3339.47 -0.00
> -0.00 -0.00 3338.34
>
> corecor stress (kbar) -4931.22 -0.00 0.00
> -0.00 -4931.22 0.00
> 0.00 0.00 -4931.14
>
> ewald stress (kbar) 175350.37 -0.00 0.00
> -0.00 175350.37 0.00
> 0.00 0.00-187654.08
>
> hubbard stress (kbar) 0.00 0.00 0.00
> 0.00 0.00 0.00
> 0.00 0.00 0.00
>
> london stress (kbar) 0.00 0.00 0.00
> 0.00 0.00 0.00
> 0.00 0.00 0.00
>
> DFT-D3 stress (kbar) 0.00 0.00 0.00
> 0.00 0.00 0.00
> 0.00 0.00 0.00
>
> XDM stress (kbar) 0.00 0.00 0.00
> 0.00 0.00 0.00
> 0.00 0.00 0.00
>
> dft-nl stress (kbar) 0.00 0.00 0.00
> 0.00 0.00 0.00
> 0.00 0.00 0.00
>
> TS-vdW stress (kbar) 0.00 0.00 0.00
> 0.00 0.00 0.00
> 0.00 0.00 0.00
>
>
>
> number of scf cycles = 3
> number of bfgs steps = 2
>
> enthalpy old = -1404.1369323220 Ry
> enthalpy new = -1404.1396592796 Ry
>
> CASE: enthalpy_new < enthalpy_old
>
> new trust radius = 0.0345760219 bohr
> new conv_thr = 0.0000001090 Ry
>
> new unit-cell volume = 7321.96851 a.u.^3 ( 1085.00378 Ang^3 )
> density = 3.17108 g/cm^3
>
> CELL_PARAMETERS (alat= 9.57708287)
> 0.702858310 -0.707106781 0.000000000
> 0.707106781 0.702858310 0.000000000
> 0.000000000 0.000000000 8.385663933
>
> ATOMIC_POSITIONS (crystal)
> Pb 0.0000000000 0.0000000000 0.4116796836
> Pb 0.5000000000 0.5000000000 0.4116796677
> Pb 0.5000000000 -0.0000000000 0.4695686463
> Pb 1.0000000000 0.5000000000 0.4695686463
> Pb 0.0000000000 0.0000000000 0.5296894606
> Pb 0.5000000000 0.5000000000 0.5296894615
> Pb 0.5000000000 -0.0000000000 0.5898160423
> Pb 0.0000000000 0.5000000000 0.5898160423
> Pb 0.0000000000 0.0000000000 0.6477105834
> Pb 0.5000000000 0.5000000000 0.6477106219
>
>
>
> Writing output data file ./Pb.save/
> NEW-OLD atomic charge density approx. for the potential
>
> negative rho (up, down): 4.239E-06 0.000E+00
> extrapolated charge 139.33910, renormalised to 140.00000
>
> total cpu time spent up to now is 5450.5 secs
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 350.00 Ry beta= 0.30
> Davidson diagonalization with overlap
> ethr = 1.00E-06, avg # of iterations = 12.0
>
> negative rho (up, down): 2.981E-06 0.000E+00
>
> total cpu time spent up to now is 5718.7 secs
>
> total energy = -1399.22364359 Ry
> Harris-Foulkes estimate = -1491.08426468 Ry
> estimated scf accuracy < 8.73203731 Ry
>
> iteration # 2 ecut= 350.00 Ry beta= 0.30
> Davidson diagonalization with overlap
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine cdiaghg (95):
> problems computing cholesky
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine cdiaghg (95):
> problems computing cholesky
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine cdiaghg (95):
> problems computing cholesky
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> --
>
> *Dr. Vahid Derakhshan Maman*
>
>
> Postdoctoral Research Associate
> Utrecht University, Debye Institute for Nanomaterials Science
> Heidelberglaan 83584 CS Utrecht
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>
> ------------------------------
>
> Message: 4
> Date: Mon, 5 Apr 2021 10:46:58 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] QE e-School 17-28 May 2021
> Message-ID:
> <CAPMgbCsdmnh16NiNSXsP0f0zkGjWCUFjEVccEtEYNhfPa=
> XNbg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> The ICTP, in collaboration with the MaX EU Centre for Excellence in
> Supercomputing application and the Quantum ESPRESSO Foundation, together
> with the support of SISSA, CECAM, Shanghai University, CINECA
> and the Jo?ef Stefan Institute, hosts the first "MaX e-School on Advanced
> Materials and Molecular Modelling with Quantum ESPRESSO".
