[Pw_forum] What does this Warning mean?
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Tue Jan 18 17:37:26 CET 2005
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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