[Wien] problem with SPAGHETTI !!!

[katrusiat]

Dear Wien2k creators,

Some days ago I described a problem with SPAGHETTI. I was getting a message about segmentation fault when trying to
execute it.

Unfortunately, nobody responded to my question.

I was thinking about the problem though. The system had no inversion and the scf cycle was performed with lapw1c etc.
Naturally, one may think that the eigenvalues along a path in k-space have to be calculated as

x lapw1c -band.

However, I was too much used to systems with an inversion and automatically typed

x lapw1 -band.

That is when I got the message about the segmentation fault error.

Now, I tried the lapw1c version, but got an error again. This time the message reads (after x spaghetti):

forrtl: severe (64): input conversion error, unit -5, file Internal Formatted Read
Image              PC                Routine            Line        Source
spaghetti          0000000000460F07  Unknown               Unknown  Unknown
spaghetti          000000000045F2CE  Unknown               Unknown  Unknown
spaghetti          000000000045D9D8  Unknown               Unknown  Unknown
spaghetti          000000000043B8EB  Unknown               Unknown  Unknown
spaghetti          000000000043B554  Unknown               Unknown  Unknown
spaghetti          0000000000424877  Unknown               Unknown  Unknown
spaghetti          0000000000423D24  Unknown               Unknown  Unknown
spaghetti          000000000040976E  Unknown               Unknown  Unknown
spaghetti          0000000000414C33  Unknown               Unknown  Unknown
spaghetti          0000000000400316  Unknown               Unknown  Unknown
spaghetti          00000000004655FC  Unknown               Unknown  Unknown
spaghetti          0000000000400229  Unknown               Unknown  Unknown
0.004u 0.000s 0:00.00 0.0%      0+0k 0+16io 0pf+0w
error: command   /home/foyevtsova/static07_ifort_icc_9.0_mkl_9.1-nmatmax14000/spaghetti spaghetti.def   failed

I inspected the .insp (unit -5) file. It looks ok (with the same outlook of .insp, I had no problems with 
simpler systems). But I noticed that in most of the .energy_1 etc files (from parallel calculations) the data are written up to some band (the 70th) for the second k-point. In a few .energy_*, the data are complete.

Please, help me to understand the root of the problem, which might be very trivial.

Thanks,
Kateryna Foyevtsova


-- 

Зал славы: смотрите лучшее на Яндекс.Фотках http://fotki.yandex.ru/hall-of-fame/