>
> The virtual event is scheduled between 17 and 28 May 2021 (registration
> deadline: 30 April 2021)
>
> The school will introduce students and young researchers to materials and
> molecular modelling with Quantum ESPRESSO (QE), covering basic concepts,
> recent advances and developments, with emphasis on
> density-functional-theory (DFT) based methods and high-performance
> computing (HPC). The school aims to train beginners in computational
> materials sciences to the efficient use of QE on modern massively parallel
> architectures, with special emphasis on the emerging architectures based on
> GPGPUs and on the use of advanced tools for generating, managing, storing,
> and sharing results.
>
> Additional detailed information as well as the link to the online form for
> application are available at the following link:
> http://indico.ictp.it/event/9616
>
> Organizers:
> Stefano Baroni (SISSA)
> Ralph Gebauer (ICTP)
> Anton Kokalj (Jo?ef Stefan Institute)
> Wei Ren (Shanghai University)
> Alessandro Stroppa (CNR-Spin)
>
> Local Organizer:
> Ivan Girotto (ICTP)
> --
> 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: 5
> Date: Mon, 5 Apr 2021 10:52:08 +0200
> 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 neb.x calculation on Cedar cluster
> Message-ID:
> <
> CAPMgbCsL+Y0iXNd9aaXX3soq29W5d7VkTXR329SXG8dFKiYggg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Mon, Apr 5, 2021 at 4:33 AM Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
> wrote:
>
> Replace -i with -inp
> >
>
> this cannot have any effect: -i, -in, -inp are all accepted.
>
> It is impossible to say anything without more and better information.
>
> Paolo
>
> On Mon, Apr 5, 2021, 07:29 Rutika Savaliya <rutika.savaliya at mail.mcgill.ca
> >
> > wrote:
> >
> >> Hello
> >> My name is Rutika, user srutika. I run quantum espresso calculation on
> >> the Cedar cluster. The Job script is located /scratch/srutika. While
> neb.x
> >> calculation is running into the same issue after starting. It started
> after
> >> recent changes on computecanada. My run.sh file and error appearing is
> >> as below:
> >>
> >> #!/bin/sh
> >> #SBATCH --nodes=6
> >> #SBATCH --ntasks-per-node=48
> >> #SBATCH --time=08-00:00
> >> #MPI tasks
> >> #SBATCH --mem=0
> >> #SBATCH --account=def-jkopysci
> >>
> >> module load quantumespresso/6.5
> >>
> >> srun neb.x -i RR8.in > RR8.out
> >>
> >>
> >> My error is as below:
> >>
> >> [cdr2189:54345] *** An error occurred in MPI_Type_free
> >> [cdr2189:54345] *** reported by process [500170752,196]
> >> [cdr2189:54345] *** on communicator MPI_COMM_WORLD
> >> [cdr2189:54345] *** MPI_ERR_TYPE: invalid datatype
> >> [cdr2189:54345] *** MPI_ERRORS_ARE_FATAL (processes in this communicator
> >> will now abort,
> >> [cdr2189:54345] *** and potentially your MPI job)
> >> In: PMI_Abort(3, N/A)
> >> slurmstepd: error: *** STEP 65543632.0 ON cdr2092 CANCELLED AT
> >> 2021-04-04T13:58:54 ***
> >> srun: Job step aborted: Waiting up to 32 seconds for job step to finish.
> >> srun: error: cdr2106: tasks 96-143: Killed
> >> srun: launch/slurm: _step_signal: Terminating StepId=65543632.0
> >> srun: error: cdr2096: tasks 48-95: Killed
> >> srun: error: cdr2159: tasks 144-191: Killed
> >> srun: error: cdr2189: tasks 192-195,197-239: Killed
> >> srun: error: cdr2092: tasks 0-47: Killed
> >> srun: error: cdr2190: tasks 240-287: Killed
> >> srun: error: cdr2189: task 196: Exited with exit code 3
> >>
> >>
> >> I have also attached the slurm file for reference.
> >>
> >> Hope to find the solution for this issue.
> >>
> >> Thank You.
