[Pw_forum] Error

[Stefano de Gironcoli]

There could be some problem with a restart file or some other garbage in 
the scratch area or there could be something very wrong in your atomic 
configuration or a problem with the methfessel-paxton smearing you are 
using.  Please check for the first two possibilities.

As for the latter: the algorithm that search for the Fermi energy is 
based on bisection and assumes that N(e) is an increasing function of 
the energy (that is garanteed if the smearing function delta(e) is a 
 positive defined function). MP smearing of order 1 is not positive 
definite and this can create problems when using a very few k-points 
(only Gamma in your case).
Use some other smearing function. A good choice should be the 
Marzari-Vanderbilt function that is positive definite and still gives 
energies that are rather insensitive on the smearing width used (for 
reasonably small width).

all the best ,
   Stefano de Gironcoli


Sergei Lisenkov wrote:

>Dear PW usaers,
>
>I got the nezt error:
>.....
>
>       **           C   tau(120) = ( -0.2454734 -0.5782699 -0.1578424  )
>       **           C   tau(121) = ( -0.2104009 -0.4205185  0.0000224  )
>       **           C   tau(122) = ( -0.3857310 -0.5778961 -0.5785966  )
>       **           C   tau(123) = ( -0.3506644 -0.4200456 -0.7364913  )
>       **           C   tau(124) = ( -0.3156031 -0.5780257 -0.5786098  )
>       **           C   tau(125) = ( -0.2805347 -0.4202360 -0.7365173  )
>       **           C   tau(126) = ( -0.2454747 -0.5782664 -0.5786413  )
>       **           C   tau(127) = ( -0.3857204  0.1586895 -0.5785945  )
>       **           C   tau(128) = ( -0.3506562  0.0007500 -0.7364848  )
>       **           C   tau(129) = ( -0.3155852  0.1585417 -0.5786086  )
>       **           C   tau(130) = ( -0.2805231  0.0005604 -0.7364983  )
>       **           C   tau(131) = ( -0.2104035 -0.4205188 -0.7365369  )
>       **           C   tau(132) = ( -0.2454504  0.1583169 -0.5786375  )
>       **           C   tau(133) = ( -0.2103922  0.0002775 -0.7365495  )
>       **           C   tau(134) = ( -0.4207937 -0.4199813  0.0000914  )
>       **           C   tau(135) = ( -0.4207879  0.0008623  0.0000849  )
>       **           C   tau(136) = ( -0.4207882  0.0008632 -0.7364904  )
>
>     number of k points=    1  gaussian broad. (ryd)=  0.0200     ngauss =   1
>                       cart. coord. in units 2pi/a_0
>        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
>
>                       cryst. coord.
>        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
>
>     G cutoff =15228.8379  (  78935 G-vectors)     FFT grid: (250, 25, 25)
>     G cutoff =14805.8146  (  75435 G-vectors)  smooth grid: (243, 25, 25)
>
>     nbndx  =   544  nbnd   =   326  natomwfc =   544  npwx   =      95
>     nelec  =  544.00 nkb   =  1088  ngl    =     371
>
>     Initial potential from superposition of free atoms
>     Starting wfc are atomic
>
>     Dynamical memory:  11.00Mb current,  30.24Mb maximum
>
>     total cpu time spent up to now is     60.16 secs
>
>     iteration #  1     ecut=    35.00 ryd     beta=0.10
>     Conjugate-gradient style diagonalization
>     ethr =  1.00E-02,  avg # of iterations =  4.7
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from Efermi : error #         1
>     unexpected error
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     stopping ...
>
>How to solve it?
>
>Best wishes,
>Sergey
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