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

[Paolo Giannozzi]

On Sat, 2014-11-08 at 14:01 +0900, shuai wrote:

> I found some asterisks in the output of the EXX scf calculation. Is
> this a problem?

definitely so. PAW with hybrid functionals has still some serious
problems.

P.

>      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 
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