[Wien] Error in LAPW2

[Peter Blaha]

Before you try further with the +10 volume, I'd check if the other 
volumes are ok.

grepline :ene '*scf' 1

gives you the last energy of all scf calculations.
Check the energies of the other volumes.
Do you see a "minimum" ??

If you see a minimum, forget about +10, but instead do 2 or 3 more 
calculations (in steps of 2.5) around the minimum.

If the energies are not smoothly varying, these calculations are also wrong.
--------------------------
Post:  wien2k version; compiler version

Am 27.03.2021 um 15:08 schrieb Peter Blaha:
> in.tmp is a temporary file in many scripts:
> 
> grep in.tmp $WIENROOT/*_lapw
> 
> Such a message may happen as follow up if lapw2 fails. But it is not the 
> origin of the problem.
> 
> Am 27.03.2021 um 11:11 schrieb pboulet:
>> Is it correct to have a ‘.in.tmp’ file name? Should not this be 
>> ‘case.in <http://case.in>.tmp’? If so, the ‘case’ variable is 
>> ill-defined.
>> So sed is probably not acting on the proper file.
>>
>> Best,
>> Pascal
>>
>>
>> Pascal Boulet
>> —
>> /Professor in computational materials chemistry - DEPARTMENT OF 
>> CHEMISTRY/
>> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
>> F-13013 Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>> Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>> Le 27 mars 2021 à 06:06, Peeyush Kumar Kamlesh 
>>> <peeyush.physik.rku at gmail.com <mailto:peeyush.physik.rku at gmail.com>> 
>>> a écrit :
>>>
>>> Dear Sir/Ma'am,
>>> Greetings!
>>> After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 
>>> 118, 28344 (2014)), in 140th cycle it is showing following error:
>>>
>>> sed: can't read s/\/$//: No such file or directory
>>> LAPW2 - Error. Check file lapw2.error
>>> cp: cannot stat '.in.tmp': No such file or directory
>>>
>>> However force and charge have already been converged. Energy is not 
>>> yet. Please tell me the solution.
>>>
>>> Regards
>>> Peeyush Kumar Kamlesh
>>> _______________________________________________
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>>
>>
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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    WIEN2k: http://www.wien2k.at
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