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, <[email protected]> wrote: > Send users mailing list submissions to > [email protected] > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > [email protected] > > You can reach the person managing the list at > [email protected] > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > 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 <[email protected]> > To: "[email protected]" > <[email protected]> > Subject: [QE-users] Error in neb.x calculation on Cedar cluster > Message-ID: > < > yqbpr0101mb11401c64951c89df12c46329d7...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210404/a8475e1c/attachment-0001.html > > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: slurm-65495426.out > Type: application/octet-stream > Size: 128648 bytes > Desc: slurm-65495426.out > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210404/a8475e1c/attachment-0001.obj > > > > ------------------------------ > > Message: 2 > Date: Mon, 5 Apr 2021 11:32:32 +0900 > From: "Dr. K. C. Bhamu" <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Error in neb.x calculation on Cedar cluster > Message-ID: > <CAJYci+TDwV7+soQEx8eFoPxh= > [email protected]> > 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 <[email protected] > > > 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210405/dbcb59eb/attachment-0001.html > > > > ------------------------------ > > Message: 3 > Date: Mon, 5 Apr 2021 09:57:02 +0200 > From: Riemann Derakhshan <[email protected]> > To: [email protected] > Subject: [QE-users] problems computing cholesky > Message-ID: > <CA+YmQbmbGZCf7uxNKLxtkpf= > [email protected]> > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210405/05d25b7c/attachment-0001.html > > > > ------------------------------ > > Message: 4 > Date: Mon, 5 Apr 2021 10:46:58 +0200 > From: Paolo Giannozzi <[email protected]> > To: Quantum Espresso users Forum <[email protected]> > Subject: [QE-users] QE e-School 17-28 May 2021 > Message-ID: > <CAPMgbCsdmnh16NiNSXsP0f0zkGjWCUFjEVccEtEYNhfPa= > [email protected]> > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210405/fc0eedd4/attachment-0001.html > > > > ------------------------------ > > Message: 5 > Date: Mon, 5 Apr 2021 10:52:08 +0200 > From: Paolo Giannozzi <[email protected]> > To: Quantum ESPRESSO users Forum <[email protected]> > Subject: Re: [QE-users] Error in neb.x calculation on Cedar cluster > Message-ID: > < > capmgbcsl+y0ixnd9aaxx3soq29w5d7vktxr329sxg8dfkiy...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > On Mon, Apr 5, 2021 at 4:33 AM Dr. K. C. Bhamu <[email protected]> > 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 <[email protected] > > > > 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 [email protected] > >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list [email protected] > > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210405/aee259ad/attachment-0001.html > > > > ------------------------------ > > Message: 6 > Date: Mon, 5 Apr 2021 16:59:13 +0800 > From: "=?utf-8?B?SmliaWFvIExp?=" <[email protected]> > To: "=?utf-8?B?UXVhbnR1bSBFU1BSRVNTTyB1c2VycyBGb3J1bQ==?=" > <[email protected]> > Subject: Re: [QE-users] problems computing cholesky > Message-ID: <[email protected]> > Content-Type: text/plain; charset="utf-8" > > please lower the values of the number of cpu and ecut > > > > ---Original--- > From: "Riemann Derakhshan"<[email protected]> > Date: Mon, Apr 5, 2021 16:05 PM > To: "users"<[email protected]>; > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: < > http://lists.quantum-espresso.org/pipermail/users/attachments/20210405/acb07f73/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > 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: [email protected] Google Scholar: https://goo.gl/d2hW9u ResearchGate: *https://goo.gl/MY55ee <https://goo.gl/MY55ee>* LinkedIn: https://goo.gl/2ckhSB
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
