[Pw_forum] What does this Warning mean?

[Eyvaz Isaev]

Yes, by all means you should pay attention to this
warning.
It happens due to insufficent bands number. In your
case 15/2+4 makes total 12 bands. You should increase
number of bands, i.e. nbnd=16, say. 

Bests,
Eyvaz.

--- Sergey Lisenkov <proffess at yandex.ru> wrote:

> Dear PWscf authors,
> 
> During the running Pwscf code in 'scf' mode I got:
> 
>      G cutoff = 5968.0943  ( 482969 G-vectors)    
> FFT grid: (110,110,110)
>      G cutoff =  596.8094  (  15353 G-vectors) 
> smooth grid: ( 36, 36, 36)
> 
>      nbndx  =    12  nbnd   =    12  natomwfc =   
> 13  npwx   =     169
>      nelec  =   15.00 nkb   =    16  ngl    =   
> 1981
> 
>      Initial potential from superposition of free
> atoms
> 
>      starting charge =  10.15254
>      Starting wfc are atomic
> 
>      total cpu time spent up to now is     20.05
> secs
> 
>      Self-consistent Calculation
> 
>      iteration #  1     ecut=    20.00 ryd    
> beta=0.10
>      Conjugate-gradient style diagonalization
>      ethr =  1.00E-02,  avg # of iterations =  3.5
> 
>      total cpu time spent up to now is     95.02
> secs
> 
>      total energy              =   -55.92782716 ryd
>      estimated scf accuracy    <    16.65186819 ryd
> 
>      iteration #  2     ecut=    20.00 ryd    
> beta=0.10
>      Conjugate-gradient style diagonalization
>      ethr =  1.00E-02,  avg # of iterations =  3.0
> 
>      total cpu time spent up to now is    156.23
> secs
> 
>      total energy              =   -59.03128801 ryd
>      estimated scf accuracy    <    10.14471160 ryd
> 
>      iteration #  3     ecut=    20.00 ryd    
> beta=0.10
>      Conjugate-gradient style diagonalization
>      ethr =  1.00E-02,  avg # of iterations =  6.3
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point   1
>               e  = -11.878486
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point  10
>               e  =   2.589987
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point  23
>               e  =   2.635689
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point  56
>               e  =   2.546470
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point  67
>               e  =   2.644554
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point  91
>               e  =   2.579273
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 100
>               e  =   2.589547
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 112
>               e  = -11.715461
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 119
>               e  =   2.664653
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 182
>               e  =   2.666824
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 189
>               e  =   2.664125
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 203
>               e  =   2.633594
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 221
>               e  =   2.635561
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 223
>               e  =   2.101902
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 228
>               e  =   2.645337
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 273
>               e  =   2.645939
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 278
>               e  =   2.645728
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 340
>               e  =   2.646680
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 450
>               e  =   2.546861
> 
>      Warning: ef =  2.668299 is above the highest
> band at k-point 495
>               e  =   2.545161
> 
>      total cpu time spent up to now is    265.98
> secs
> 
>      total energy              =   -53.22855045 ryd
>      estimated scf accuracy    <    19.66337334 ryd
> 
>      iteration #  4     ecut=    20.00 ryd    
> beta=0.10
>      Conjugate-gradient style diagonalization
>      ethr =  1.00E-02,  avg # of iterations =  3.0
> 
>      total cpu time spent up to now is    327.05
> secs
> 
>      total energy              =   -57.41095265 ryd
>      estimated scf accuracy    <    11.76060996 ryd
> 
>      iteration #  5     ecut=    20.00 ryd    
> beta=0.10
>      Conjugate-gradient style diagonalization
>      ethr =  1.00E-02,  avg # of iterations =  5.5
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point   2
>               e  =   4.348699
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point   4
>               e  =   4.645252
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point   5
>               e  =   3.523536
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point   7
>               e  =   3.793870
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point  10
>               e  =   3.584382
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point  11
>               e  =   4.344094
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point  13
>               e  =   4.640205
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point  15
>               e  =   4.563077
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point  22
>               e  =   4.632623
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point  23
>               e  =   3.332681
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point  26
>               e  =   2.480836
> 
>      Warning: ef =  4.990758 is above the highest
> band at k-point  28
>               e  =   3.914068
> 
=== message truncated ===


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