[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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