[Pw_forum] Asterisks in the output of the EXX scf calculation

[xiaochuan Ge]

Apparently the star is due to the fact that the number of actual digits is
longer than the number of max digits indicate in the printout format. For
example, if in the code the format is set to be 8.5f, and your band energy
is about -1000.0, then the star will show up instead of the actual value.
In my opinion this does not mean that your calculation had any problems,
unless you do need the eigen values for these very deep bands. In that case
I am afraid you have to modify a little bit the source code.

On Saturday, November 8, 2014, shuai <zhao-shuai at edu.life.kyutech.ac.jp>
wrote:

>  Dear QE users,
>
> I found some asterisks in the output of the EXX scf calculation. Is this a
> problem?
>
>      End of self-consistent calculation
>
>           k = 0.1250 0.1250 0.1250 (   835 PWs)   bands (ev):
>
>   ***************************************************************-997.9124
>   -997.9064 -56.1824 -54.8866 -30.7739 -30.7739 -30.6988  -6.6122  -4.5868
>     -4.5868  -4.3601  -3.3399  -3.3399  -2.9208   9.4223   9.4224   9.8135
>     10.4095
>
>           k = 0.1250 0.1250 0.3750 (   846 PWs)   bands (ev):
>
>   ******************-977.3748-975.0306-930.5885-918.4427-886.8817-865.9690
>   -799.5980 -56.1816 -54.0570 -30.9205 -30.8097 -30.7602  -6.8481  -5.4203
>     -4.3657  -4.2079  -3.7042  -3.4980  -2.3643   1.3967   7.9681   8.0919
>      9.4935
>
>           k = 0.1250 0.3750 0.3750 (   846 PWs)   bands (ev):
>
>   ******************-992.8277-976.2631-944.1689-931.0699-916.4460-841.0418
>   -822.0322 -56.1817 -54.0565 -30.9378 -30.8939 -30.7903 -16.6606  -5.8379
>     -5.0508  -4.8356  -4.4762  -3.8834  -1.9840  -1.5341   5.4616   7.0318
>      7.7129
>
>           k = 0.3750 0.3750 0.3750 (   850 PWs)   bands (ev):
>
>   *********-994.8860-994.8799-972.5245-961.6722-957.9788-957.9671-919.9192
>   -919.9135 -56.1807 -53.7768 -30.9508 -30.9508 -30.8499 -16.5073 -16.5061
>     -5.1084  -4.5639  -4.5061  -4.5060  -2.4662  -2.3105  -2.3104   6.8985
>      7.3988
>
>      highest occupied, lowest unoccupied level (ev):    -3.3399   -2.9208
>
>      convergence has been achieved in   9 iterations
>
> the input is;
>  &control
>       calculation = 'scf'
>        prefix = 'STO'
>      restart_mode = 'from_scratch'
>        pseudo_dir = '/'
>            outdir = '/'
>  /
>  &system
>             ibrav = 1
>         celldm(1) = 7.379
>           nat = 5
>          ntyp = 3
>          nbnd = 25
>           ecutwfc = 25
>       occupations = 'fixed'
>         input_dft = 'gaupbe'
>          nqx1 = 1
>          nqx2 = 1
>          nqx3 = 1
> x_gamma_extrapolation = .false.
>      exxdiv_treatment = 'none'
>  /
>  &electrons
>          conv_thr = 1e-6
>       mixing_beta = 0.5
>  /
> ATOMIC_SPECIES
> Sr    87.62    Sr.pbe-spn-kjpaw_psl.1.0.0.UPF
> Ti    47.867    Ti.pbe-spn-kjpaw_psl.1.0.0.UPF
> O    15.999    O.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS (alat)
> Sr    0    0    0
> Ti    0.5    0.5    0.5
> O    0.5    0.5    0
> O    0.5    0    0.5
> O    0    0.5    0.5
> K_POINTS (automatic)
>  4 4 4 1 1 1
>
> Thanks in advance.
>
> Best regards
>
> S. Zhao
>
> --
> PhD student
> Graduate School of Life Science and Systems Engineering
> Kyushu Institute of Technology, Japan
>


-- 
===================
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===================
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