> >> Rutika
> >> _______________________________________________
> >> 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: 6
> Date: Mon, 5 Apr 2021 16:59:13 +0800
> From: "=?utf-8?B?SmliaWFvIExp?=" <jibiaoli at foxmail.com>
> To: "=?utf-8?B?UXVhbnR1bSBFU1BSRVNTTyB1c2VycyBGb3J1bQ==?="
> <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] problems computing cholesky
> Message-ID: <tencent_291ED07FBA91E922071AD9B504F4A7CDCA06 at qq.com>
> Content-Type: text/plain; charset="utf-8"
>
> please lower the values of the number of cpu and ecut
>
>
>
> ---Original---
> From: "Riemann Derakhshan"<riemann.derakhshan at gmail.com>
> Date: Mon, Apr 5, 2021 16:05 PM
> To: "users"<users at lists.quantum-espresso.org>;
> Subject: [QE-users] problems computing cholesky
>
>
> Dear PWSCF Community,
>
>
> Hope you are fine.
>
>
> Through the vc-relax calculations for the Pb slab, after some iterations
> I'm getting the below error:
>
>
>
> Error in routine cdiaghg (95):
> problems computing cholesky
>
>
> I will highly appreciate it if you share your ideas with me about what
> causes this error and how it can be fixed.
>
>
> Herewith I've attached my input file and relevant part of the output file
> for your consideration.
>
>
> Regards,
> Vahid
>
>
> ================ INPUT ==================================================
> &CONTROL
> calculation
> = 'vc-relax' ,
> restart_mode =
> 'from_scratch' ,
> wf_collect
> = .true. ,
>
> outdir = './' ,
> pseudo_dir
> = '${HOME}/Pseudo' ,
>
> prefix = 'Pb' ,
>
> disk_io = 'low' ,
>
> verbosity = 'high' ,
> /
> &SYSTEM
>
> ibrav = 0,
>
> celldm(1) = 9.5770828664d0,
>
> nat = 10,
>
> ntyp = 1,
>
> ecutwfc = 350 ,
> occupations
> = 'smearing' ,
>
> degauss = 0.005d0 ,
>
> smearing = 'marzari-vanderbilt' ,
> /
> &ELECTRONS
>
> conv_thr = 1d-06 ,
> mixing_beta
> = 0.3d0 ,
> /
> &IONS
> ion_dynamics =
> 'bfgs' ,
> /
> &CELL
> cell_dynamics =
> 'bfgs' ,
> cell_dofree
> = 'xyz' ,
> /
> CELL_PARAMETERS alat
> 0.707106781 -0.707106781
> 0.000000000
> 0.707106781 0.707106781
> 0.000000000
> 0.000000000 0.000000000
> 8.419525238
> ATOMIC_SPECIES
> Pb 207.20000 Pb_PBE.upf
> ATOMIC_POSITIONS crystal
> Pb 0.000000000 0.000000000
> 0.410921343
> Pb 0.500000000 0.500000000
> 0.410921343
> Pb 0.500000000 -0.000000000
> 0.470307114
> Pb 1.000000000 0.500000000
> 0.470307114
> Pb 0.000000000 0.000000000
> 0.529692886
> Pb 0.500000000 0.500000000
> 0.529692886
> Pb 0.500000000 0.000000000
> 0.589078657
> Pb 0.000000000 0.500000000
> 0.589078657
> Pb 0.000000000 0.000000000
> 0.648464428
> Pb 0.500000000 0.500000000
> 0.648464428
> K_POINTS automatic
> 12 12 1 0 0 0
>
>
>
> ================ OUTPUT =================================================
>
>
> Total force = 0.030286 Total SCF
> correction = 0.001308
>
>
> Computing stress (Cartesian axis) and pressure
>
> total stress (Ry/bohr**3)
> (kbar)
> P= -5.93
> -0.00004600 0.00000000 0.00000000
> -6.77 0.00
> 0.00
> -0.00000000 -0.00004600 0.00000000
> -0.00 -6.77
> 0.00
> 0.00000000 0.00000000 -0.00002896
> 0.00 0.00
> -4.26
>
> kinetic stress (kbar) 9163.73
> -0.00 0.00
>
> -0.00 9163.73
> 0.00
>
> 0.00 0.00
> 9164.69
>
> local stress (kbar)-359922.74
> -0.00 -0.00
>
> -0.00-359922.74
> 0.00
>
> -0.00 0.00
> 362267.51
>
> nonloc. stress (kbar) -4413.05
> 0.00 0.00
>
> 0.00 -4413.05
> 0.00
>
> 0.00 0.00
> -4416.09
>
> hartree stress (kbar) 181406.68
> 0.00 0.00
>
> 0.00 181406.68 -0.00
>
> 0.00 -0.00-177773.50
>
> exc-cor stress (kbar) 3339.47
> 0.00 -0.00
>
> 0.00 3339.47
> -0.00
>
> -0.00 -0.00
