Re: [Wien] how to increase number of k points through script [Revised]

[Dr. K. C. Bhamu]

Thank you Gavin
Its working

Sincerely
Bhamu




On Sun, Apr 24, 2016 at 2:07 AM, Gavin Abo  wrote:

> Have you tried creating a temporary file (e.g., named kgenpt) containing
> the number of k-points value followed by redirecting the file as input to
> "x kgen"?  That might work.  For example, if want "x kgen" to run with 2000
> k-points, you could try adding to the job script:
>
> echo "2000" > kgenpt
> x kgen < kgenpt
>
> On 4/23/2016 2:03 PM, Dr. K. C. Bhamu wrote:
>
> Yes, agreed!!!
>
> Then how to increase the k-points for optic program through job script?
> Because in job file we can mention only "x kgen" but then what about the
> number that we need to define?
>
> Sincerely
> Bhamu
>
>
> 
> Dr. K. C. Bhamu
> (UGC-Dr. D. S. Kothari Postdoc Fellow)
> Department of Physics
> Goa University, Goa-403 206
> India
> Mob. No.  +91-9975238952
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] how to increase number of k points through script [Revised]

[Gavin Abo]

Have you tried creating a temporary file (e.g., named kgenpt) containing 
the number of k-points value followed by redirecting the file as input 
to "x kgen"?  That might work.  For example, if want "x kgen" to run 
with 2000 k-points, you could try adding to the job script:


echo "2000" > kgenpt
x kgen < kgenpt

On 4/23/2016 2:03 PM, Dr. K. C. Bhamu wrote:

Yes, agreed!!!

Then how to increase the k-points for optic program through job script?
Because in job file we can mention only "x kgen" but then what about 
the number that we need to define?


Sincerely
Bhamu



Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952
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Re: [Wien] how to increase number of k points through script [Revised]

[Dr. K. C. Bhamu]

Yes, agreed!!!

Then how to increase the k-points for optic program through job script?
Because in job file we can mention only "x kgen" but then what about the
number that we need to define?

Sincerely
Bhamu



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 Sun, Apr 24, 2016 at 1:21 AM, Laurence Marks 
wrote:

> ?
>
> init_lapw will recreate the initial density, so you would have to converge
> again!
>
> On Sat, Apr 23, 2016 at 2:12 PM, Dr. K. C. Bhamu 
> wrote:
>
>> I think I got my answer my self.
>> I should run init_lapw and then increase the k-points and then re-run
>> init_lapw if one has to reduce the k-points.
>>
>>
>> regards
>> Bhamu
>>
>>
>> On Sat, Apr 23, 2016 at 1:13 PM, Dr. K. C. Bhamu 
>> wrote:
>>
>>> Dear Wien2k experts
>>>
>>> I want to increase k points for optic program.
>>> None program run on terminal. So,I run each program via script.
>>> Everything is fine.
>>> Now I want to increase number of k-points for optical properties so
>>> please suggest me how to run "x kgen" through script (SGE) so that I can
>>> increas the k-points.
>>> I ran simply "x kgen" through sciprt but is not working:
>>>
>>>
>>> forrtl: severe (24): end-of-file during read, unit -4, file
>>> /proc/32169/fd/0
>>> Image  PCRoutineLine
>>> Source
>>> kgen   004200F9  Unknown   Unknown
>>> Unknown
>>> kgen   00403D72  MAIN__228
>>> main.f
>>> kgen   00403316  Unknown   Unknown
>>> Unknown
>>> libc.so.6  00365BA1ECDD  Unknown   Unknown
>>> Unknown
>>> kgen
>>>
>>> Please suggest me how to increase k-points through script.
>>>
>>> Sincerely
>>> Bhamu
>>>
>>
>>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
> ___
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>
>
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Re: [Wien] how to increase number of k points through script [Revised]

[Laurence Marks]

?

init_lapw will recreate the initial density, so you would have to converge
again!

On Sat, Apr 23, 2016 at 2:12 PM, Dr. K. C. Bhamu 
wrote:

> I think I got my answer my self.
> I should run init_lapw and then increase the k-points and then re-run
> init_lapw if one has to reduce the k-points.
>
>
> regards
> Bhamu
>
>
> On Sat, Apr 23, 2016 at 1:13 PM, Dr. K. C. Bhamu 
> wrote:
>
>> Dear Wien2k experts
>>
>> I want to increase k points for optic program.
>> None program run on terminal. So,I run each program via script.
>> Everything is fine.
>> Now I want to increase number of k-points for optical properties so
>> please suggest me how to run "x kgen" through script (SGE) so that I can
>> increas the k-points.
>> I ran simply "x kgen" through sciprt but is not working:
>>
>>
>> forrtl: severe (24): end-of-file during read, unit -4, file
>> /proc/32169/fd/0
>> Image  PCRoutineLineSource
>> kgen   004200F9  Unknown   Unknown
>> Unknown
>> kgen   00403D72  MAIN__228  main.f
>> kgen   00403316  Unknown   Unknown
>> Unknown
>> libc.so.6  00365BA1ECDD  Unknown   Unknown
>> Unknown
>> kgen
>>
>> Please suggest me how to increase k-points through script.
>>
>> Sincerely
>> Bhamu
>>
>
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] how to increase number of k points through script [Revised]

[Dr. K. C. Bhamu]

I think I got my answer my self.
I should run init_lapw and then increase the k-points and then re-run
init_lapw if one has to reduce the k-points.


regards
Bhamu


On Sat, Apr 23, 2016 at 1:13 PM, Dr. K. C. Bhamu 
wrote:

> Dear Wien2k experts
>
> I want to increase k points for optic program.
> None program run on terminal. So,I run each program via script.
> Everything is fine.
> Now I want to increase number of k-points for optical properties so please
> suggest me how to run "x kgen" through script (SGE) so that I can increas
> the k-points.
> I ran simply "x kgen" through sciprt but is not working:
>
>
> forrtl: severe (24): end-of-file during read, unit -4, file
> /proc/32169/fd/0
> Image  PCRoutineLineSource
> kgen   004200F9  Unknown   Unknown  Unknown
> kgen   00403D72  MAIN__228  main.f
> kgen   00403316  Unknown   Unknown  Unknown
> libc.so.6  00365BA1ECDD  Unknown   Unknown  Unknown
> kgen
>
> Please suggest me how to increase k-points through script.
>
> Sincerely
> Bhamu
>
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Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

[Dr. K. C. Bhamu]

Yes I should have to ask more clearly.
Please see:
When I have a single unit (smallest with 4 atom) cell then I know for which
orbital I have to plot DOSS. But in case of very large system having more
than 20 atoms (these may be inequivalent) it is not possible to plot DOSS
for all atoms. So we need to identify the positions/number of atoms that
contributes in max to the material properties/calculation.

In my case I have 43 inequivalent atoms and now want to find for which atom
I should plot the DOSS. I have read somewhere that these atoms are mentions
in the last steps of case.outputnn file. In the present file that I sent
you I was looking in between the line number 7217 to 7244. But I am not
finding the number of atoms contributing into calculation as there must be
a Mg (doped atom) and I did not find there.

So please tell me from my case.outputnn (please correct it file is
different) and then suggest from that file that how to identify the number
of inequivalent atoms with position (like Al1 or Al2 or Cu 1 or Cu2 .)
participation in calculation in maximum.

Hope now it is more clear.

another query for Band structure:


2. In the present case the compound is semiconductor with band gap of
around 1.98eV but, if I enlarge the band structure (*.bands.agr that I sent
you) at FER level I found that few bands are crossing the FER by an amount
of 0.02. Please see the band structure around Fermi level.
Is, the crossing the Fermi level by bands with this less scale, this
sign of any error or we can neglect this?

regards
Bhamu





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 6:51 PM,  wrote:

> You have to explain more clearly what is your problem with DOS.
>
> On Saturday 2016-04-23 10:45, Dr. K. C. Bhamu wrote:
>
> Date: Sat, 23 Apr 2016 10:45:22
>> 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] Fwd: Thank you Tran two more query for DOSS and band
>>
>> Thank you very much Prof Tran
>>
>> I got the point. save_lapw will have important files and will copy them.
>>
>> I have two more query.
>> 1. I have a 4x4x2 super cell with 43 equivalent positions. We know doss
>> for
>> all these positions will not be possible so as I know:
>> I have to select the atoms mentioned at the end of *.outputnn file.
>> But in my case I doped Mg in CuAlO2 but Mg is not there.
>>
>>
>> Please guide me which atoms I should take for DOSS plot.
>>
>> 2. In *.bands.agr, if I enlarge the band structure at FER level I found
>> that
>> bands are crossing the FER by an amount of 0.02.
>> Is this any sign of error or we can neglect this.
>>
>>Substitutional doping is 1.56% (one atom among 64).
>>
>> Files are sent in your  private mail as including these files it was not
>> possible to sent mail in mailing list.
>> I remember in the scf run I did not get any kind of error.
>>
>>
>>
>>
>> Sincerely
>> Bhamu
>>
>> 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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>>  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

[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 
> 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 >
>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

[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 
> 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 >
>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

[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 
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 
> >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
> 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

[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 
>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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[Wien] Fwd: Thank you Tran two more query for DOSS and band

[Dr. K. C. Bhamu]

Thank you very much Prof Tran

I got the point. save_lapw will have important files and will copy them.

I have two more query.
1. I have a 4x4x2 super cell with 43 equivalent positions. We know doss for
all these positions will not be possible so as I know:
I have to select the atoms mentioned at the end of *.outputnn file.
But in my case I doped Mg in CuAlO2 but Mg is not there.


Please guide me which atoms I should take for DOSS plot.

2. In *.bands.agr, if I enlarge the band structure at FER level I found
that bands are crossing the FER by an amount of 0.02.
Is this any sign of error or we can neglect this.

   Substitutional doping is 1.56% (one atom among 64).

Files are sent in your  private mail as including these files it was not
possible to sent mail in mailing list.
I remember in the scf run I did not get any kind of error.




Sincerely
Bhamu

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
> 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

[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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[Wien] how to increase number of k points through script

[Dr. K. C. Bhamu]

Dear Wien2k experts

I want to increase k points for optic program.
None program run on terminal. So,I run each program via script.
Everything is fine.
Now I want to increase number of k-points for optical properties so please
suggest me how to run "x kgen" through script (SGE) so that I can increas
the k-points.
I ran simply "x kgen" through sciprt but is not working:


forrtl: severe (24): end-of-file during read, unit -4, file /proc/32169/fd/0
Image  PCRoutineLineSource
kgen   004200F9  Unknown   Unknown  Unknown
kgen   00403D72  MAIN__228  main.f
kgen   00403316  Unknown   Unknown  Unknown
libc.so.6  00365BA1ECDD  Unknown   Unknown  Unknown
kgen

Please suggest me how to increase k-points through script.

Sincerely
Bhamu
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