[Wien] testerror: Error in Parallel LAPW2
Jian ZHOU
jzhou at mail.edu.cn
Thu Jan 12 07:49:19 CET 2006
Dear all,
I recently doing a scf calculation of Au tube(sorry for this strange
calculation...). But the following often occurs in the parallel calculation:
in the lapw2.error :
Error in LAPW2
** testerror: Error in Parallel LAPW2
in the output2 file:
LATTICE = P
LATTICE CONSTANTS ARE = 30.2356180 30.2356180 17.7634260
NUMBER OF ATOMS IN UNITCELL = 16
MODE OF CALCULATION IS = RELA
TYPE OF COORDINATES IN DSPLIT=
reading recprlist from file
GAUSS-SMEARING WITH 0.00200 Ry
FERMILEVEL NOT CONVERGED
my machines file:
granularity:1
3:ls01
3:ls01
3:ls02
3:ls02
3:ls03
3:ls03
3:ls04
2:ls04
I searched in the maillist. Although some similar errors found, but I
can not find a straightforward answer.
This error sometimes occurs at the first iteration, sometimes occurs
after some iterations.
I am running wien2k_04 on a cluster, compiled with intel ifort and mkl
lib. Since it is a metal, I use a Gaussian smearing(eval=0.002) instead
of the default tetra method to calculate E_f. When I use the tetra
method, I did not get this error, but it converge slowly(or sometime not
converge at all). When I use the Gaussian smearing, it converge fast,
but this error often occurs.
Does anyone have idea about this problems?
Thank you very much.
regards,
jian
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