[Pw_forum] Error

Sergei Lisenkov proffess at yandex.ru
Mon Jul 28 07:11:38 CEST 2003


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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