[Wien] ** Error in Parallel lapw0 ** lapw0 STOPPED at Thu Dec 28 09:09:44 EET 2017 ** check ERROR FILES!

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Re: [Wien] init_w2w ERROR

Dear Prof. Gavin Abo Thank you very much for you reply 2017-12-27 8:37 GMT+01:00 Gavin Abo : > You may need to copy case.inwf to case.inwfup: > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15145.html >

Re: [Wien] SCAN meta-GGA+ DFT-D

Dear Gavin and Tran It is now working after renaming the file to: .dftd3par.localhost.localdomain Thank you very much. Osama Sent from Outlook From: Wien on behalf of Gavin Abo

Re: [Wien] SCAN meta-GGA+ DFT-D

The following you say you have containing 3 dots .dftd3.par.localhost is not that same as 2 dots: .dftd3par.localhost The hostname localhost might be okay or it might not be.  Your case.dayfile indicates that your hostname may need to be localhost.localdomain.  Thus, you might need to

Re: [Wien] SCAN meta-GGA+ DFT-D

Dear Tran and Gavin I followed your recommendations as follows 1- File name: .dftd3.par.localhost 2- File location: /home/osama 3- File content: 1.0 0.538 0.0 5.42 0.0 4 4- case.indftd3: method bj func none grad yes pbcyes abcyes cutoff 95 cnthr 40

Re: [Wien] SCAN meta-GGA+ DFT-D

8 was a typo. Explanations about the name of the file are here: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/man.pdf For SCAN, the file contains 1.0 0.538 0.0 5.42 0.0 4 and in the 2nd line of case.indftd3, "default" has to be replaced by "none". On Wednesday 2017-12-27

Re: [Wien] SCAN meta-GGA+ DFT-D

In the dftd3.f of dftd3.tgz for V3.2 Rev 0 at https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3 the lines 1531 - 1538 are: ! read parameter file from home directory   call system('hostname > .tmpx')   open(unit=43,file='.tmpx')