Re: [Wien] which file I can delete
Thank you all for nice explanation. I got the point. Sincerely Bhamu On Mon, Apr 25, 2016 at 12:20 PM, Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > Indeed I never use the scf file when I restart a calculation. > Have a nice week > Xavier > > Le 25/04/2016 08:38, Stefaan Cottenier a écrit : > >> >> You must use the command restore_lapw -d directory >>> >>> Apparently, your computer works better than ours. I also don't see the >>> case.scf restored unless the script is modified: >>> >> >> The philosophy of restore_lapw is to be able to start a new calculation >> based on the starting point of a previously saved one. It is not meant to >> restore a previous snapshot and continuing that very same scf-cycle >> (although indeed the name might suggest so). That's why case.scf is not >> restored. >> >> Best, >> Stefaan >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] which file I can delete
You must use the command restore_lapw -d directory Apparently, your computer works better than ours. I also don't see the case.scf restored unless the script is modified: The philosophy of restore_lapw is to be able to start a new calculation based on the starting point of a previously saved one. It is not meant to restore a previous snapshot and continuing that very same scf-cycle (although indeed the name might suggest so). That's why case.scf is not restored. Best, Stefaan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] which file I can delete
You must use the command restore_lapw -d directory Apparently, your computer works better than ours. I also don't see the case.scf restored unless the script is modified: username@computername:~/wiendata/TiC$ cat $WIENROOT/VERSION WIEN2k_14.2 (Release 15/10/2014) username@computername:~/wiendata/TiC$ ls TiC.struct username@computername:~/wiendata/TiC$ init_lapw -b -numk 1000 ... username@computername:~/wiendata/TiC$ run_lapw ... username@computername:~/wiendata/TiC$ ls TiC.scf TiC.scf username@computername:~/wiendata/TiC$ save_lapw -d TiCscf ... username@computername:~/wiendata/TiC$ restore_lapw -d TiCscf ... username@computername:~/wiendata/TiC$ ls TiC.scf ls: cannot access TiC.scf: No such file or directory username@computername:~/wiendata/TiC$ sed -n 118p $WIENROOT/restore_lapw | cut -c 236-261 $savedir/$savefile.scf2* username@computername:~/wiendata/TiC$ gedit $WIENROOT/restore_lapw username@computername:~/wiendata/TiC$ sed -n 118p $WIENROOT/restore_lapw | cut -c 236-260 $savedir/$savefile.scf* username@computername:~/wiendata/TiC$ restore_lapw -d TiCscf ... username@computername:~/wiendata/TiC$ ls TiC.scf TiC.scf ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] which file I can delete
Dear Dr. Bhamu you forget to put "-d" which explain why you did not restore from the files contained in the directory. You must use the command restore_lapw -d directory More details, here: http://100.36.165.205/usersguide/5_Shell_scripts.html#SECTION05222000 Regards Xavier Le 24/04/2016 22:25, Dr. K. C. Bhamu a écrit : Dear Prof Tran restore_lapw -f case did not restore the case.scf file in parent DIR. In parent DIR I have only case.scf0, case.scf1 and so on but not case.scf which was save in a DIR when I used save_lapw. any issue or I should copy it manually? regards Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Sat, Apr 23, 2016 at 1:28 PM, <t...@theochem.tuwien.ac.at <mailto:t...@theochem.tuwien.ac.at>> wrote: Hi, When a calculation is completed, it is recommended to use save_lapw to save the important files (inputs, scf, clmsum) under a new name. Since the vector file is not included in these renamed files it should not be a problem to transfer them. F. Tran On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote: Date: Sat, 23 Apr 2016 09:10:46 From: Dr. K. C. Bhamu <kcbham...@gmail.com <mailto:kcbham...@gmail.com>> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at>> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>> Subject: [Wien] which file I can delete Dear Wien2k users I relaxed a structure and have couples of clmsum and vector files which are very large and its very difficult to take them from remote to local. So please suggest is there any idea so that I can delete some of these files (unnecessary large files) and by doing this I can get files very easily from host. Sincerely Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] which file I can delete
Sorry, that was the autocorrection of my iPad, it should have been "No, it removes all unnecessary large files, for example the vector files. I like programs that think that they know what I mean, at least they make me laughing Suggestion for like is Likör, hmm what did these guys drink when they have written the program Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Fecher, Gerhard Gesendet: Samstag, 23. April 2016 12:15 An: A Mailing list for WIEN2k users Betreff: AW: [Wien] which file I can delete No it renovier all ( say better most of) the unnecessary Karge files, Form example the vector Filets It just does not remove the empty files, this you have to do by yourself Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Samstag, 23. April 2016 11:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] which file I can delete Thank you Prof Gerhard. Does "clean_lapw" delete only empty files? I thought it deletes all scf run and should br run when we have to try fresh scf. Sincerely Bhamu On Sat, Apr 23, 2016 at 3:10 PM, Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote: clean_lapw ??? you may modify it to delete also all empty files Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at> [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at> [t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at>] Gesendet: Samstag, 23. April 2016 09:58 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] which file I can delete Hi, When a calculation is completed, it is recommended to use save_lapw to save the important files (inputs, scf, clmsum) under a new name. Since the vector file is not included in these renamed files it should not be a problem to transfer them. F. Tran On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote: >Date: Sat, 23 Apr 2016 09:10:46 >From: Dr. K. C. Bhamu <kcbham...@gmail.com<mailto:kcbham...@gmail.com>> >Reply-To: A Mailing list for WIEN2k users ><wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> >To: A Mailing list for WIEN2k users ><Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>> >Subject: [Wien] which file I can delete > >Dear Wien2k users > >I relaxed a structure and have couples of clmsum and vector files which are >very large and its very difficult to take them from remote to local. >So please suggest is there any idea so that I can delete some of these files >(unnecessary large files) and by doing this I can get files very easily from >host. > >Sincerely >Bhamu > > > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] which file I can delete
