Re: [QE-users] Error in routine cdiaghg (1): problems computing cholesky
> 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 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Error in routine cdiaghg (1): problems computing cholesky
On Mon, Feb 15, 2021 at 7:09 PM Robert Stanton 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_bhum...@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? >> >> >> calculation = 'relax' >> prefix = 'ni' >> outdir='./outdir' >> pseudo_dir = '/home/grp/1/pseudo/' >> etot_conv_thr = 1e-6 >> forc_conv_thr = 1e-5 >> / >> >> 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 >> / >> >> conv_thr=1e-8 >> / >> >> ion_dynamics='bfgs' >> / >> >> cell_dofree='ibrav' >> / >> ATOMIC_SPECIES >> Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF >> ATOMIC_POSITIONS (alat) >> Ni0.0 0.0 0.0 >> Ni0.0 0.0 3.505798126 >> Ni0.0 0.0 7.011596253 >> Ni0.0 3.505798101 0.0 >> Ni0.0 3.505798101 3.505798126 >> Ni0.0 3.505798101 7.011596253 >> Ni3.505798101 0.0 0.0 >> Ni3.505798101 0.0 3.505798126 >> Ni3.505798101 0.0 7.011596253 >> Ni3.505798101 3.505798101 0.0 >> Ni3.505798101 3.505798101 3.505798126 >> Ni3.505798101 3.505798101 7.011596253 >> Ni0.0 1.752899051 1.752899063 >> Ni0.0 1.752899051 5.258697033 >> Ni0.0 1.752899051 8.764494846 >> Ni0.0 5.258697152 1.752899063 >> Ni0.0 5.258697152 5.258697033 >> Ni0.0 5.258697152 8.764494846 >> Ni3.505798101 1.752899051 1.752899063 >> Ni3.505798101 1.752899051 5.258697033 >> Ni3.505798101 1.752899051 8.764494846 >> Ni3.505798101 5.258697152 1.752899063 >> Ni3.505798101 5.258697152 5.258697033 >> Ni3.505798101 5.258697152 8.764494846 >> Ni1.752899051 0.0 1.752899063 >> Ni1.752899051 0.0 5.258697033 >> Ni1.752899051 0.0 8.764494846 >> Ni1.752899051 3.505798101 1.752899063 >> Ni1.752899051 3.505798101 5.258697033 >> Ni1.752899051 3.505798101 8.764494846 >> Ni5.258697152 0.0 1.752899063 >> Ni5.258697152 0.0 5.258697033 >> Ni5.258697152 0.0 8.764494846 >> Ni5.258697152 3.505798101 1.752899063 >> Ni5.258697152 3.505798101 5.258697033 >> Ni5.258697152 3.505798101 8.764494846 >> Ni1.752899051 1.752899051 0.0 >> Ni1.752899051 1.752899051 3.505798126 >> Ni1.752899051 1.752899051 7.011596253 >> Ni1.752899051 5.258697152 0.0 >> Ni1.752899051 5.258697152 3.505798126 >> Ni1.752899051 5.258697152 7.011596253 >> Ni5.258697152 1.752899051 0.0 >> Ni5.258697152 1.752899051 3.505798126 >> Ni5.258697152 1.752899051 7.011596253 >> Ni5.258697152 5.258697152 0.0 >> Ni5.258697152 5.258697152 3.505798126 >> Ni5.258697152 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@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > ___ > Quantum ESPRESSO is
Re: [QE-users] Error in routine cdiaghg (1): problems computing cholesky
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_bhum...@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? > > > calculation = 'relax' > prefix = 'ni' > outdir='./outdir' > pseudo_dir = '/home/grp/1/pseudo/' > etot_conv_thr = 1e-6 > forc_conv_thr = 1e-5 > / > > 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 > / > > conv_thr=1e-8 > / > > ion_dynamics='bfgs' > / > > cell_dofree='ibrav' > / > ATOMIC_SPECIES > Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS (alat) > Ni0.0 0.0 0.0 > Ni0.0 0.0 3.505798126 > Ni0.0 0.0 7.011596253 > Ni0.0 3.505798101 0.0 > Ni0.0 3.505798101 3.505798126 > Ni0.0 3.505798101 7.011596253 > Ni3.505798101 0.0 0.0 > Ni3.505798101 0.0 3.505798126 > Ni3.505798101 0.0 7.011596253 > Ni3.505798101 3.505798101 0.0 > Ni3.505798101 3.505798101 3.505798126 > Ni3.505798101 3.505798101 