[Wien] Errori in mini

[Peter Blaha]

You are using min_lapw ?

I suggest:

When the scf cycle crashes after a few steps and you restart, you have 
to remove case.scf before resubmission. Otherwise it attempts to start 
immediately the min program and generates a new structure (with 
non-converged forces).



On 04/03/2014 02:34 PM, shamik chakrabarti 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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
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