[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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