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 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
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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 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
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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 $WIENROOT/VERSION
WIEN2k_14.2 (Release 15/10/2014)
username@computername:~/wiendata/TiC$ 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
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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 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, > 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 >
Reply-To: A Mailing list for WIEN2k users
>
To: A Mailing list for WIEN2k users
>
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




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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




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,  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 
>> Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users 
>> 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
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> 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
>
>
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Re: [Wien] which file I can delete

2016-04-23 Thread Fecher, Gerhard
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
>
>
>
>
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SEARCH the MAILING-LIST at:  
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Re: [Wien] which file I can delete

2016-04-23 Thread Fecher, Gerhard
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
>
>
>
>
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Re: [Wien] which file I can delete

2016-04-23 Thread Dr. K. C. Bhamu
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
>
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Re: [Wien] which file I can delete

2016-04-23 Thread Fecher, Gerhard
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
>
>
>
>
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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. Bhamu wrote:


Date: Sat, 23 Apr 2016 09:10:46
From: Dr. K. C. Bhamu 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
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



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