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 $WIENROOT/*_lapw
Such a message may happen as follow up if lapw2 fails. But it is not the
origin of the problem.
Am 27.03.2021 um 11:11 schrieb pboulet:
Is it correct to have a ‘.in.tmp’ file name? Should not this be
‘case.in <http://case.in>.tmp’? If so, the ‘case’ variable is
ill-defined.
So sed is probably not acting on the proper file.
Best,
Pascal
Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF
CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen -
F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : [email protected] <mailto:[email protected]>
Le 27 mars 2021 à 06:06, Peeyush Kumar Kamlesh
<[email protected] <mailto:[email protected]>>
a écrit :
Dear Sir/Ma'am,
Greetings!
After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA
118, 28344 (2014)), in 140th cycle it is showing following error:
sed: can't read s/\/$//: 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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