> 3338.34
>
> corecor stress (kbar) -4931.22
> -0.00 0.00
>
> -0.00 -4931.22
> 0.00
>
> 0.00 0.00
> -4931.14
>
> ewald stress (kbar) 175350.37
> -0.00 0.00
>
> -0.00 175350.37
> 0.00
>
> 0.00
> 0.00-187654.08
>
> hubbard stress (kbar) 0.00
> 0.00 0.00
>
> 0.00 0.00
> 0.00
>
> 0.00 0.00
> 0.00
>
> london stress (kbar) 0.00
> 0.00 0.00
>
> 0.00 0.00
> 0.00
>
> 0.00 0.00
> 0.00
>
> DFT-D3 stress (kbar) 0.00
> 0.00 0.00
>
> 0.00 0.00
> 0.00
>
> 0.00 0.00
> 0.00
>
> XDM stress (kbar)
> 0.00 0.00 0.00
>
> 0.00 0.00
> 0.00
>
> 0.00 0.00
> 0.00
>
> dft-nl stress (kbar) 0.00
> 0.00 0.00
>
> 0.00 0.00
> 0.00
>
> 0.00 0.00
> 0.00
>
> TS-vdW stress (kbar) 0.00
> 0.00 0.00
>
> 0.00 0.00
> 0.00
>
> 0.00 0.00
> 0.00
>
>
>
> number of scf cycles = 3
> number of bfgs steps = 2
>
> enthalpy old
> = -1404.1369323220 Ry
> enthalpy new
> = -1404.1396592796 Ry
>
> CASE: enthalpy_new < enthalpy_old
>
> new trust radius =
> 0.0345760219 bohr
> new conv_thr
> = 0.0000001090 Ry
>
> new unit-cell volume = 7321.96851 a.u.^3 (
> 1085.00378 Ang^3 )
> density = 3.17108 g/cm^3
>
> CELL_PARAMETERS (alat= 9.57708287)
> 0.702858310 -0.707106781 0.000000000
> 0.707106781 0.702858310 0.000000000
> 0.000000000 0.000000000 8.385663933
>
> ATOMIC_POSITIONS (crystal)
> Pb 0.0000000000
> 0.0000000000 0.4116796836
> Pb 0.5000000000
> 0.5000000000 0.4116796677
> Pb 0.5000000000
> -0.0000000000 0.4695686463
> Pb 1.0000000000
> 0.5000000000 0.4695686463
> Pb 0.0000000000
> 0.0000000000 0.5296894606
> Pb 0.5000000000
> 0.5000000000 0.5296894615
> Pb 0.5000000000
> -0.0000000000 0.5898160423
> Pb 0.0000000000
> 0.5000000000 0.5898160423
> Pb 0.0000000000
> 0.0000000000 0.6477105834
> Pb 0.5000000000
> 0.5000000000 0.6477106219
>
>
>
> Writing output data file ./Pb.save/
> NEW-OLD atomic charge density approx. for the potential
>
> negative rho (up, down): 4.239E-06 0.000E+00
> extrapolated charge 139.33910, renormalised to
> 140.00000
>
> total cpu time spent up to now is 5450.5
> secs
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 350.00
> Ry beta= 0.30
> Davidson diagonalization with overlap
> ethr = 1.00E-06, avg # of iterations = 12.0
>
> negative rho (up, down): 2.981E-06 0.000E+00
>
> total cpu time spent up to now is 5718.7
> secs
>
> total energy
> = -1399.22364359 Ry
> Harris-Foulkes estimate = -1491.08426468
> Ry
> estimated scf accuracy <
> 8.73203731 Ry
>
> iteration # 2 ecut= 350.00
> Ry beta= 0.30
> Davidson diagonalization with overlap
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine cdiaghg (95):
> problems computing cholesky
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine cdiaghg (95):
> problems computing cholesky
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine cdiaghg (95):
> problems computing cholesky
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>
>
> --
>
> Dr. Vahid Derakhshan Maman
>
>
>
>
>
> Postdoctoral Research Associate
>
> Utrecht University, Debye Institute for Nanomaterials Science
>
> Heidelberglaan 83584 CS Utrecht
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> ------------------------------
>
> End of users Digest, Vol 165, Issue 3
> *************************************
>
--
Anish Das
M.Tech. (Materials science and Engineering)
Materials science centre
IIT Kharagpur, India
Mob. +91-9800420192
email id: anishdas39 at gmail.com
Google Scholar: https://goo.gl/d2hW9u
ResearchGate: *https://goo.gl/MY55ee <https://goo.gl/MY55ee>*
LinkedIn: https://goo.gl/2ckhSB
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