Re: [Wien] which file I can delete

2016-04-25 Thread Dr. K. C. Bhamu
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

Re: [Wien] which file I can delete

2016-04-25 Thread Stefaan Cottenier
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

Re: [Wien] which file I can delete

2016-04-25 Thread Gavin Abo
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)

Re: [Wien] which file I can delete

2016-04-24 Thread Xavier Rocquefelte
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

Re: [Wien] which file I can delete

2016-04-24 Thread Dr. K. C. Bhamu
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

Re: [Wien] which file I can delete

2016-04-23 Thread Fecher, Gerhard
.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 no

Re: [Wien] which file I can delete

2016-04-23 Thread Fecher, Gerhard
87 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

Re: [Wien] which file I can delete

2016-04-23 Thread Dr. K. C. Bhamu
: 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 >

Re: [Wien] which file I can delete

2016-04-23 Thread Fecher, Gerhard
[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 impor

Re: [Wien] which file I can delete

2016-04-23 Thread tran
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.