[Wien] Errori in mini

[shamik chakrabarti]

Dear Prof. Peter Blaha & Gavin Abo Sir,

            Thanks for your responses. Yes Prof. Blaha is right. It was
indeed the problem. We have removed case.scf and rerun the calculation &
now it is running smoothly. Thank you Sir.

with regards,


On Thu, Apr 3, 2014 at 7:34 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> 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
> --------------------------------------------------------------------------
> 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: http://info.tuwien.ac.at/
> theochem/
> --------------------------------------------------------------------------
>
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-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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