[Pw_forum] Pseudopotential format for virtual.x

ile in UPF format... %% from scan_begin : error # 1 No HEADER block %% stopping ... Thank you very much! Regards, Rui

[Pw_forum] PbSe Pseudopotential from PSlibrary

dering whether any of you happen to have those PP files, if so could you please send them to me? Any suggestion on how to improve the phonon dispersion is also appreciated! Thank you, Rui Mao My input files: *SCF.in:* &control calculation = 'scf', restart_mode=&#x

[Pw_forum] Splitting phonon calculation over q point and irr

Hi Dr. Paolo Giannozzi The symbolic link works well, and I do not need to copy PREFIX.save around now. Thank you for your help! Best, Rui On Wed, May 16, 2012 at 3:58 PM, Paolo Giannozzi wrote: > > On May 15, 2012, at 23:19 , Rui Mao wrote: > > Before you can split the job over

[Pw_forum] Splitting phonon calculation over q point and irr

wrote: > On Wed, May 16, 2012 at 9:58 PM, Paolo Giannozzi > wrote: > >> >> On May 15, 2012, at 23:19 , Rui Mao wrote: >> >> > Before you can split the job over q points and representations, >> > you have to copy PREFIX.save (which is generated by scf

[Pw_forum] Splitting phonon calculation over q point and irr

e do not need to copy files around? Any comment on how to do the splitting job without using up the disk space will be greatly appreciated! Thank you, Rui Mao Part of the script that copy the PREFIX.save files generated by scf to each sub directories: mkdir $TMP_DIR/$q.$irr cp -r $TMP_DIR/$PRE