[Wien] Errori in mini

[shamik chakrabarti]

Dear wien2k users,

      We are working on a Li based silicate materials. We are trying to do
simultaneous optimization of lattice parameters and atomic coordinates. For
that we are using "Option 6" in volume optimize program while edited
optimized.job to perform simultaneous force minimization. The calculation
was run smoothly up to 2 structures i.e, case_abc_1.0 and case_abc_2.0.
Then due to power failure the calculation was remain stopped for several
hours.. We restarted the calculation by putting # to the two lines
corresponding to 1st and 2nd structure in optimize.job...such that the
calculation starts from the structure case_abc_3.0....However, while
running for 3rd structure the following display came in "show dayfile"
option.

ERROR status in case_abc___3.0
mini               00000000004035D9  Unknown               Unknown  Unknown
libc.so.6          000000349521ECDD  Unknown               Unknown  Unknown
mini               00000000004036E6  Unknown               Unknown  Unknown
mini               0000000000412AA6  MAIN__                     25  mini.f
mini               000000000040C6AB  haupt_                    593  haupt.f
mini               000000000041A39F  wrtscf_                    23  wrtscf.f
mini               0000000000451F5A  Unknown               Unknown  Unknown
mini               0000000000453C1E  Unknown               Unknown  Unknown
Image              PC                Routine            Line        Source

forrtl: severe (64): input conversion error, unit -5, file Internal
Formatted Read
3.887u 0.013s 0:03.90 99.7% 0+0k 0+11912io 0pf+0w
DSTART ENDS
3.879u 0.008s 0:03.88 99.7% 0+0k 0+11904io 0pf+0w
DSTART ENDS
3.879u 0.011s 0:03.89 99.7% 0+0k 0+11904io 0pf+0w
DSTART ENDS
clmextrapol_lapw has generated a new case.clmdn
0.196u 0.007s 0:00.20 95.0% 0+0k 0+8032io 0pf+0w
3.888u 0.015s 0:03.90 99.7% 0+0k 0+13528io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new case.clmup
0.196u 0.010s 0:00.20 100.0% 0+0k 0+8032io 0pf+0w
3.929u 0.020s 0:03.94 100.0% 0+0k 0+13528io 0pf+0w
DSTART ENDS
running dstart in single mode
clmextrapol_lapw has generated a new case.clmsum
0.195u 0.004s 0:00.20 95.0% 0+0k 0+8032io 0pf+0w
3.923u 0.017s 0:03.94 99.7% 0+0k 0+13528io 0pf+0w
DSTART ENDS
running dstart in single mode
3.888u 0.003s 0:03.89 99.7% 0+0k 0+11904io 0pf+0w
DSTART ENDS
3.895u 0.010s 0:03.91 99.7% 0+0k 0+11904io 0pf+0w
DSTART ENDS
3.934u 0.010s 0:03.94 100.0% 0+0k 0+11912io 0pf+0w
DSTART ENDS


we are using wien2k 13.1

What could be the possible reasons for this error?.any response in this
regard will be fruitful for us. Thanks in advance.

with regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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