[QE-users] problems computing cholesky

[Lorenzo Paulatto]

> ecutwfc = 350 ,
> Pb 207.20000 Pb_PBE.upf

There aren't many pseudopotentials that can work with such a huge cutoff without ghost states. I don't know if this is the source of your problem, because I do not have access to the pseudopotential in question. If it is custom-made I would say it is the cause with 95% probability. OtherwiseIf you are lucky, it may be an electron wandering off in the vacuum region. Using a proper vacuum treatment or reducing the amount of vacuum may help.
--
Lorenzo Paulatto - Paris
On Apr 5 2021, at 9:57 am, Riemann Derakhshan <riemann.derakhshan at gmail.com> wrote:
> 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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