[Wien] Errori in mini

[shamik chakrabarti]

Dear Prof. Blaha Sir,

To continue from your last suggestions we have noticed the timing of a
single iteration. It is 10 minutes for 16 atoms/unit cell calculation.
Sir, do you think that this speed is ok considering our system having 16
cpus?.. Yes of course for we have to go for k-parallization.

Looking forwards to your comments and suggestion.

With regards,
 On 3 Apr 2014 18:04, "shamik chakrabarti" <shamikphy at gmail.com> wrote:

> 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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