No it renovier all ( say better most of) the unnecessary Karge files, Form example the vector Filets It just does not remove the empty files, this you have to do by yourself Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Samstag, 23. April 2016 11:57 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] which file I can delete Thank you Prof Gerhard. Does "clean_lapw" delete only empty files? I thought it deletes all scf run and should br run when we have to try fresh scf. Sincerely Bhamu On Sat, Apr 23, 2016 at 3:10 PM, Fecher, Gerhard <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>> wrote: clean_lapw ??? you may modify it to delete also all empty files Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at> [wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at> [t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at>] Gesendet: Samstag, 23. April 2016 09:58 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] which file I can delete Hi, When a calculation is completed, it is recommended to use save_lapw to save the important files (inputs, scf, clmsum) under a new name. Since the vector file is not included in these renamed files it should not be a problem to transfer them. F. Tran On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote: >Date: Sat, 23 Apr 2016 09:10:46 >From: Dr. K. C. Bhamu <kcbham...@gmail.com<mailto:kcbham...@gmail.com>> >Reply-To: A Mailing list for WIEN2k users ><wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> >To: A Mailing list for WIEN2k users ><Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>> >Subject: [Wien] which file I can delete > >Dear Wien2k users > >I relaxed a structure and have couples of clmsum and vector files which are >very large and its very difficult to take them from remote to local. >So please suggest is there any idea so that I can delete some of these files >(unnecessary large files) and by doing this I can get files very easily from >host. > >Sincerely >Bhamu > > > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] which file I can delete
Thank you Prof Gerhard. Does "clean_lapw" delete only empty files? I thought it deletes all scf run and should br run when we have to try fresh scf. Sincerely Bhamu On Sat, Apr 23, 2016 at 3:10 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote: > clean_lapw ??? > > you may modify it to delete also all empty files > > Ciao > Gerhard > > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: > "I think the problem, to be quite honest with you, > is that you have never actually known what the question is." > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von > t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] > Gesendet: Samstag, 23. April 2016 09:58 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] which file I can delete > > Hi, > > When a calculation is completed, it is recommended to use > save_lapw to save the important files (inputs, scf, clmsum) > under a new name. Since the vector file is not included in these > renamed files it should not be a problem to transfer them. > > F. Tran > > On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote: > > >Date: Sat, 23 Apr 2016 09:10:46 > >From: Dr. K. C. Bhamu <kcbham...@gmail.com> > >Reply-To: A Mailing list for WIEN2k users < > wien@zeus.theochem.tuwien.ac.at> > >To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> > >Subject: [Wien] which file I can delete > > > >Dear Wien2k users > > > >I relaxed a structure and have couples of clmsum and vector files which > are very large and its very difficult to take them from remote to local. > >So please suggest is there any idea so that I can delete some of these > files (unnecessary large files) and by doing this I can get files very > easily from host. > > > >Sincerely > >Bhamu > > > > > > > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] which file I can delete
clean_lapw ??? you may modify it to delete also all empty files Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Samstag, 23. April 2016 09:58 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] which file I can delete Hi, When a calculation is completed, it is recommended to use save_lapw to save the important files (inputs, scf, clmsum) under a new name. Since the vector file is not included in these renamed files it should not be a problem to transfer them. F. Tran On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote: >Date: Sat, 23 Apr 2016 09:10:46 >From: Dr. K. C. Bhamu <kcbham...@gmail.com> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> >Subject: [Wien] which file I can delete > >Dear Wien2k users > >I relaxed a structure and have couples of clmsum and vector files which are >very large and its very difficult to take them from remote to local. >So please suggest is there any idea so that I can delete some of these files >(unnecessary large files) and by doing this I can get files very easily from >host. > >Sincerely >Bhamu > > > > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] which file I can delete
Hi, When a calculation is completed, it is recommended to use save_lapw to save the important files (inputs, scf, clmsum) under a new name. Since the vector file is not included in these renamed files it should not be a problem to transfer them. F. Tran On Saturday 2016-04-23 09:10, Dr. K. C. Bhamu wrote: Date: Sat, 23 Apr 2016 09:10:46 From: Dr. K. C. Bhamu <kcbham...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] which file I can delete Dear Wien2k users I relaxed a structure and have couples of clmsum and vector files which are very large and its very difficult to take them from remote to local. So please suggest is there any idea so that I can delete some of these files (unnecessary large files) and by doing this I can get files very easily from host. Sincerely Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
