[Pw_forum] Error ortho went bananas

[Giuseppe Mattioli]

Dear Kartikeya Dixit

>     ecutwfc=20.0
>    O  16.00 O.pbe-hgh.UPF

20.0 Ry seems to be a poorly unconverged value for this hard Hartwigsen-
Goedecker-Hutter O.pbe-hgh.UPF norm conserving pseudopotential. I 
would rather expect a converged value of 80.0 Ry.
*N.B.*: If you do not understand this comment you should start from 
tutorials before performing actual simulations.

Moreover

Variables:      nr1b, nr2b, nr3b

   Type:           INTEGER
   Description:    dimensions of the "box" grid for Ultrasoft pseudopotentials
                   must be specified if Ultrasoft PP are present

There are no ultrasoft PP in your calculation

   Variable:       q2sigma

   Type:           REAL
   Default:        0.1
   Description:    ecfixed, qcutz, q2sigma:  parameters for modified 
functional to be
                   used in variable-cell molecular dynamics (or in stress 
calculation).
                   "ecfixed" is the value (in Rydberg) of the constant-cutoff;
                   "qcutz" and "q2sigma" are the height and the width (in 
Rydberg)
                   of the energy step for reciprocal vectors whose square 
modulus
                   is greater than "ecfixed". In the kinetic energy, G^2 is
                   replaced by G^2 + qcutz * (1 + erf ( (G^2 - ecfixed)/q2sigma) )
                   See: M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995)

You are not performing a variable-cell molecular dynamics simulation.

HTH
Giuseppe

On Thursday, June 15, 2017 05:21:52 PM dkartik wrote:
> Hello everyone
> 
> I am getting an error ortho went bananas while running the following
> code. As it was discussed in various pw forums we can get rid of this
> problem by reducing dt or increasing ortho_max. But none of them 
helped.
> Any small hint or help is welcomed.
> 
> Thanks
> Kartikeya Dixit
> Ph.D Scholar
> IIT Kanpur, India
> 
> &control
>     calculation='cp',
>     restart_mode='from_scratch',
>     nstep=10, iprint=20, isave=20,
>     dt=2,
>     ndr=90, ndw=91,
>     pseudo_dir='/home/bmrl/qe-6.0/pseudo/',
>     outdir='/home/bmrl/qe-6.0/tempdir/',
>  /
>  &system
>     ibrav=2, celldm(1)=14, celldm(2)=14, celldm(3)=14,
>     nat=96, ntyp=2, nbnd=256, nspin=1,
>     ecutwfc=20.0, ecutrho=80.0,
>     nr1b=16, nr2b=16, nr3b=16,
>     qcutz=150., q2sigma=2.0, ecfixed=16.0,
>  /
>  &electrons
>     electron_dynamics='damp', electron_damping=0.0002,
>     startingwfc='random', ampre=0.01,
>     emass=700., emass_cutoff=3.,
>     orthogonalization='ortho',ortho_eps=1.D-4,ortho_max=20
> 
>  /
>  &ions
>     ion_dynamics='none',
>     ion_radius(1)=1.0, ion_radius(2)=1.0,
>  /
> ATOMIC_SPECIES
>    O  16.00 O.pbe-hgh.UPF
>   Si  28.00 Si.pbe-hgh.UPF
> ATOMIC_POSITIONS angstrom
>  Si         9.97400        6.18200       10.09600
> O         10.73300        7.57300        9.81000
> O          9.21500        4.79100       10.38200
> Si         1.58400        4.73800        1.98600
> O          2.69700        3.91500        2.80700
> O          0.47000        5.56200        1.16400
> Si         8.91900        7.87100       14.01700
> O         10.26400        8.75600       14.02000
> O          7.57400        6.98600       14.01400
> Si        14.02300        5.59500       12.09600
> O         13.94600        6.40800       13.48400
> O         14.10000        4.78300       10.70700
> Si         0.28400        1.63200       13.19600
> O          0.16300        3.02000       14.00300
> O          0.40500        0.24400       12.38800
> Si         8.04100       13.89100        4.94300
> O          9.64300       13.73600        4.88500
> O          6.43900       14.04500        5.00000
> Si         9.73700        7.14700        5.54700
> O          9.33100        5.60800        5.78500
> O         10.14400        8.68800        5.30900
> Si        11.01100       14.02700        9.05600
> O          9.51100       14.01600        9.64300
> O         12.51100       14.03700        8.46900
> Si        12.27100        0.49400        4.99400
> O         11.35400        0.99800        3.77000
> O         13.18800       -0.00900        6.21900
> Si         3.33100        6.05100       13.38200
> O          2.64900        7.36400       14.01800
> O          4.01200        4.73700       12.74600
> Si        13.93200       12.22900       12.33800
> O         13.83300       10.64200       12.08500
> O         14.03100       13.81700       12.59100
> Si         2.91700       13.62900        2.13900
> O          1.69600       14.02100        3.11200
> O          4.13900       13.23700        1.16500
> Si         7.59600        0.62100        0.30500
> O          6.02600        0.78500        0.61900
> O          9.16800        0.45700       -0.01000
> Si         3.33900        0.25800        5.24900
> O          1.81800        0.51400        5.71000
> O          4.86100        0.00100        4.78900
> Si        14.02000       10.49300        6.34600
> O         14.02100        9.51000        7.62100
> O         14.01900       11.47600        5.07000
> Si         6.18400        0.91400       12.58900
> O          5.02200       -0.02300       11.98700
> O          7.34700        1.85300       13.19100
> Si         6.34900        9.75100        9.83900
> O          5.28500        9.24600       10.93600
> O          7.41500       10.25600        8.74100
> Si        13.06000        5.56100       -0.00200
> O         12.77900        7.14600       -0.03800
> O         13.34100        3.97600        0.03500
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