7.011596253 > Ni0.0 1.752899051 1.752899063 > Ni0.0 1.752899051 5.258697033 > Ni0.0 1.752899051 8.764494846 > Ni0.0 5.258697152 1.752899063 > Ni0.0 5.258697152 5.258697033 > Ni0.0 5.258697152 8.764494846 > Ni3.505798101 1.752899051 1.752899063 > Ni3.505798101 1.752899051 5.258697033 > Ni3.505798101 1.752899051 8.764494846 > Ni3.505798101 5.258697152 1.752899063 > Ni3.505798101 5.258697152 5.258697033 > Ni3.505798101 5.258697152 8.764494846 > Ni1.752899051 0.0 1.752899063 > Ni1.752899051 0.0 5.258697033 > Ni1.752899051 0.0 8.764494846 > Ni1.752899051 3.505798101 1.752899063 > Ni1.752899051 3.505798101 5.258697033 > Ni1.752899051 3.505798101 8.764494846 > Ni5.258697152 0.0 1.752899063 > Ni5.258697152 0.0 5.258697033 > Ni5.258697152 0.0 8.764494846 > Ni5.258697152 3.505798101 1.752899063 > Ni5.258697152 3.505798101 5.258697033 > Ni5.258697152 3.505798101 8.764494846 > Ni1.752899051 1.752899051 0.0 > Ni1.752899051 1.752899051 3.505798126 > Ni1.752899051 1.752899051 7.011596253 > Ni1.752899051 5.258697152 0.0 > Ni1.752899051 5.258697152 3.505798126 > Ni1.752899051 5.258697152 7.011596253 > Ni5.258697152 1.752899051 0.0 > Ni5.258697152 1.752899051 3.505798126 > Ni5.258697152 1.752899051 7.011596253 > Ni5.258697152 5.258697152 0.0 > Ni5.258697152 5.258697152 3.505798126 > Ni5.258697152 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@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@lists.quantum-espresso.org
[QE-users] Error in routine cdiaghg (1): problems computing cholesky
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? calculation = 'relax' prefix = 'ni' outdir='./outdir' pseudo_dir = '/home/grp/1/pseudo/' etot_conv_thr = 1e-6 forc_conv_thr = 1e-5 / 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 / conv_thr=1e-8 / ion_dynamics='bfgs' / cell_dofree='ibrav' / ATOMIC_SPECIES Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS (alat) Ni0.0 0.0 0.0 Ni0.0 0.0 3.505798126 Ni0.0 0.0 7.011596253 Ni0.0 3.505798101 0.0 Ni0.0 3.505798101 3.505798126 Ni0.0 3.505798101 7.011596253 Ni3.505798101 0.0 0.0 Ni3.505798101 0.0 3.505798126 Ni3.505798101 0.0 7.011596253 Ni3.505798101 3.505798101 0.0 Ni3.505798101 3.505798101 3.505798126 Ni3.505798101 3.505798101 7.011596253 Ni0.0 1.752899051 1.752899063 Ni0.0 1.752899051 5.258697033 Ni0.0 1.752899051 8.764494846 Ni0.0 5.258697152 1.752899063 Ni0.0 5.258697152 5.258697033 Ni0.0 5.258697152 8.764494846 Ni3.505798101 1.752899051 1.752899063 Ni3.505798101 1.752899051 5.258697033 Ni3.505798101 1.752899051 8.764494846 Ni3.505798101 5.258697152 1.752899063 Ni3.505798101 5.258697152 5.258697033 Ni3.505798101 5.258697152 8.764494846 Ni1.752899051 0.0 1.752899063 Ni1.752899051 0.0 5.258697033 Ni1.752899051 0.0 8.764494846 Ni1.752899051 3.505798101 1.752899063 Ni1.752899051 3.505798101 5.258697033 Ni1.752899051 3.505798101 8.764494846 Ni5.258697152 0.0 1.752899063 Ni5.258697152 0.0 5.258697033 Ni5.258697152 0.0 8.764494846 Ni5.258697152 3.505798101 1.752899063 Ni5.258697152 3.505798101 5.258697033 Ni5.258697152 3.505798101 8.764494846 Ni1.752899051 1.752899051 0.0 Ni1.752899051 1.752899051 3.505798126 Ni1.752899051 1.752899051 7.011596253 Ni1.752899051 5.258697152 0.0 Ni1.752899051 5.258697152 3.505798126 Ni1.752899051 5.258697152 7.011596253 Ni5.258697152 1.752899051 0.0 Ni5.258697152 1.752899051 3.505798126 Ni5.258697152 1.752899051 7.011596253 Ni5.258697152 5.258697152 0.0 Ni5.258697152 5.258697152 3.505798126 Ni5.258697152 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@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
